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qs_scf.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for the Quickstep SCF run.
10!> \par History
11!> - Joost VandeVondele (02.2002)
12!> added code for: incremental (pab and gvg) update
13!> initialisation (init_cube, l_info)
14!> - Joost VandeVondele (02.2002)
15!> called the poisson code of the classical part
16!> this takes into account the spherical cutoff and allows for
17!> isolated systems
18!> - Joost VandeVondele (02.2002)
19!> added multiple grid feature
20!> changed to spherical cutoff consistently (?)
21!> therefore removed the gradient correct functionals
22!> - updated with the new QS data structures (10.04.02,MK)
23!> - copy_matrix replaced by transfer_matrix (11.04.02,MK)
24!> - nrebuild_rho and nrebuild_gvg unified (12.04.02,MK)
25!> - set_mo_occupation for smearing of the MO occupation numbers
26!> (17.04.02,MK)
27!> - MO level shifting added (22.04.02,MK)
28!> - Usage of TYPE mo_set_p_type
29!> - Joost VandeVondele (05.2002)
30!> added cholesky based diagonalisation
31!> - 05.2002 added pao method [fawzi]
32!> - parallel FFT (JGH 22.05.2002)
33!> - 06.2002 moved KS matrix construction to qs_build_KS_matrix.F [fawzi]
34!> - started to include more LSD (01.2003,Joost VandeVondele)
35!> - 02.2003 scf_env [fawzi]
36!> - got rid of nrebuild (01.2004, Joost VandeVondele)
37!> - 10.2004 removed pao [fawzi]
38!> - 03.2006 large cleaning action [Joost VandeVondele]
39!> - High-spin ROKS added (05.04.06,MK)
40!> - Mandes (10.2013)
41!> intermediate energy communication with external communicator added
42!> - kpoints (08.2014, JGH)
43!> - unified k-point and gamma-point code (2014.11) [Ole Schuett]
44!> - added extra SCF loop for CDFT constraints (12.2015) [Nico Holmberg]
45!> \author Matthias Krack (30.04.2001)
46! **************************************************************************************************
47MODULE qs_scf
48 USE atomic_kind_types, ONLY: atomic_kind_type
49 USE cp_blacs_env, ONLY: cp_blacs_env_type
50 USE cp_cfm_types, ONLY: cp_cfm_create,&
51 cp_cfm_release,&
52 cp_cfm_to_fm,&
53 cp_cfm_type,&
54 cp_fm_to_cfm
55 USE cp_control_types, ONLY: dft_control_type
56 USE cp_dbcsr_api, ONLY: &
57 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_info, &
58 dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, dbcsr_set, dbcsr_type, &
59 dbcsr_type_no_symmetry
60 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
61 copy_fm_to_dbcsr,&
62 copy_fm_to_dbcsr_bc,&
63 cp_dbcsr_m_by_n_from_row_template,&
64 dbcsr_deallocate_matrix_set
65 USE cp_files, ONLY: close_file
66 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type
67 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
68 cp_fm_struct_release,&
69 cp_fm_struct_type
70 USE cp_fm_types, ONLY: cp_fm_create,&
71 cp_fm_init_random,&
72 cp_fm_release,&
73 cp_fm_to_fm,&
74 cp_fm_type
75 USE cp_log_handling, ONLY: cp_add_default_logger,&
76 cp_get_default_logger,&
77 cp_logger_release,&
78 cp_logger_type,&
79 cp_rm_default_logger,&
80 cp_to_string
81 USE cp_output_handling, ONLY: cp_add_iter_level,&
82 cp_iterate,&
83 cp_p_file,&
84 cp_print_key_should_output,&
85 cp_print_key_unit_nr,&
86 cp_rm_iter_level
87 USE cp_result_methods, ONLY: get_results,&
88 test_for_result
89 USE cp_result_types, ONLY: cp_result_type
90 USE dft_plus_u, ONLY: lowdin_kp_apply
91 USE ec_env_types, ONLY: energy_correction_type
92 USE input_constants, ONLY: &
93 broyden_type_1, broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, &
94 broyden_type_2, broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
95 cdft2ot, cholesky_dbcsr, diag_update_method_adiis, history_guess, ot2cdft, &
96 ot_precond_fermi_low_rank, ot_precond_full_all, ot_precond_full_all_covariant, &
97 ot_precond_full_kinetic, ot_precond_full_single, ot_precond_full_single_inverse, &
98 ot_precond_none, ot_precond_s_inverse, outer_scf_becke_constraint, &
99 outer_scf_hirshfeld_constraint, outer_scf_optimizer_broyden, &
100 outer_scf_optimizer_newton_ls, plus_u_lowdin, sic_eo, smear_fermi_dirac, smear_gaussian, &
101 smear_mp, smear_mv, tblite_scc_mixer_tblite
102 USE input_section_types, ONLY: section_vals_get_subs_vals,&
103 section_vals_type
104 USE kinds, ONLY: default_path_length,&
105 default_string_length,&
106 dp
107 USE kpoint_io, ONLY: write_kpoints_restart
108 USE kpoint_methods, ONLY: kpoint_initialize_mo_set,&
109 kpoint_initialize_mos
110 USE kpoint_types, ONLY: get_kpoint_info,&
111 kpoint_env_type,&
112 kpoint_type
113 USE machine, ONLY: m_flush,&
114 m_walltime
115 USE mathlib, ONLY: invert_matrix
116 USE message_passing, ONLY: mp_comm_type,&
117 mp_para_env_type
118 USE particle_types, ONLY: particle_type
119 USE physcon, ONLY: evolt
120 USE preconditioner, ONLY: &
121 make_preconditioner_complex_fermi_low_rank, make_preconditioner_complex_full_all, &
122 make_preconditioner_complex_full_all_covariant, make_preconditioner_complex_full_kinetic, &
123 make_preconditioner_complex_full_s_inverse, make_preconditioner_complex_full_single, &
124 make_preconditioner_complex_full_single_inverse, prepare_preconditioner, &
125 restart_preconditioner
126 USE preconditioner_types, ONLY: destroy_preconditioner,&
127 init_preconditioner
128 USE pw_env_types, ONLY: pw_env_get,&
129 pw_env_type
130 USE pw_pool_types, ONLY: pw_pool_type
131 USE qs_block_davidson_types, ONLY: block_davidson_deallocate
132 USE qs_cdft_scf_utils, ONLY: build_diagonal_jacobian,&
133 create_tmp_logger,&
134 initialize_inverse_jacobian,&
135 prepare_jacobian_stencil,&
136 print_inverse_jacobian,&
137 restart_inverse_jacobian
138 USE qs_cdft_types, ONLY: cdft_control_type
139 USE qs_charge_mixing, ONLY: charge_mixing_scc_error
140 USE qs_charges_types, ONLY: qs_charges_type
141 USE qs_density_matrices, ONLY: calculate_density_matrix
142 USE qs_density_mixing_types, ONLY: gspace_mixing_nr
143 USE qs_diis, ONLY: qs_diis_b_clear,&
144 qs_diis_b_clear_kp,&
145 qs_diis_b_create,&
146 qs_diis_b_create_kp
147 USE qs_energy_types, ONLY: qs_energy_type
148 USE qs_environment_types, ONLY: get_qs_env,&
149 qs_environment_type,&
150 set_qs_env
151 USE qs_fod, ONLY: qs_fod_validate
152 USE qs_integrate_potential, ONLY: integrate_v_rspace
153 USE qs_kind_types, ONLY: get_qs_kind,&
154 qs_kind_type
155 USE qs_kpoint_operators, ONLY: kpoint_operator_get_local,&
156 kpoint_operator_store
157 USE qs_kpoint_state, ONLY: qs_kpoint_copy_spin_mos,&
158 qs_kpoint_mos_initialized,&
159 qs_kpoint_set_fixed_occupations,&
160 qs_kpoint_state_canonicalize_fixed,&
161 qs_kpoint_state_commit,&
162 qs_kpoint_state_prepare_fixed_density
163 USE qs_ks_atom, ONLY: update_ks_atom
164 USE qs_ks_methods, ONLY: evaluate_core_matrix_traces,&
165 qs_ks_update_qs_env
166 USE qs_ks_types, ONLY: get_ks_env,&
167 qs_ks_did_change,&
168 qs_ks_env_type
169 USE qs_local_rho_types, ONLY: local_rho_set_create,&
170 local_rho_set_release,&
171 local_rho_type
172 USE qs_matrix_pools, ONLY: mpools_get,&
173 mpools_rebuild_fm_pools,&
174 mpools_release
175 USE qs_mixing_utils, ONLY: mixing_init
176 USE qs_mo_io, ONLY: write_mo_set_to_restart
177 USE qs_mo_methods, ONLY: make_basis_simple,&
178 make_basis_sm
179 USE qs_mo_occupation, ONLY: set_mo_occupation
180 USE qs_mo_types, ONLY: allocate_mo_set,&
181 deallocate_mo_set,&
182 duplicate_mo_set,&
183 get_mo_set,&
184 init_mo_set,&
185 mo_set_restrict,&
186 mo_set_type,&
187 reassign_allocated_mos
188 USE qs_ot, ONLY: qs_ot_get_orbitals_ref_complex,&
189 qs_ot_get_p_complex,&
190 qs_ot_new_preconditioner
191 USE qs_ot_scf, ONLY: ot_scf_destroy,&
192 ot_scf_init,&
193 ot_scf_read_input
194 USE qs_ot_types, ONLY: &
195 qs_ot_allocate, qs_ot_allocate_complex_state, qs_ot_channel_index, &
196 qs_ot_check_channel_context, qs_ot_init, qs_ot_kpoint_preconditioner_solver_supported, &
197 qs_ot_kpoint_preconditioner_supported, qs_ot_number_of_channels, qs_ot_set_context
198 USE qs_outer_scf, ONLY: outer_loop_gradient,&
199 outer_loop_optimize,&
200 outer_loop_purge_history,&
201 outer_loop_switch,&
202 outer_loop_update_qs_env
203 USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals
204 USE qs_rho_atom_types, ONLY: rho_atom_type,&
205 zero_rho_atom_integrals
206 USE qs_rho_methods, ONLY: qs_rho_update_rho
207 USE qs_rho_types, ONLY: qs_rho_get,&
208 qs_rho_type
209 USE qs_scf_diagonalization, ONLY: do_general_diag_kp
210 USE qs_scf_initialization, ONLY: qs_scf_env_initialize
211 USE qs_scf_loop_utils, ONLY: &
212 qs_scf_candidate_density_delta, qs_scf_check_inner_exit, qs_scf_check_outer_exit, &
213 qs_scf_commit_density_candidate, qs_scf_density_mixing, qs_scf_inner_finalize, &
214 qs_scf_kp_search_endpoint, qs_scf_new_mos, qs_scf_new_mos_kp, qs_scf_rho_update, &
215 qs_scf_set_loop_flags
216 USE qs_scf_output, ONLY: qs_scf_cdft_info,&
217 qs_scf_cdft_initial_info,&
218 qs_scf_gce_info,&
219 qs_scf_loop_info,&
220 qs_scf_loop_print,&
221 qs_scf_outer_loop_info,&
222 qs_scf_write_mos
223 USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
224 USE qs_scf_subspace, ONLY: qs_scf_subspace_build,&
225 qs_scf_subspace_push,&
226 qs_scf_subspace_restart,&
227 qs_scf_subspace_update_shift
228 USE qs_scf_subspace_types, ONLY: qs_scf_subspace_buffer_clear,&
229 qs_scf_subspace_buffer_create,&
230 qs_scf_subspace_buffer_release
231 USE qs_scf_types, ONLY: &
232 block_davidson_diag_method_nr, block_krylov_diag_method_nr, filter_matrix_diag_method_nr, &
233 general_diag_method_nr, ot_diag_method_nr, ot_method_nr, qs_scf_env_type, &
234 smeagol_method_nr, special_diag_method_nr
235 USE qs_vxc_atom, ONLY: gapw_cdft_one_center
236 USE qs_wf_history_methods, ONLY: wfi_purge_history,&
237 wfi_update
238 USE scf_control_types, ONLY: scf_control_type
239 USE smeagol_interface, ONLY: run_smeagol_bulktrans,&
240 run_smeagol_emtrans
241 USE tblite_interface, ONLY: tb_get_energy,&
242 tb_native_scc_mixer_active,&
243 tb_scf_mixer_error,&
244 tb_update_charges
245#include "./base/base_uses.f90"
246
247 IMPLICIT NONE
248
249 PRIVATE
250
251 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf'
252 INTEGER, PARAMETER, PRIVATE :: kp_ot_entry_initial = 1, &
253 kp_ot_entry_reuse = 2, &
254 kp_ot_entry_resized = 3, &
255 kp_ot_entry_refresh = 4
256 LOGICAL, PRIVATE :: reuse_precond = .false.
257 LOGICAL, PRIVATE :: used_history = .false.
258
259 PUBLIC :: scf, scf_env_cleanup, scf_env_do_scf, cdft_scf, init_scf_loop
260
261CONTAINS
262
263! **************************************************************************************************
264!> \brief perform an scf procedure in the given qs_env
265!> \param qs_env the qs_environment where to perform the scf procedure
266!> \param has_converged ...
267!> \param total_scf_steps ...
268!> \par History
269!> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
270!> \author fawzi
271!> \note
272! **************************************************************************************************
273 SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
274 TYPE(qs_environment_type), POINTER :: qs_env
275 LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
276 INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
277
278 INTEGER :: ihistory, max_scf_tmp, tsteps
279 LOGICAL :: converged, outer_scf_loop, should_stop
280 LOGICAL, SAVE :: first_step_flag = .true.
281 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
282 TYPE(cp_logger_type), POINTER :: logger
283 TYPE(dft_control_type), POINTER :: dft_control
284 TYPE(qs_scf_env_type), POINTER :: scf_env
285 TYPE(scf_control_type), POINTER :: scf_control
286 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
287
288 NULLIFY (scf_env)
289 logger => cp_get_default_logger()
290 cpassert(ASSOCIATED(qs_env))
291 IF (PRESENT(has_converged)) THEN
292 has_converged = .false.
293 END IF
294 IF (PRESENT(total_scf_steps)) THEN
295 total_scf_steps = 0
296 END IF
297 CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
298 dft_control=dft_control, scf_control=scf_control)
299 CALL qs_fod_validate(input, logger, qs_env)
300 qs_env%scf_convergence_available = .false.
301 qs_env%scf_converged = .false.
302 IF (scf_control%max_scf > 0) THEN
303
304 dft_section => section_vals_get_subs_vals(input, "DFT")
305 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
306
307 IF (.NOT. ASSOCIATED(scf_env)) THEN
308 CALL qs_scf_env_initialize(qs_env, scf_env)
309 ! Moved here from qs_scf_env_initialize to be able to have more scf_env
310 CALL set_qs_env(qs_env, scf_env=scf_env)
311 ELSE
312 CALL qs_scf_env_initialize(qs_env, scf_env)
313 END IF
314
315 IF ((scf_control%density_guess == history_guess) .AND. (first_step_flag)) THEN
316 max_scf_tmp = scf_control%max_scf
317 scf_control%max_scf = 1
318 outer_scf_loop = scf_control%outer_scf%have_scf
319 scf_control%outer_scf%have_scf = .false.
320 END IF
321
322 IF (.NOT. dft_control%qs_control%cdft) THEN
323 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
324 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
325 ELSE
326 ! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
327 CALL cdft_scf(qs_env=qs_env, should_stop=should_stop, &
328 has_converged=converged, total_scf_steps=tsteps)
329 END IF
330
331 qs_env%scf_convergence_available = .true.
332 qs_env%scf_converged = converged
333
334 ! If SCF has not converged, then we should not start MP2
335 IF (ASSOCIATED(qs_env%mp2_env)) qs_env%mp2_env%hf_fail = .NOT. converged
336
337 ! Add the converged outer_scf SCF gradient(s)/variable(s) to history
338 IF (scf_control%outer_scf%have_scf) THEN
339 ihistory = scf_env%outer_scf%iter_count
340 CALL get_qs_env(qs_env, gradient_history=gradient_history, &
341 variable_history=variable_history)
342 ! We only store the latest two values
343 gradient_history(:, 1) = gradient_history(:, 2)
344 gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
345 variable_history(:, 1) = variable_history(:, 2)
346 variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
347 ! Reset flag
348 IF (used_history) used_history = .false.
349 ! Update a counter and check if the Jacobian should be deallocated
350 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
351 scf_control%outer_scf%cdft_opt_control%ijacobian(2) = scf_control%outer_scf%cdft_opt_control%ijacobian(2) + 1
352 IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) >= &
353 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. &
354 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) THEN
355 scf_env%outer_scf%deallocate_jacobian = .true.
356 END IF
357 END IF
358 END IF
359 ! *** add the converged wavefunction to the wavefunction history
360 IF ((ASSOCIATED(qs_env%wf_history)) .AND. &
361 ((scf_control%density_guess /= history_guess) .OR. &
362 (.NOT. first_step_flag))) THEN
363 IF (.NOT. dft_control%qs_control%cdft) THEN
364 ! No next geometry step in a standalone single-point calculation.
365 IF (.NOT. qs_env%skip_wf_history) THEN
366 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
367 END IF
368 ELSE
369 IF (dft_control%qs_control%cdft_control%should_purge) THEN
370 CALL wfi_purge_history(qs_env)
371 CALL outer_loop_purge_history(qs_env)
372 dft_control%qs_control%cdft_control%should_purge = .false.
373 ELSE
374 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
375 END IF
376 END IF
377 ELSE IF ((scf_control%density_guess == history_guess) .AND. &
378 (first_step_flag)) THEN
379 scf_control%max_scf = max_scf_tmp
380 scf_control%outer_scf%have_scf = outer_scf_loop
381 first_step_flag = .false.
382 END IF
383
384 ! *** compute properties that depend on the converged wavefunction
385 IF (.NOT. (should_stop)) CALL qs_scf_compute_properties(qs_env)
386
387 ! *** SMEAGOL interface ***
388 IF (.NOT. (should_stop)) THEN
389 ! compute properties that depend on the converged wavefunction ..
390 CALL run_smeagol_emtrans(qs_env, last=.true., iter=0)
391 ! .. or save matrices related to bulk leads
392 CALL run_smeagol_bulktrans(qs_env)
393 END IF
394
395 ! *** cleanup
396 CALL scf_env_cleanup(scf_env)
397 IF (dft_control%qs_control%cdft) THEN
398 CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
399 END IF
400
401 IF (PRESENT(has_converged)) THEN
402 has_converged = converged
403 END IF
404 IF (PRESENT(total_scf_steps)) THEN
405 total_scf_steps = tsteps
406 END IF
407
408 END IF
409
410 END SUBROUTINE scf
411
412! **************************************************************************************************
413!> \brief perform an scf loop
414!> \param scf_env the scf_env where to perform the scf procedure
415!> \param scf_control ...
416!> \param qs_env the qs_env, the scf_env lives in
417!> \param converged will be true / false if converged is reached
418!> \param should_stop ...
419!> \param total_scf_steps ...
420!> \par History
421!> long history, see cvs and qs_scf module history
422!> 02.2003 introduced scf_env [fawzi]
423!> 09.2005 Frozen density approximation [TdK]
424!> 06.2007 Check for SCF iteration count early [jgh]
425!> 10.2019 switch_surf_dip [SGh]
426!> \author Matthias Krack
427!> \note
428! **************************************************************************************************
429 SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
430
431 TYPE(qs_scf_env_type), POINTER :: scf_env
432 TYPE(scf_control_type), POINTER :: scf_control
433 TYPE(qs_environment_type), POINTER :: qs_env
434 LOGICAL, INTENT(OUT) :: converged, should_stop
435 INTEGER, INTENT(OUT) :: total_scf_steps
436
437 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_env_do_scf'
438 INTEGER, PARAMETER :: max_ot_kp_subspace_refreshes = 4
439 REAL(kind=dp), PARAMETER :: adiis_stagnation_ratio = 1.0e-2_dp
440
441 CHARACTER(LEN=default_string_length) :: description, name
442 INTEGER :: accepted_ot_kp_searches, ext_master_id, handle, handle2, i_tmp, ic, ispin, &
443 iter_count, kp_ot_entry_reason, ot_kp_subspace_refresh_count, &
444 ot_kp_subspace_refresh_iter_count, output_unit, scf_energy_message_tag, total_steps
445 LOGICAL :: added_mos_auto_grow, adiis_pushed, adiis_restarted, adiis_stagnated, &
446 adiis_validation, density_full_step, diis_step, do_kpoints, energy_only, exit_inner_loop, &
447 exit_outer_loop, inner_loop_converged, internal_tblite_density_full_step, &
448 internal_tblite_mixer, just_energy, ot_kp_subspace_refresh, &
449 ot_kp_subspace_refresh_pending, outer_loop_converged, tblite_native_mixer, u_changed
450 REAL(dp), POINTER :: subspace_density(:, :), &
451 subspace_fock(:, :)
452 REAL(kind=dp) :: adiis_raw_delta, adiis_step_delta, t1, t2
453 REAL(kind=dp), DIMENSION(3) :: res_val_3
454 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
455 TYPE(cp_logger_type), POINTER :: logger
456 TYPE(cp_result_type), POINTER :: results
457 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
458 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, rho_ao_kp
459 TYPE(dft_control_type), POINTER :: dft_control
460 TYPE(energy_correction_type), POINTER :: ec_env
461 TYPE(kpoint_type), POINTER :: kpoints
462 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
463 TYPE(mp_comm_type) :: external_comm
464 TYPE(mp_para_env_type), POINTER :: para_env
465 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
466 TYPE(pw_env_type), POINTER :: pw_env
467 TYPE(qs_charges_type), POINTER :: qs_charges
468 TYPE(qs_energy_type), POINTER :: energy
469 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
470 TYPE(qs_ks_env_type), POINTER :: ks_env
471 TYPE(qs_rho_type), POINTER :: rho
472 TYPE(rho_atom_type), POINTER :: rho_atom(:)
473 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
474
475! Weak orbital metrics can need several bounded REF rebuilds to close the canonical density tail.
476
477 CALL timeset(routinen, handle)
478
479 NULLIFY (dft_control, rho, energy, &
480 logger, qs_charges, ks_env, mos, atomic_kind_set, qs_kind_set, &
481 particle_set, dft_section, input, &
482 scf_section, para_env, results, kpoints, pw_env, matrix_ks, &
483 matrix_ks_kp, rho_ao_kp, mos_last_converged)
484
485 cpassert(ASSOCIATED(scf_env))
486 cpassert(ASSOCIATED(qs_env))
487
488 logger => cp_get_default_logger()
489 t1 = m_walltime()
490
491 CALL get_qs_env(qs_env=qs_env, &
492 energy=energy, &
493 particle_set=particle_set, &
494 qs_charges=qs_charges, &
495 ks_env=ks_env, &
496 atomic_kind_set=atomic_kind_set, &
497 qs_kind_set=qs_kind_set, &
498 rho=rho, &
499 mos=mos, &
500 matrix_ks_kp=matrix_ks_kp, &
501 input=input, &
502 dft_control=dft_control, &
503 do_kpoints=do_kpoints, &
504 kpoints=kpoints, &
505 results=results, &
506 pw_env=pw_env, &
507 para_env=para_env)
508 tblite_native_mixer = dft_control%qs_control%xtb_control%do_tblite .AND. &
509 scf_env%method /= ot_method_nr .AND. &
510 tb_native_scc_mixer_active(dft_control)
511 internal_tblite_mixer = (dft_control%qs_control%dftb .AND. &
512 dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) .OR. &
513 (dft_control%qs_control%xtb .AND. &
514 .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
515 dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite)
516 internal_tblite_density_full_step = dft_control%qs_control%xtb .AND. &
517 .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
518 dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite
519
520 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
521
522 dft_section => section_vals_get_subs_vals(input, "DFT")
523 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
524
525 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
526 extension=".scfLog")
527
528 IF (scf_control%gce%do_gce .AND. output_unit > 0) THEN
529 WRITE (unit=output_unit, fmt="(/,T2,78('-'))")
530 WRITE (unit=output_unit, fmt="(T31,A)") &
531 "GRAND-CANONICAL SCF"
532 WRITE (unit=output_unit, fmt="(T20,A,F12.6,A)") &
533 "Target work function (TWF):", &
534 evolt*scf_control%gce%target_workfunction, " eV"
535 WRITE (unit=output_unit, fmt="(T2,78('-'))")
536 END IF
537
538 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
539 "SCF WAVEFUNCTION OPTIMIZATION"
540
541 ! when switch_surf_dip is switched on, indicate storing mos from the last converged step
542 IF (dft_control%switch_surf_dip) THEN
543 CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
544 DO ispin = 1, dft_control%nspins
545 CALL reassign_allocated_mos(mos(ispin), mos_last_converged(ispin))
546 END DO
547 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
548 "COPIED mos_last_converged ---> mos"
549 END IF
550
551 IF ((output_unit > 0) .AND. (.NOT. scf_control%use_ot)) THEN
552 WRITE (unit=output_unit, &
553 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
554 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
555 repeat("-", 78)
556 END IF
557 CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
558
559 ! check for external communicator and if the intermediate energy should be sent
560 res_val_3(:) = -1.0_dp
561 description = "[EXT_SCF_ENER_COMM]"
562 IF (test_for_result(results, description=description)) THEN
563 CALL get_results(results, description=description, &
564 values=res_val_3, n_entries=i_tmp)
565 cpassert(i_tmp == 3)
566 IF (all(res_val_3(:) <= 0.0_dp)) THEN
567 CALL cp_abort(__location__, &
568 " Trying to access result ("//trim(description)// &
569 ") which is not correctly stored.")
570 END IF
571 CALL external_comm%set_handle(nint(res_val_3(1)))
572 END IF
573 ext_master_id = nint(res_val_3(2))
574 scf_energy_message_tag = nint(res_val_3(3))
575
576 ! *** outer loop of the scf, can treat other variables,
577 ! *** such as lagrangian multipliers
578 scf_env%outer_scf%iter_count = 0
579 accepted_ot_kp_searches = 0
580 iter_count = 0
581 kp_ot_entry_reason = kp_ot_entry_initial
582 ot_kp_subspace_refresh_count = 0
583 ot_kp_subspace_refresh_iter_count = 0
584 ot_kp_subspace_refresh_pending = .false.
585 total_steps = 0
586 energy%tot_old = 0.0_dp
587
588 scf_outer_loop: DO
589
590 CALL init_scf_loop(scf_env=scf_env, qs_env=qs_env, &
591 scf_section=scf_section, &
592 kp_ot_entry_reason=kp_ot_entry_reason)
593 kp_ot_entry_reason = kp_ot_entry_reuse
594 scf_env%adiis_shift = scf_control%diagonalization%adiis_shift
595
596 CALL qs_scf_set_loop_flags(scf_env, diis_step, &
597 energy_only, just_energy, exit_inner_loop)
598 IF (ot_kp_subspace_refresh_pending) THEN
599 scf_env%iter_count = ot_kp_subspace_refresh_iter_count
600 ot_kp_subspace_refresh_pending = .false.
601 END IF
602
603 ! decide whether to switch off dipole correction for convergence purposes
604 dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
605 IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. &
606 (scf_env%outer_scf%iter_count > floor(scf_control%outer_scf%max_scf/2.0_dp))) THEN
607 IF (dft_control%switch_surf_dip) THEN
608 dft_control%surf_dip_correct_switch = .false.
609 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
610 "SURFACE DIPOLE CORRECTION switched off"
611 END IF
612 END IF
613
614 scf_loop: DO
615
616 CALL timeset(routinen//"_inner_loop", handle2)
617
618 IF (.NOT. just_energy) scf_env%iter_count = scf_env%iter_count + 1
619 iter_count = iter_count + 1
620 CALL cp_iterate(logger%iter_info, last=.false., iter_nr=iter_count)
621
622 IF (output_unit > 0) CALL m_flush(output_unit)
623
624 total_steps = total_steps + 1
625 just_energy = energy_only
626
627 CALL qs_ks_update_qs_env(qs_env, just_energy=just_energy, &
628 calculate_forces=.false.)
629
630 scf_env%raw_map_delta = 0.0_dp
631 scf_env%raw_map_delta_valid = .false.
632 ! print 'heavy weight' or relatively expensive quantities
633 CALL qs_scf_loop_print(qs_env, scf_env, para_env)
634
635 added_mos_auto_grow = .false.
636 ot_kp_subspace_refresh = .false.
637 adiis_validation = scf_control%diagonalization%update_method == diag_update_method_adiis .AND. &
638 scf_env%adiis_check_next
639 adiis_step_delta = scf_env%step_norm
640 scf_env%adiis_validated = .false.
641
642 IF (scf_control%diagonalization%update_method == diag_update_method_adiis) THEN
643 NULLIFY (subspace_density, subspace_fock)
644 IF (do_kpoints) THEN
645 IF (ALLOCATED(kpoints%lowdin_q)) THEN
646 subspace_density => kpoints%lowdin_q
647 subspace_fock => kpoints%lowdin_v
648 END IF
649 END IF
650 ! ADIIS is a Fock-space SCF method and never uses density mixing. A small
651 ! accelerated step is checked against the unmodified F[P] map before
652 ! convergence is accepted. The check detects an artificial subspace zero;
653 ! it is not a second, equally strict convergence criterion.
654 cpassert(ASSOCIATED(scf_env%scf_subspace_buffer))
655 scf_env%scf_subspace_buffer%last_restart = .false.
656 scf_env%scf_subspace_buffer%use_combined_fock = .false.
657 scf_env%scf_subspace_buffer%last_old_fock_weight = 0.0_dp
658 IF (.NOT. adiis_validation .AND. scf_env%iter_count > 1) THEN
659 ! Only accepted densities whose raw F[P] has just been evaluated enter history.
660 ! The initial guess and raw-validation trial endpoint are deliberately excluded.
661 ! A shifted candidate needs a current ADIIS fallback even if CDIIS was
662 ! active last time: its acceptance is decided later, during diagonalization.
663 IF (scf_control%diagonalization%adiis_shift > 0.0_dp .OR. &
664 scf_env%scf_subspace_buffer%diis_weight < 1.0_dp .OR. &
665 scf_env%iter_delta >= scf_control%eps_diis) THEN
666 CALL qs_scf_subspace_push(scf_env%scf_subspace_buffer, matrix_ks_kp, rho_ao_kp, &
667 energy%total, adiis_pushed, subspace_density, subspace_fock)
668 IF (.NOT. adiis_pushed) cpabort("Failed to append the accepted ADIIS SCF state")
669 CALL qs_scf_subspace_build(scf_env%scf_subspace_buffer)
670 IF (scf_control%diagonalization%adiis_shift > 0.0_dp) THEN
671 CALL qs_scf_subspace_update_shift(scf_env%scf_subspace_buffer, scf_env%adiis_shift)
672 END IF
673 END IF
674 END IF
675 IF (do_kpoints) THEN
676 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step, &
677 added_mos_auto_grow=added_mos_auto_grow)
678 ELSE
679 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
680 END IF
681
682 IF (adiis_validation) THEN
683 CALL qs_scf_candidate_density_delta(scf_env, rho, para_env, adiis_raw_delta, kpoints)
684 scf_env%raw_map_delta = adiis_raw_delta
685 scf_env%raw_map_delta_valid = .true.
686 IF (adiis_raw_delta < scf_control%eps_scf) THEN
687 scf_env%iter_delta = adiis_raw_delta
688 scf_env%iter_param = 0.0_dp
689 scf_env%iter_method = "ADIIS/Chk."
690 scf_env%adiis_validated = .true.
691 scf_env%adiis_check_next = .false.
692 ELSE
693 adiis_stagnated = adiis_step_delta <= adiis_stagnation_ratio*adiis_raw_delta
694 IF (adiis_stagnated) THEN
695 ! A nearly vanishing ADIIS step can be a fixed point of the current
696 ! subspace without being a fixed point of the raw SCF map. Discard
697 ! the stale subspace, retain the current paired P,F[P] state, and
698 ! accept the already computed raw candidate as the restart step.
699 ! This avoids duplicate history entries and a second diagonalization.
700 CALL qs_scf_subspace_restart(scf_env%scf_subspace_buffer, matrix_ks_kp, rho_ao_kp, &
701 energy%total, adiis_restarted, subspace_density, subspace_fock)
702 IF (.NOT. adiis_restarted) THEN
703 cpabort("Failed to restart the ADIIS history from the current SCF state")
704 END IF
705 scf_env%iter_delta = adiis_raw_delta
706 scf_env%iter_param = 0.0_dp
707 scf_env%iter_method = "ADIIS/Rst."
708 scf_env%adiis_check_next = .false.
709 ELSE
710 ! The raw map is not converged, but the accelerated step is not an
711 ! artificial subspace zero. Preserve the useful history, discard the
712 ! raw trial, and repeat the normal ADIIS step in this iteration.
713 CALL qs_scf_subspace_push(scf_env%scf_subspace_buffer, matrix_ks_kp, rho_ao_kp, &
714 energy%total, adiis_pushed, subspace_density, subspace_fock)
715 IF (.NOT. adiis_pushed) cpabort("Failed to append the accepted ADIIS SCF state")
716 CALL qs_scf_subspace_build(scf_env%scf_subspace_buffer)
717 IF (do_kpoints) THEN
718 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step, &
719 added_mos_auto_grow=added_mos_auto_grow)
720 ELSE
721 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
722 END IF
723 CALL qs_scf_candidate_density_delta(scf_env, rho, para_env, scf_env%iter_delta, kpoints)
724 scf_env%adiis_validated = scf_env%iter_delta < scf_control%eps_scf
725 IF (scf_env%adiis_validated .AND. .NOT. diis_step) THEN
726 scf_env%iter_param = 0.0_dp
727 scf_env%iter_method = "ADIIS/Chk."
728 END IF
729 ! A successful sanity check must not recursively demand another raw
730 ! endpoint check. A later, independently small step can trigger one.
731 scf_env%adiis_check_next = .false.
732 END IF
733 END IF
734 END IF
735
736 IF (.NOT. adiis_validation) THEN
737 CALL qs_scf_candidate_density_delta(scf_env, rho, para_env, scf_env%iter_delta, kpoints)
738 scf_env%adiis_check_next = .NOT. diis_step .AND. &
739 scf_env%iter_delta < scf_control%eps_scf
740 END IF
741 ELSE
742 ! Keep the existing density-mixing SCF path unchanged.
743 IF (do_kpoints) THEN
744 ! kpoints
745 IF (dft_control%hairy_probes .EQV. .true.) THEN
746 scf_control%smear%do_smear = .false.
747 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step, dft_control%probe, &
748 energy_only=energy_only)
749 ELSE
750 CALL qs_scf_new_mos_kp( &
751 qs_env, scf_env, scf_control, diis_step, &
752 ot_kp_subspace_refresh=ot_kp_subspace_refresh, &
753 allow_ot_kp_subspace_refresh= &
754 ot_kp_subspace_refresh_count == 0, &
755 allow_ot_kp_exit_refresh= &
756 ot_kp_subspace_refresh_count > 0 .AND. &
757 ot_kp_subspace_refresh_count < max_ot_kp_subspace_refreshes, &
758 accepted_ot_kp_searches=accepted_ot_kp_searches, &
759 added_mos_auto_grow=added_mos_auto_grow, energy_only=energy_only)
760 END IF
761 ELSE
762 ! Gamma points only
763 IF (dft_control%hairy_probes .EQV. .true.) THEN
764 scf_control%smear%do_smear = .false.
765 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only, &
766 dft_control%probe)
767 ELSE
768 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
769 END IF
770 END IF
771 END IF
772
773 IF (added_mos_auto_grow) THEN
774 CALL qs_scf_grow_added_mos_auto_kp(qs_env, scf_env, scf_control, output_unit)
775 kp_ot_entry_reason = kp_ot_entry_resized
776 total_steps = max(0, total_steps - 1)
777 iter_count = max(0, iter_count - 1)
778 IF (.NOT. just_energy) scf_env%iter_count = max(0, scf_env%iter_count - 1)
779 CALL timestop(handle2)
780 cycle scf_outer_loop
781 END IF
782
783 IF (ot_kp_subspace_refresh) THEN
784 IF (output_unit > 0) THEN
785 WRITE (unit=output_unit, fmt="(T2,A)") &
786 "K-point OT: rebuilding physical virtual subspace by full KS diagonalization."
787 END IF
788 CALL qs_kpoint_state_commit(qs_env, update_occupations=.false.)
789 IF (ASSOCIATED(scf_env%qs_ot_env)) THEN
790 DO ispin = 1, SIZE(scf_env%qs_ot_env)
791 CALL ot_scf_destroy(scf_env%qs_ot_env(ispin))
792 END DO
793 DEALLOCATE (scf_env%qs_ot_env)
794 NULLIFY (scf_env%qs_ot_env)
795 END IF
796 IF (ASSOCIATED(kpoints%scf_diis_buffer)) THEN
797 CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
798 END IF
799 reuse_precond = .false.
800 accepted_ot_kp_searches = 0
801 ot_kp_subspace_refresh_count = ot_kp_subspace_refresh_count + 1
802 total_steps = max(0, total_steps - 1)
803 iter_count = max(0, iter_count - 1)
804 IF (.NOT. just_energy) scf_env%iter_count = max(0, scf_env%iter_count - 1)
805 ot_kp_subspace_refresh_iter_count = scf_env%iter_count
806 ot_kp_subspace_refresh_pending = .true.
807 kp_ot_entry_reason = kp_ot_entry_refresh
808 CALL timestop(handle2)
809 cycle scf_outer_loop
810 END IF
811
812 IF (do_kpoints .AND. scf_env%method == ot_method_nr .AND. &
813 qs_scf_kp_search_endpoint(scf_env%iter_method)) THEN
814 accepted_ot_kp_searches = accepted_ot_kp_searches + 1
815 END IF
816
817 ! Print requested MO information (can be computationally expensive with OT)
818 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.false.)
819
820 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
821 IF (scf_env%method == ot_method_nr) THEN
822 CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .false., .true.)
823 CALL evaluate_core_matrix_traces(qs_env)
824 ELSE
825 cpassert(scf_env%mixing_method > 0)
826 CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .false., .false.)
827 CALL evaluate_core_matrix_traces(qs_env, rho_ao_ext=scf_env%p_mix_new)
828 END IF
829 CALL tb_get_energy(qs_env, qs_env%tb_tblite, energy)
830 END IF
831
832 IF (scf_control%diagonalization%update_method == diag_update_method_adiis) THEN
833 CALL qs_scf_commit_density_candidate(scf_env, rho)
834 density_full_step = .true.
835 ELSE
836 density_full_step = diis_step .OR. tblite_native_mixer .OR. internal_tblite_density_full_step
837 CALL qs_scf_density_mixing(scf_env, rho, para_env, density_full_step, kpoints)
838 END IF
839 IF (dft_control%qs_control%xtb_control%do_tblite .AND. &
840 .NOT. (dft_control%qs_control%do_ls_scf .OR. scf_control%use_ot)) THEN
841 scf_env%iter_delta = max(scf_env%iter_delta, &
842 tb_scf_mixer_error(dft_control, qs_env%tb_tblite, &
843 scf_control%eps_scf))
844 END IF
845 IF (dft_control%qs_control%dftb .OR. &
846 (dft_control%qs_control%xtb .AND. .NOT. dft_control%qs_control%xtb_control%do_tblite)) THEN
847 scf_env%iter_delta = max(scf_env%iter_delta, &
848 charge_mixing_scc_error(scf_env%mixing_store, scf_control%eps_scf))
849 END IF
850 IF (tblite_native_mixer) THEN
851 scf_env%iter_param = dft_control%qs_control%xtb_control%tblite_mixer_damping
852 scf_env%iter_method = "TBLite/Diag"
853 ELSE IF (internal_tblite_mixer) THEN
854 scf_env%iter_method = "TBLite/Diag"
855 IF (dft_control%qs_control%dftb) THEN
856 scf_env%iter_param = dft_control%qs_control%dftb_control%tblite_mixer_damping
857 ELSE
858 scf_env%iter_param = dft_control%qs_control%xtb_control%tblite_mixer_damping
859 END IF
860 END IF
861 scf_env%step_norm = scf_env%iter_delta
862
863 t2 = m_walltime()
864
865 CALL qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy, &
866 scf_control%diagonalization%adiis_verbose)
867
868 IF (scf_control%gce%do_gce) THEN
869 CALL qs_scf_gce_info(output_unit, qs_env, just_energy)
870 END IF
871
872 IF (.NOT. just_energy) energy%tot_old = energy%total
873
874 ! check for external communicator and if the intermediate energy should be sent
875 IF (scf_energy_message_tag > 0) THEN
876 CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag)
877 END IF
878
879 CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, &
880 exit_inner_loop, inner_loop_converged, output_unit, u_changed)
881 IF (u_changed) THEN
882 CALL qs_scf_inner_finalize(scf_env, qs_env, density_full_step, 0)
883 IF (scf_env%mixing_method > 1) THEN
884 CALL get_qs_env(qs_env, rho_atom_set=rho_atom)
885 CALL mixing_init(scf_env%mixing_method, rho, scf_env%mixing_store, para_env, &
886 rho_atom=rho_atom, auxiliary=kpoints%lowdin_q)
887 END IF
888 CALL init_scf_loop(scf_env, qs_env, scf_section, kp_ot_entry_reuse)
889 energy_only = .false.
890 just_energy = .false.
891 CALL timestop(handle2)
892 cycle scf_loop
893 END IF
894
895 ! In case we decide to exit we perform few more check to see if this one
896 ! is really the last SCF step
897 IF (exit_inner_loop) THEN
898
899 CALL qs_scf_inner_finalize(scf_env, qs_env, density_full_step, output_unit)
900
901 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
902 outer_loop_converged, exit_outer_loop)
903
904 ! Let's tag the last SCF cycle so we can print informations only of the last step
905 IF (exit_outer_loop) CALL cp_iterate(logger%iter_info, last=.true., iter_nr=iter_count)
906
907 END IF
908
909 IF (do_kpoints) THEN
910 CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
911 ELSE
912 IF (.NOT. dft_control%mtlr_dft_with_perturbation) THEN
913 ! Write wavefunction restart file
914 IF (scf_env%method == ot_method_nr) THEN
915 ! With OT: provide the Kohn-Sham matrix for the calculation of the MO eigenvalues
916 CALL get_ks_env(ks_env=ks_env, matrix_ks=matrix_ks)
917 CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set, &
918 matrix_ks=matrix_ks)
919 ELSE
920 CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
921 END IF
922 END IF
923 END IF
924
925 ! Exit if we have finished with the SCF inner loop
926 IF (exit_inner_loop) THEN
927 CALL timestop(handle2)
928 EXIT scf_loop
929 END IF
930
931 IF (.NOT. btest(cp_print_key_should_output(logger%iter_info, &
932 scf_section, "PRINT%ITERATION_INFO/TIME_CUMUL"), cp_p_file)) THEN
933 t1 = m_walltime()
934 END IF
935
936 ! mixing methods have the new density matrix in p_mix_new
937 IF (scf_env%mixing_method > 0) THEN
938 DO ic = 1, SIZE(rho_ao_kp, 2)
939 DO ispin = 1, dft_control%nspins
940 CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
941 CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
942 END DO
943 END DO
944 END IF
945
946 CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, &
947 mix_rho=scf_env%mixing_method >= gspace_mixing_nr)
948
949 CALL timestop(handle2)
950
951 END DO scf_loop
952
953 IF (.NOT. scf_control%outer_scf%have_scf) EXIT scf_outer_loop
954
955 ! In case we use the OUTER SCF loop let's print some info..
956 CALL qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
957 energy, total_steps, should_stop, outer_loop_converged)
958
959 ! Save MOs to converged MOs if outer_loop_converged and surf_dip_correct_switch is true
960 IF (exit_outer_loop) THEN
961 IF ((dft_control%switch_surf_dip) .AND. (outer_loop_converged) .AND. &
962 (dft_control%surf_dip_correct_switch)) THEN
963 DO ispin = 1, dft_control%nspins
964 CALL reassign_allocated_mos(mos_last_converged(ispin), mos(ispin))
965 END DO
966 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
967 "COPIED mos ---> mos_last_converged"
968 END IF
969 END IF
970
971 IF (exit_outer_loop) EXIT scf_outer_loop
972
973 !
974 CALL outer_loop_optimize(scf_env, scf_control)
975 CALL outer_loop_update_qs_env(qs_env, scf_env)
976 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
977
978 END DO scf_outer_loop
979
980 converged = inner_loop_converged .AND. outer_loop_converged
981 total_scf_steps = total_steps
982
983 IF (dft_control%qs_control%cdft) THEN
984 dft_control%qs_control%cdft_control%total_steps = &
985 dft_control%qs_control%cdft_control%total_steps + total_steps
986 END IF
987
988 IF (.NOT. converged) THEN
989 IF (scf_control%ignore_convergence_failure .OR. should_stop) THEN
990 CALL cp_warn(__location__, "SCF run NOT converged")
991 ELSE
992 CALL cp_abort(__location__, &
993 "SCF run NOT converged. To continue the calculation "// &
994 "regardless, please set the keyword IGNORE_CONVERGENCE_FAILURE.")
995 END IF
996 END IF
997
998 ! Skip Harris functional calculation if ground-state is NOT converged
999 IF (qs_env%energy_correction) THEN
1000 CALL get_qs_env(qs_env, ec_env=ec_env)
1001 ec_env%do_skip = .false.
1002 IF (ec_env%skip_ec .AND. .NOT. converged) ec_env%do_skip = .true.
1003 END IF
1004
1005 ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr
1006 DO ispin = 1, SIZE(mos) !fm -> dbcsr
1007 IF (mos(ispin)%use_mo_coeff_b) THEN !fm->dbcsr
1008 IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) THEN
1009 !fm->dbcsr
1010 cpabort("mo_coeff_b is not allocated")
1011 END IF !fm->dbcsr
1012 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, & !fm->dbcsr
1013 mos(ispin)%mo_coeff) !fm -> dbcsr
1014 END IF !fm->dbcsr
1015 END DO !fm -> dbcsr
1016
1017 CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
1018 CALL timestop(handle)
1019
1020 END SUBROUTINE scf_env_do_scf
1021
1022! **************************************************************************************************
1023!> \brief grow an automatic k-point smearing virtual space and rebuild dimensioned state
1024!> \param qs_env ...
1025!> \param scf_env ...
1026!> \param scf_control ...
1027!> \param output_unit ...
1028! **************************************************************************************************
1029 SUBROUTINE qs_scf_grow_added_mos_auto_kp(qs_env, scf_env, scf_control, output_unit)
1030
1031 TYPE(qs_environment_type), POINTER :: qs_env
1032 TYPE(qs_scf_env_type), POINTER :: scf_env
1033 TYPE(scf_control_type), POINTER :: scf_control
1034 INTEGER, INTENT(IN) :: output_unit
1035
1036 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_grow_added_mos_auto_kp'
1037
1038 INTEGER :: base_nmo, common_base_nmo, current_added, current_target_nmo, grow_by, handle, &
1039 ic, ik, ispin, nmo_mat, nspins, old_nmo, target_nmo
1040 INTEGER, DIMENSION(2) :: base_nmo_spin, new_added, new_nmo
1041 LOGICAL :: diag_step, has_unit_metric, need_resize, &
1042 shared_spin_auto
1043 REAL(kind=dp) :: energy_step, flexible_electron_count, &
1044 maxocc, n_el_f
1045 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, occupation_numbers, &
1046 old_eigenvalues, old_occupation_numbers
1047 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1048 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
1049 TYPE(cp_fm_type), POINTER :: mo_coeff
1050 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs
1051 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
1052 TYPE(dft_control_type), POINTER :: dft_control
1053 TYPE(kpoint_env_type), POINTER :: kp
1054 TYPE(kpoint_type), POINTER :: kpoints
1055 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: old_mos
1056 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1057 TYPE(mp_para_env_type), POINTER :: para_env
1058
1059 CALL timeset(routinen, handle)
1060
1061 NULLIFY (ao_mo_fm_pools, blacs_env, dft_control, eigenvalues, kpoints, matrix_ks, matrix_s, &
1062 mo_coeff, mo_derivs, mos, occupation_numbers, old_eigenvalues, &
1063 old_occupation_numbers, para_env)
1064
1065 CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env, dft_control=dft_control, &
1066 kpoints=kpoints, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
1067 mo_derivs=mo_derivs, mos=mos, para_env=para_env, &
1068 has_unit_metric=has_unit_metric)
1069
1070 cpassert(ASSOCIATED(mos))
1071 cpassert(ASSOCIATED(kpoints))
1072 cpassert(ASSOCIATED(dft_control))
1073 cpassert(ASSOCIATED(scf_control))
1074 cpassert(ASSOCIATED(matrix_ks))
1075 cpassert(ASSOCIATED(matrix_s))
1076
1077 nspins = dft_control%nspins
1078 cpassert(nspins >= 1 .AND. nspins <= SIZE(new_nmo))
1079 new_added = scf_control%added_mos
1080 new_nmo(:) = 0
1081 need_resize = .false.
1082 shared_spin_auto = nspins == 2 .AND. all(scf_control%added_mos_auto(1:2))
1083
1084 IF (shared_spin_auto) THEN
1085 DO ispin = 1, nspins
1086 current_added = max(0, scf_control%added_mos(ispin))
1087 base_nmo_spin(ispin) = max(0, mos(ispin)%nmo - current_added)
1088 END DO
1089 common_base_nmo = maxval(base_nmo_spin(1:nspins))
1090 current_target_nmo = maxval(mos(1:nspins)%nmo)
1091 current_added = max(0, current_target_nmo - common_base_nmo)
1092 grow_by = max(4, current_added)
1093 target_nmo = min(minval(mos(1:nspins)%nao), current_target_nmo + grow_by)
1094 DO ispin = 1, nspins
1095 new_nmo(ispin) = target_nmo
1096 new_added(ispin) = target_nmo - base_nmo_spin(ispin)
1097 need_resize = need_resize .OR. new_nmo(ispin) > mos(ispin)%nmo
1098 END DO
1099 ELSE
1100 DO ispin = 1, nspins
1101 old_nmo = mos(ispin)%nmo
1102 new_nmo(ispin) = old_nmo
1103 IF (.NOT. scf_control%added_mos_auto(ispin)) cycle
1104 current_added = max(0, scf_control%added_mos(ispin))
1105 base_nmo = max(0, old_nmo - current_added)
1106 grow_by = max(4, current_added)
1107 new_added(ispin) = min(mos(ispin)%nao - base_nmo, current_added + grow_by)
1108 new_nmo(ispin) = base_nmo + new_added(ispin)
1109 need_resize = need_resize .OR. new_nmo(ispin) > old_nmo
1110 END DO
1111
1112 IF (nspins == 2) THEN
1113 target_nmo = maxval(new_nmo(1:nspins))
1114 DO ispin = 1, nspins
1115 IF (target_nmo > mos(ispin)%nao) THEN
1116 CALL cp_abort(__location__, &
1117 "K-point ADDED_MOS AUTO exhausted the AO basis while matching spin bands.")
1118 END IF
1119 IF (target_nmo > mos(ispin)%nmo .AND. .NOT. scf_control%added_mos_auto(ispin)) THEN
1120 CALL cp_abort(__location__, &
1121 "K-point ADDED_MOS AUTO needs to grow a spin channel with explicit ADDED_MOS.")
1122 END IF
1123 base_nmo = max(0, mos(ispin)%nmo - max(0, scf_control%added_mos(ispin)))
1124 new_nmo(ispin) = target_nmo
1125 new_added(ispin) = target_nmo - base_nmo
1126 need_resize = need_resize .OR. new_nmo(ispin) > mos(ispin)%nmo
1127 END DO
1128 END IF
1129 END IF
1130
1131 IF (.NOT. need_resize) THEN
1132 CALL cp_abort(__location__, &
1133 "K-point ADDED_MOS AUTO cannot grow further although the highest band is still occupied.")
1134 END IF
1135
1136 scf_control%added_mos(1:nspins) = new_added(1:nspins)
1137 IF (output_unit > 0) THEN
1138 IF (nspins == 2) THEN
1139 WRITE (unit=output_unit, fmt="(T2,A,2I5)") &
1140 "K-point ADDED_MOS AUTO: growing virtual-space buffer to:", &
1141 scf_control%added_mos(1:nspins)
1142 ELSE
1143 WRITE (unit=output_unit, fmt="(T2,A,I0)") &
1144 "K-point ADDED_MOS AUTO: growing virtual-space buffer to: ", &
1145 scf_control%added_mos(1)
1146 END IF
1147 END IF
1148
1149 ALLOCATE (old_mos(nspins))
1150 DO ispin = 1, nspins
1151 CALL duplicate_mo_set(old_mos(ispin), mos(ispin))
1152 CALL get_mo_set(old_mos(ispin), maxocc=maxocc, n_el_f=n_el_f, &
1153 flexible_electron_count=flexible_electron_count)
1154 CALL deallocate_mo_set(mos(ispin))
1155 CALL allocate_mo_set(mo_set=mos(ispin), nao=old_mos(ispin)%nao, nmo=new_nmo(ispin), &
1156 nelectron=old_mos(ispin)%nelectron, n_el_f=n_el_f, maxocc=maxocc, &
1157 flexible_electron_count=flexible_electron_count)
1158 mos(ispin)%use_mo_coeff_b = old_mos(ispin)%use_mo_coeff_b
1159 END DO
1160
1161 CALL mpools_rebuild_fm_pools(qs_env%mpools, mos=mos, blacs_env=blacs_env, para_env=para_env)
1162 CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_fm_pools)
1163
1164 DO ispin = 1, nspins
1165 CALL init_mo_set(mos(ispin), fm_pool=ao_mo_fm_pools(ispin)%pool, &
1166 name="qs_env%mo"//trim(adjustl(cp_to_string(ispin))))
1167 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, eigenvalues=eigenvalues, &
1168 occupation_numbers=occupation_numbers)
1169 CALL get_mo_set(old_mos(ispin), eigenvalues=old_eigenvalues, &
1170 occupation_numbers=old_occupation_numbers)
1171
1172 old_nmo = old_mos(ispin)%nmo
1173 CALL cp_fm_init_random(mo_coeff, mos(ispin)%nmo)
1174 IF (has_unit_metric) THEN
1175 CALL make_basis_simple(mo_coeff, mos(ispin)%nmo)
1176 ELSE
1177 CALL make_basis_sm(mo_coeff, mos(ispin)%nmo, matrix_s(1, 1)%matrix)
1178 END IF
1179
1180 eigenvalues(1:old_nmo) = old_eigenvalues(1:old_nmo)
1181 occupation_numbers(:) = 0.0_dp
1182 occupation_numbers(1:old_nmo) = old_occupation_numbers(1:old_nmo)
1183 IF (mos(ispin)%nmo > old_nmo) THEN
1184 energy_step = max(scf_control%smear%electronic_temperature, 1.0e-3_dp)
1185 DO ic = old_nmo + 1, mos(ispin)%nmo
1186 eigenvalues(ic) = eigenvalues(old_nmo) + energy_step*real(ic - old_nmo, kind=dp)
1187 END DO
1188 END IF
1189 mos(ispin)%homo = old_mos(ispin)%homo
1190 mos(ispin)%lfomo = old_mos(ispin)%lfomo
1191 mos(ispin)%kTS = old_mos(ispin)%kTS
1192 mos(ispin)%mu = old_mos(ispin)%mu
1193 mos(ispin)%uniform_occupation = old_mos(ispin)%uniform_occupation
1194 END DO
1195
1196 IF (dft_control%restricted) CALL mo_set_restrict(mos)
1197
1198 DO ispin = 1, nspins
1199 IF (.NOT. mos(ispin)%use_mo_coeff_b) cycle
1200 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
1201 CALL dbcsr_init_p(mos(ispin)%mo_coeff_b)
1202 CALL cp_dbcsr_m_by_n_from_row_template(mos(ispin)%mo_coeff_b, template=matrix_s(1, 1)%matrix, &
1203 n=mos(ispin)%nmo, sym=dbcsr_type_no_symmetry)
1204 CALL copy_fm_to_dbcsr(mo_coeff, mos(ispin)%mo_coeff_b)
1205 END DO
1206
1207 IF (ASSOCIATED(mo_derivs)) THEN
1208 DO ispin = 1, SIZE(mo_derivs)
1209 IF (ASSOCIATED(mo_derivs(ispin)%matrix)) CALL dbcsr_release_p(mo_derivs(ispin)%matrix)
1210 END DO
1211 DEALLOCATE (mo_derivs)
1212 NULLIFY (mo_derivs)
1213 CALL set_qs_env(qs_env, mo_derivs=mo_derivs)
1214 END IF
1215 IF (qs_env%requires_mo_derivs) THEN
1216 nmo_mat = merge(1, nspins, dft_control%restricted)
1217 ALLOCATE (mo_derivs(nmo_mat))
1218 DO ispin = 1, nmo_mat
1219 NULLIFY (mo_derivs(ispin)%matrix)
1220 CALL dbcsr_init_p(mo_derivs(ispin)%matrix)
1221 CALL dbcsr_create(mo_derivs(ispin)%matrix, template=mos(ispin)%mo_coeff_b, &
1222 name="mo_derivs", matrix_type=dbcsr_type_no_symmetry)
1223 END DO
1224 CALL set_qs_env(qs_env, mo_derivs=mo_derivs)
1225 END IF
1226
1227 DO ik = 1, SIZE(kpoints%kp_env)
1228 kp => kpoints%kp_env(ik)%kpoint_env
1229 IF (ASSOCIATED(kp%mos)) THEN
1230 DO ispin = 1, SIZE(kp%mos)
1231 CALL deallocate_mo_set(kp%mos(ispin))
1232 END DO
1233 DEALLOCATE (kp%mos)
1234 NULLIFY (kp%mos)
1235 END IF
1236 CALL cp_fm_release(kp%pmat)
1237 CALL cp_fm_release(kp%wmat)
1238 END DO
1239 CALL mpools_release(kpoints%mpools)
1240 CALL kpoint_initialize_mos(kpoints, mos)
1241 CALL kpoint_initialize_mo_set(kpoints)
1242
1243 diag_step = .false.
1244 CALL do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, .false., diag_step)
1245 IF (dft_control%restricted) CALL qs_kpoint_copy_spin_mos(kpoints, nspins)
1246 CALL qs_kpoint_state_commit( &
1247 qs_env, update_occupations=.true., &
1248 separate_spin_occupations=dft_control%restricted, &
1249 fixed_occupations=.NOT. (dft_control%smear .OR. scf_control%smear%do_smear))
1250
1251 IF (ASSOCIATED(kpoints%scf_diis_buffer)) CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
1252 IF (ASSOCIATED(scf_env%qs_ot_env)) THEN
1253 DO ispin = 1, SIZE(scf_env%qs_ot_env)
1254 CALL ot_scf_destroy(scf_env%qs_ot_env(ispin))
1255 END DO
1256 DEALLOCATE (scf_env%qs_ot_env)
1257 NULLIFY (scf_env%qs_ot_env)
1258 END IF
1259 reuse_precond = .false.
1260
1261 DO ispin = 1, nspins
1262 CALL deallocate_mo_set(old_mos(ispin))
1263 END DO
1264 DEALLOCATE (old_mos)
1265
1266 CALL timestop(handle)
1267
1268 END SUBROUTINE qs_scf_grow_added_mos_auto_kp
1269
1270! **************************************************************************************************
1271!> \brief inits those objects needed if you want to restart the scf with, say
1272!> only a new initial guess, or different density functional or ...
1273!> this will happen just before the scf loop starts
1274!> \param scf_env ...
1275!> \param qs_env ...
1276!> \param scf_section ...
1277!> \param kp_ot_entry_reason reason for constructing a new k-point OT workspace
1278!> \par History
1279!> 03.2006 created [Joost VandeVondele]
1280! **************************************************************************************************
1281 SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section, kp_ot_entry_reason)
1282
1283 TYPE(qs_scf_env_type), POINTER :: scf_env
1284 TYPE(qs_environment_type), POINTER :: qs_env
1285 TYPE(section_vals_type), POINTER :: scf_section
1286 INTEGER, INTENT(IN), OPTIONAL :: kp_ot_entry_reason
1287
1288 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_scf_loop'
1289
1290 INTEGER :: entry_reason, handle, ikind, ispin, &
1291 nkpoint, nmo, nspin_ot
1292 INTEGER, DIMENSION(2) :: kp_range
1293 LOGICAL :: do_adiis, do_kpoints, do_rotation, fixed_density_prepared, has_unit_metric, &
1294 kp_diis_step, kpoint_mos_initialized
1295 REAL(kind=dp) :: u_ramping
1296 REAL(kind=dp), DIMENSION(:), POINTER :: wkp
1297 TYPE(cp_fm_type), POINTER :: mo_coeff
1298 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1299 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, matrix_t_kp, &
1300 rho_ao_kp
1301 TYPE(dbcsr_type), POINTER :: orthogonality_metric
1302 TYPE(dft_control_type), POINTER :: dft_control
1303 TYPE(kpoint_type), POINTER :: kpoints
1304 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1305 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1306 TYPE(qs_rho_type), POINTER :: rho
1307 TYPE(scf_control_type), POINTER :: scf_control
1308
1309 CALL timeset(routinen, handle)
1310
1311 NULLIFY (scf_control, matrix_ks_kp, matrix_s, matrix_s_kp, matrix_t_kp, matrix_ks, &
1312 rho_ao_kp, dft_control, mos, mo_coeff, kpoints, qs_kind_set, rho, wkp)
1313
1314 cpassert(ASSOCIATED(scf_env))
1315 cpassert(ASSOCIATED(qs_env))
1316 entry_reason = kp_ot_entry_initial
1317 IF (PRESENT(kp_ot_entry_reason)) entry_reason = kp_ot_entry_reason
1318 fixed_density_prepared = .false.
1319
1320 CALL get_qs_env(qs_env=qs_env, &
1321 scf_control=scf_control, &
1322 dft_control=dft_control, &
1323 do_kpoints=do_kpoints, &
1324 kpoints=kpoints, &
1325 mos=mos, &
1326 rho=rho, &
1327 qs_kind_set=qs_kind_set)
1328
1329 nkpoint = 1
1330 kp_range = 0
1331 nspin_ot = dft_control%nspins
1332 IF (dft_control%restricted) nspin_ot = 1
1333 IF (do_kpoints) THEN
1334 CALL get_kpoint_info(kpoints, nkp=nkpoint, kp_range=kp_range, wkp=wkp)
1335 END IF
1336
1337 ! if using mo_coeff_b then copy to fm
1338 DO ispin = 1, SIZE(mos) !fm->dbcsr
1339 IF (mos(1)%use_mo_coeff_b) THEN !fm->dbcsr
1340 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) !fm->dbcsr
1341 END IF !fm->dbcsr
1342 END DO !fm->dbcsr
1343
1344 ! this just guarantees that all mo_occupations match the eigenvalues, if smear
1345 DO ispin = 1, dft_control%nspins
1346 ! do not reset mo_occupations if the maximum overlap method is in use
1347 IF (.NOT. scf_control%diagonalization%mom) THEN
1348 !if the hair probes section is present, this sends hairy_probes to set_mo_occupation subroutine
1349 !and switches off the standard smearing
1350 IF (dft_control%hairy_probes .EQV. .true.) THEN
1351 IF (scf_env%outer_scf%iter_count > 0) THEN
1352 scf_control%smear%do_smear = .false.
1353 CALL set_mo_occupation(mo_set=mos(ispin), &
1354 smear=scf_control%smear, &
1355 probe=dft_control%probe)
1356 END IF
1357 ELSE
1358 IF (.NOT. scf_control%gce%do_gce) THEN
1359 CALL set_mo_occupation(mo_set=mos(ispin), &
1360 smear=scf_control%smear, &
1361 emit_warnings=.NOT. do_kpoints)
1362 ELSE
1363 CALL set_mo_occupation(mo_set=mos(ispin), &
1364 smear=scf_control%smear, &
1365 gce=scf_control%gce, &
1366 emit_warnings=.NOT. do_kpoints)
1367 END IF
1368 END IF
1369 END IF
1370 END DO
1371
1372 do_adiis = scf_control%diagonalization%update_method == diag_update_method_adiis
1373 IF (do_adiis) THEN
1374 IF (scf_env%method /= general_diag_method_nr) THEN
1375 cpabort("ADIIS currently requires SCF%DIAGONALIZATION ALGORITHM STANDARD")
1376 END IF
1377 IF (scf_env%cholesky_method == cholesky_dbcsr) THEN
1378 cpabort("ADIIS is not yet compatible with CHOLESKY INVERSE_DBCSR")
1379 END IF
1380 IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb .OR. &
1381 dft_control%qs_control%semi_empirical) THEN
1382 cpabort("ADIIS currently requires a Quickstep DFT KS matrix")
1383 END IF
1384 IF (dft_control%do_admm_mo) THEN
1385 cpabort("ADIIS is not yet compatible with ADMM-MO")
1386 END IF
1387 IF (dft_control%sic_method_id == sic_eo) THEN
1388 cpabort("ADIIS is not yet compatible with explicit-orbital SIC")
1389 END IF
1390 IF (dft_control%apply_period_efield) THEN
1391 cpabort("ADIIS is not yet compatible with PERIODIC_EFIELD")
1392 END IF
1393 IF (dft_control%dft_plus_u) THEN
1394 cpassert(ASSOCIATED(qs_kind_set))
1395 DO ikind = 1, SIZE(qs_kind_set)
1396 CALL get_qs_kind(qs_kind_set(ikind), u_ramping=u_ramping)
1397 IF (u_ramping > 0.0_dp .AND. &
1398 (.NOT. do_kpoints .OR. dft_control%plus_u_method_id /= plus_u_lowdin)) THEN
1399 cpabort("ADIIS is not yet compatible with DFT+U U_RAMPING")
1400 END IF
1401 END DO
1402 END IF
1403 IF (dft_control%smear .OR. scf_control%smear%do_smear) THEN
1404 cpabort("ADIIS finite-temperature smearing support is not implemented yet")
1405 END IF
1406 IF (dft_control%roks .OR. scf_control%diagonalization%mom .OR. &
1407 dft_control%hairy_probes .OR. scf_control%gce%do_gce) THEN
1408 cpabort("ADIIS currently supports ordinary RKS/UKS occupations only")
1409 END IF
1410 IF (scf_control%do_diag_sub) THEN
1411 cpabort("ADIIS is not yet compatible with DIAG_SUB_SCF")
1412 END IF
1413 IF (scf_control%diagonalization%max_history < 1) THEN
1414 cpabort("ADIIS requires SCF%ADIIS%MAX_HISTORY >= 1")
1415 END IF
1416 IF (.NOT. ASSOCIATED(scf_env%scf_subspace_buffer)) THEN
1417 ALLOCATE (scf_env%scf_subspace_buffer)
1418 CALL qs_scf_subspace_buffer_create(scf_env%scf_subspace_buffer, &
1419 scf_control%diagonalization%max_history)
1420 ELSE IF (scf_env%scf_subspace_buffer%nbuffer /= scf_control%diagonalization%max_history) THEN
1421 CALL qs_scf_subspace_buffer_release(scf_env%scf_subspace_buffer)
1422 CALL qs_scf_subspace_buffer_create(scf_env%scf_subspace_buffer, &
1423 scf_control%diagonalization%max_history)
1424 END IF
1425 CALL qs_scf_subspace_buffer_clear(scf_env%scf_subspace_buffer)
1426 END IF
1427
1428 SELECT CASE (scf_env%method)
1429 CASE DEFAULT
1430
1431 CALL cp_abort(__location__, &
1432 "Unknown SCF method <"//trim(cp_to_string(scf_env%method))//"> found. Check the code!")
1433
1434 CASE (filter_matrix_diag_method_nr)
1435
1436 IF (.NOT. scf_env%skip_diis) THEN
1437 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
1438 ALLOCATE (scf_env%scf_diis_buffer)
1439 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
1440 END IF
1441 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
1442 END IF
1443
1444 CASE (general_diag_method_nr, special_diag_method_nr, block_krylov_diag_method_nr, smeagol_method_nr)
1445 IF (.NOT. scf_env%skip_diis) THEN
1446 IF (do_kpoints) THEN
1447 IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
1448 ALLOCATE (kpoints%scf_diis_buffer)
1449 CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
1450 END IF
1451 CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
1452 ELSE
1453 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
1454 ALLOCATE (scf_env%scf_diis_buffer)
1455 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
1456 END IF
1457 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
1458 END IF
1459 END IF
1460
1461 CASE (ot_diag_method_nr)
1462 IF (scf_control%diagonalization%ot_settings%preconditioner_type == &
1463 ot_precond_full_kinetic .AND. &
1464 (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb .OR. &
1465 dft_control%qs_control%semi_empirical)) THEN
1466 CALL cp_warn(__location__, &
1467 "FULL_KINETIC is unavailable for semi-empirical DIAGONALIZATION%OT; "// &
1468 "falling back to FULL_S_INVERSE.")
1469 scf_control%diagonalization%ot_settings%preconditioner_type = ot_precond_s_inverse
1470 scf_control%diagonalization%ot_settings%preconditioner_name = "FULL_S_INVERSE"
1471 END IF
1472 IF (do_kpoints) THEN
1473 IF (.NOT. scf_env%skip_diis) THEN
1474 IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
1475 ALLOCATE (kpoints%scf_diis_buffer)
1476 CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
1477 END IF
1478 CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
1479 END IF
1480 CALL timestop(handle)
1481 RETURN
1482 END IF
1483 CALL get_qs_env(qs_env, matrix_ks=matrix_ks, matrix_s=matrix_s)
1484
1485 IF (.NOT. scf_env%skip_diis) THEN
1486 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
1487 ALLOCATE (scf_env%scf_diis_buffer)
1488 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
1489 END IF
1490 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
1491 END IF
1492
1493 ! if an old preconditioner is still around (i.e. outer SCF is active),
1494 ! remove it if this could be worthwhile
1495 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
1496 scf_control%diagonalization%ot_settings%preconditioner_type, &
1497 dft_control%nspins)
1498
1499 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
1500 scf_control%diagonalization%ot_settings%preconditioner_type, &
1501 scf_control%diagonalization%ot_settings%precond_solver_type, &
1502 scf_control%diagonalization%ot_settings%energy_gap, dft_control%nspins, &
1503 chebyshev_degree=scf_control%diagonalization%ot_settings%chebyshev_degree, &
1504 low_rank_base=scf_control%diagonalization%ot_settings%low_rank_base, &
1505 fermi_low_rank_max_rank= &
1506 scf_control%diagonalization%ot_settings%fermi_low_rank_max_rank, &
1507 lattice_fft=scf_control%diagonalization%ot_settings%lattice_fft, &
1508 lattice_fft_local_cells= &
1509 scf_control%diagonalization%ot_settings%lattice_fft_local_cells)
1510
1511 CASE (block_davidson_diag_method_nr)
1512 ! Preconditioner initialized within the loop, when required
1513 CASE (ot_method_nr)
1514 IF (do_kpoints) THEN
1515 IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
1516 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s_kp, &
1517 kinetic_kp=matrix_t_kp)
1518 cpassert(ASSOCIATED(matrix_s_kp))
1519 CALL allocate_qs_ot_envs(scf_env=scf_env, &
1520 scf_control=scf_control, &
1521 dft_control=dft_control, &
1522 scf_section=scf_section, &
1523 do_kpoints=do_kpoints, &
1524 nkpoint=nkpoint, &
1525 nspin_ot=nspin_ot, &
1526 kp_range=kp_range, &
1527 wkp=wkp)
1528
1529 ! A previous zero-width filling may have changed the occupied rank at each k point.
1530 ! Restore the fixed OT ranks before validating or reconstructing the active space.
1531 IF (.NOT. scf_env%qs_ot_env(1)%settings%do_ener) THEN
1532 CALL qs_kpoint_set_fixed_occupations(kpoints)
1533 END IF
1534 kpoint_mos_initialized = qs_kpoint_mos_initialized( &
1535 kpoints, require_full_space=scf_env%qs_ot_env(1)%settings%do_ener)
1536 SELECT CASE (entry_reason)
1537 CASE (kp_ot_entry_initial)
1538 IF (kpoint_mos_initialized) THEN
1539 IF (dft_control%restricted) THEN
1540 CALL qs_kpoint_copy_spin_mos(kpoints, dft_control%nspins)
1541 END IF
1542 CALL qs_kpoint_state_commit( &
1543 qs_env, update_occupations=.true., &
1544 separate_spin_occupations=dft_control%restricted, &
1545 fixed_occupations=.NOT. (dft_control%smear .OR. scf_control%smear%do_smear))
1546 END IF
1547 CASE (kp_ot_entry_reuse, kp_ot_entry_resized, kp_ot_entry_refresh)
1548 cpassert(kpoint_mos_initialized)
1549 CASE DEFAULT
1550 cpabort("Invalid k-point OT workspace entry reason.")
1551 END SELECT
1552
1553 ! For fixed occupations, reconstruct the occupied subspace directly from the
1554 ! density-only guess. This preserves its physical content instead of replacing it
1555 ! with the potentially remote ground-state projector of H[P].
1556 IF (entry_reason == kp_ot_entry_initial .AND. .NOT. kpoint_mos_initialized .AND. &
1557 .NOT. scf_env%qs_ot_env(1)%settings%do_ener) THEN
1558 cpassert(ASSOCIATED(rho))
1559 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1560 cpassert(ASSOCIATED(rho_ao_kp))
1561 CALL kpoint_operator_store(kpoints, scf_env%scf_work1(1), rho_ao_kp, matrix_s_kp)
1562 CALL qs_kpoint_state_prepare_fixed_density(kpoints)
1563 IF (SIZE(rho_ao_kp, 1) < nspin_ot) THEN
1564 cpassert(SIZE(rho_ao_kp, 1) == 1)
1565 CALL qs_kpoint_copy_spin_mos(kpoints, nspin_ot)
1566 END IF
1567 IF (dft_control%restricted) THEN
1568 CALL qs_kpoint_copy_spin_mos(kpoints, dft_control%nspins)
1569 END IF
1570 CALL qs_kpoint_state_commit( &
1571 qs_env, update_occupations=.true., &
1572 separate_spin_occupations=dft_control%restricted, fixed_occupations=.true.)
1573
1574 ! The reconstructed projector replaces the density-only input. Rebuild H and E
1575 ! so the first minimizer call sees one coherent physical electronic state.
1576 CALL qs_ks_update_qs_env(qs_env, just_energy=.false., calculate_forces=.false.)
1577 fixed_density_prepared = .true.
1578
1579 ELSE
1580 ! Build the physical Hamiltonian from the committed state or a Mermin
1581 ! density-only guess. Ordinary workspace re-entry only needs this rebuild.
1582 CALL qs_ks_update_qs_env(qs_env, just_energy=.false., calculate_forces=.false.)
1583 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks_kp)
1584 cpassert(ASSOCIATED(matrix_ks_kp))
1585
1586 ! Mermin initialization and deliberate REF refreshes require a full orbital
1587 ! space, so use the physical Hamiltonian replacement for those cases only.
1588 IF ((entry_reason == kp_ot_entry_initial .AND. .NOT. kpoint_mos_initialized) .OR. &
1589 entry_reason == kp_ot_entry_refresh) THEN
1590 kp_diis_step = .false.
1591 CALL do_general_diag_kp(matrix_ks_kp, matrix_s_kp, kpoints, scf_env, &
1592 scf_control, .false., kp_diis_step)
1593 IF (SIZE(matrix_ks_kp, 1) < nspin_ot) THEN
1594 cpassert(SIZE(matrix_ks_kp, 1) == 1)
1595 CALL qs_kpoint_copy_spin_mos(kpoints, nspin_ot)
1596 END IF
1597 IF (dft_control%restricted) THEN
1598 CALL qs_kpoint_copy_spin_mos(kpoints, dft_control%nspins)
1599 END IF
1600 CALL qs_kpoint_state_commit( &
1601 qs_env, update_occupations=.true., &
1602 separate_spin_occupations=dft_control%restricted, &
1603 fixed_occupations=.NOT. (dft_control%smear .OR. scf_control%smear%do_smear))
1604
1605 ! The accepted projector replaced the density-only input. Rebuild H and E so
1606 ! the first minimizer call sees one coherent physical electronic state.
1607 CALL qs_ks_update_qs_env(qs_env, just_energy=.false., &
1608 calculate_forces=.false.)
1609 END IF
1610 END IF
1611
1612 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks_kp)
1613 cpassert(ASSOCIATED(matrix_ks_kp))
1614
1615 ! Redistribute the physical operators to their owning k-point groups. OT must not
1616 ! call the collective real-space transform independently with group-local k values.
1617 CALL kpoint_operator_store(kpoints, scf_env%scf_work1(1), matrix_ks_kp, matrix_s_kp, matrix_t_kp)
1618
1619 ! Natural orbitals define the fixed occupied projector but not its internal gauge.
1620 ! Canonicalize that subspace with the matching physical Hamiltonian and populate
1621 ! the MO energy labels before constructing H-dependent OT preconditioners.
1622 IF (fixed_density_prepared) CALL qs_kpoint_state_canonicalize_fixed(kpoints)
1623
1624 CALL allocate_qs_ot_kpoint_state(qs_env=qs_env, &
1625 scf_env=scf_env, &
1626 dft_control=dft_control, &
1627 kpoints=kpoints, &
1628 matrix_ks_kp=matrix_ks_kp, &
1629 matrix_s_kp=matrix_s_kp, &
1630 matrix_t_kp=matrix_t_kp, &
1631 nspin_ot=nspin_ot)
1632 END IF
1633
1634 CALL timestop(handle)
1635 RETURN
1636 END IF
1637
1638 CALL get_qs_env(qs_env, &
1639 has_unit_metric=has_unit_metric, &
1640 matrix_s=matrix_s, &
1641 matrix_ks=matrix_ks)
1642
1643 ! reortho the wavefunctions if we are having an outer scf and
1644 ! this is not the first iteration
1645 ! this is useful to avoid the build-up of numerical noise
1646 ! however, we can not play this trick if restricted (don't mix non-equivalent orbs)
1647 IF (scf_control%do_outer_scf_reortho) THEN
1648 IF (scf_control%outer_scf%have_scf .AND. .NOT. dft_control%restricted) THEN
1649 IF (scf_env%outer_scf%iter_count > 0) THEN
1650 DO ispin = 1, dft_control%nspins
1651 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1652 IF (has_unit_metric) THEN
1653 CALL make_basis_simple(mo_coeff, nmo)
1654 ELSE
1655 CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
1656 END IF
1657 END DO
1658 END IF
1659 END IF
1660 ELSE
1661 ! dont need any dirty trick for the numerically stable irac algorithm.
1662 END IF
1663
1664 IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
1665
1666 CALL allocate_qs_ot_envs(scf_env=scf_env, &
1667 scf_control=scf_control, &
1668 dft_control=dft_control, &
1669 scf_section=scf_section, &
1670 do_kpoints=do_kpoints, &
1671 nkpoint=nkpoint, &
1672 nspin_ot=nspin_ot, &
1673 kp_range=kp_range, &
1674 wkp=wkp)
1675
1676 IF (scf_env%qs_ot_env(1)%settings%preconditioner_type == &
1677 ot_precond_full_all_covariant) THEN
1678 IF (.NOT. do_kpoints) THEN
1679 DO ispin = 1, SIZE(mos)
1680 IF (.NOT. mos(ispin)%uniform_occupation) THEN
1681 CALL cp_abort(__location__, &
1682 'PRECONDITIONER FULL_ALL_COVARIANT currently requires uniform occupations.')
1683 END IF
1684 END DO
1685 END IF
1686 END IF
1687
1688 ! might need the KS matrix to init properly
1689 CALL qs_ks_update_qs_env(qs_env, just_energy=.false., &
1690 calculate_forces=.false.)
1691
1692 ! if an old preconditioner is still around (i.e. outer SCF is active),
1693 ! remove it if this could be worthwhile
1694 IF (.NOT. reuse_precond) THEN
1695 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
1696 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
1697 dft_control%nspins)
1698 END IF
1699
1700 !
1701 ! preconditioning still needs to be done correctly with has_unit_metric
1702 ! notice that a big part of the preconditioning (S^-1) is fine anyhow
1703 !
1704 IF (has_unit_metric) THEN
1705 NULLIFY (orthogonality_metric)
1706 ELSE
1707 orthogonality_metric => matrix_s(1)%matrix
1708 END IF
1709
1710 IF (.NOT. reuse_precond) THEN
1711 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
1712 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
1713 scf_env%qs_ot_env(1)%settings%precond_solver_type, &
1714 scf_env%qs_ot_env(1)%settings%energy_gap, dft_control%nspins, &
1715 has_unit_metric=has_unit_metric, &
1716 chol_type=scf_env%qs_ot_env(1)%settings%cholesky_type, &
1717 chebyshev_degree=scf_env%qs_ot_env(1)%settings%chebyshev_degree, &
1718 low_rank_base=scf_env%qs_ot_env(1)%settings%low_rank_base, &
1719 fermi_low_rank_max_rank= &
1720 scf_env%qs_ot_env(1)%settings%fermi_low_rank_max_rank, &
1721 lattice_fft=scf_env%qs_ot_env(1)%settings%lattice_fft, &
1722 lattice_fft_local_cells= &
1723 scf_env%qs_ot_env(1)%settings%lattice_fft_local_cells)
1724 END IF
1725 IF (reuse_precond) reuse_precond = .false.
1726
1727 CALL ot_scf_init(mo_array=mos, matrix_s=orthogonality_metric, &
1728 broyden_adaptive_sigma=qs_env%broyden_adaptive_sigma, &
1729 qs_ot_env=scf_env%qs_ot_env, matrix_ks=matrix_ks(1)%matrix)
1730
1731 SELECT CASE (scf_env%qs_ot_env(1)%settings%preconditioner_type)
1732 CASE (ot_precond_none)
1733 CASE (ot_precond_full_all, ot_precond_fermi_low_rank, ot_precond_full_all_covariant, &
1734 ot_precond_full_single_inverse)
1735 DO ispin = 1, SIZE(scf_env%qs_ot_env)
1736 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
1737 scf_env%ot_preconditioner(ispin)%preconditioner)
1738 END DO
1739 CASE (ot_precond_s_inverse, ot_precond_full_single)
1740 DO ispin = 1, SIZE(scf_env%qs_ot_env)
1741 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
1742 scf_env%ot_preconditioner(1)%preconditioner)
1743 END DO
1744 CASE DEFAULT
1745 DO ispin = 1, SIZE(scf_env%qs_ot_env)
1746 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
1747 scf_env%ot_preconditioner(1)%preconditioner)
1748 END DO
1749 END SELECT
1750 END IF
1751
1752 ! if we have non-uniform occupations we should be using rotation
1753 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
1754 DO ispin = 1, SIZE(mos)
1755 IF (.NOT. mos(ispin)%uniform_occupation) THEN
1756 cpassert(do_rotation)
1757 END IF
1758 END DO
1759 END SELECT
1760
1761 ! another safety check
1762 IF (dft_control%low_spin_roks) THEN
1763 cpassert(scf_env%method == ot_method_nr)
1764 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
1765 cpassert(do_rotation)
1766 END IF
1767
1768 CALL timestop(handle)
1769
1770 END SUBROUTINE init_scf_loop
1771
1772! **************************************************************************************************
1773!> \brief allocate OT environments and label their spin/k-point channel identity
1774!> \param scf_env ...
1775!> \param scf_control ...
1776!> \param dft_control ...
1777!> \param scf_section ...
1778!> \param do_kpoints ...
1779!> \param nkpoint ...
1780!> \param nspin_ot ...
1781!> \param kp_range ...
1782!> \param wkp ...
1783! **************************************************************************************************
1784 SUBROUTINE allocate_qs_ot_envs(scf_env, scf_control, dft_control, scf_section, &
1785 do_kpoints, nkpoint, nspin_ot, kp_range, wkp)
1786 TYPE(qs_scf_env_type), POINTER :: scf_env
1787 TYPE(scf_control_type), POINTER :: scf_control
1788 TYPE(dft_control_type), POINTER :: dft_control
1789 TYPE(section_vals_type), POINTER :: scf_section
1790 LOGICAL, INTENT(IN) :: do_kpoints
1791 INTEGER, INTENT(IN) :: nkpoint, nspin_ot
1792 INTEGER, DIMENSION(2), INTENT(IN) :: kp_range
1793 REAL(kind=dp), DIMENSION(:), POINTER :: wkp
1794
1795 CHARACTER(len=*), PARAMETER :: kpoint_precond_error = &
1796 "Complex K-point OT supports PRECONDITIONER NONE, FERMI_LOW_RANK, "// &
1797 "FULL_S_INVERSE, FULL_KINETIC, FULL_SINGLE, FULL_SINGLE_INVERSE, FULL_ALL, or "// &
1798 "FULL_ALL_COVARIANT.", kpoint_solver_error = &
1799 "Complex K-point FERMI_LOW_RANK, FULL_SINGLE, FULL_ALL, and FULL_ALL_COVARIANT "// &
1800 "support PRECOND_SOLVER DEFAULT; FULL_S_INVERSE, FULL_KINETIC, and "// &
1801 "FULL_SINGLE_INVERSE support DEFAULT or INVERSE_CHOLESKY."
1802
1803 INTEGER :: ikpoint, ispin, local_kpoint, &
1804 number_of_ot_envs, ot_channel
1805 LOGICAL :: do_rotation, do_smear, is_full_all
1806 REAL(kind=dp) :: kpoint_weight
1807
1808 cpassert(.NOT. ASSOCIATED(scf_env%qs_ot_env))
1809
1810 ! Restricted calculations require just one set of OT orbitals per k-point.
1811 number_of_ot_envs = qs_ot_number_of_channels(dft_control%nspins, &
1812 nkpoint=nkpoint, &
1813 restricted=dft_control%restricted)
1814
1815 ALLOCATE (scf_env%qs_ot_env(number_of_ot_envs))
1816
1817 ! XXX Joost XXX should disentangle reading input from this part
1818 IF (scf_env%outer_scf%iter_count > 0) THEN
1819 IF (scf_env%iter_delta < scf_control%eps_diis) THEN
1820 scf_env%qs_ot_env(1)%settings%ot_state = 1
1821 END IF
1822 END IF
1823
1824 CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section, do_kpoints)
1825
1826 IF (dft_control%restricted .AND. .NOT. do_kpoints .AND. &
1827 scf_env%qs_ot_env(1)%settings%preconditioner_type == &
1828 ot_precond_full_all_covariant) THEN
1829 cpabort('Gamma-point PRECONDITIONER FULL_ALL_COVARIANT does not currently support ROKS.')
1830 END IF
1831
1832 IF (do_kpoints) THEN
1833 do_smear = dft_control%smear .OR. scf_control%smear%do_smear
1834 IF (do_smear) THEN
1835 IF (.NOT. scf_env%qs_ot_env(1)%settings%do_ener) THEN
1836 cpabort("K-point OT smearing requires OT%ENERGIES and OT%ROTATION.")
1837 END IF
1838 IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) THEN
1839 cpabort("K-point OT smearing requires OT%ROTATION.")
1840 END IF
1841 SELECT CASE (scf_control%smear%method)
1842 CASE (smear_fermi_dirac, smear_gaussian, smear_mp, smear_mv)
1843 CONTINUE
1844 CASE DEFAULT
1845 cpabort("K-point Mermin OT does not support the selected smearing method.")
1846 END SELECT
1847 IF (scf_env%qs_ot_env(1)%settings%ot_algorithm /= "TOD" .AND. &
1848 scf_env%qs_ot_env(1)%settings%ot_algorithm /= "REF") THEN
1849 cpabort("K-point Mermin OT currently supports OT%ALGORITHM STRICT or IRAC.")
1850 END IF
1851 IF (scf_env%qs_ot_env(1)%settings%OT_METHOD /= "CG" .AND. &
1852 scf_env%qs_ot_env(1)%settings%OT_METHOD /= "SD" .AND. &
1853 scf_env%qs_ot_env(1)%settings%OT_METHOD /= "DIIS" .AND. &
1854 scf_env%qs_ot_env(1)%settings%OT_METHOD /= "BROY" .AND. &
1855 scf_env%qs_ot_env(1)%settings%OT_METHOD /= "LBFG") THEN
1856 cpabort("K-point Mermin OT supports OT%MINIMIZER CG, SD, DIIS, BROYDEN, or LBFGS.")
1857 END IF
1858 ELSE IF (scf_env%qs_ot_env(1)%settings%do_ener) THEN
1859 cpabort("OT%ENERGIES requires smearing in the complex K-point path.")
1860 END IF
1861 IF (scf_env%qs_ot_env(1)%settings%ot_algorithm /= "TOD" .AND. &
1862 scf_env%qs_ot_env(1)%settings%ot_algorithm /= "REF") THEN
1863 cpabort("K-point OT currently supports OT%ALGORITHM STRICT or IRAC.")
1864 END IF
1865 IF (scf_env%qs_ot_env(1)%settings%OT_METHOD /= "CG" .AND. &
1866 scf_env%qs_ot_env(1)%settings%OT_METHOD /= "SD" .AND. &
1867 scf_env%qs_ot_env(1)%settings%OT_METHOD /= "DIIS" .AND. &
1868 scf_env%qs_ot_env(1)%settings%OT_METHOD /= "BROY" .AND. &
1869 scf_env%qs_ot_env(1)%settings%OT_METHOD /= "LBFG") THEN
1870 cpabort("K-point OT currently supports OT%MINIMIZER CG, SD, DIIS, BROYDEN, or LBFGS.")
1871 END IF
1872 IF (.NOT. qs_ot_kpoint_preconditioner_supported( &
1873 scf_env%qs_ot_env(1)%settings%preconditioner_type, .false.)) THEN
1874 cpabort(kpoint_precond_error)
1875 END IF
1876 IF (scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_kinetic .AND. &
1877 (dft_control%qs_control%semi_empirical .OR. dft_control%qs_control%dftb .OR. &
1878 dft_control%qs_control%xtb)) THEN
1879 cpabort("FULL_KINETIC is unavailable for semi-empirical methods")
1880 END IF
1881 IF (.NOT. qs_ot_kpoint_preconditioner_solver_supported( &
1882 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
1883 scf_env%qs_ot_env(1)%settings%precond_solver_type, .false.)) THEN
1884 cpabort(kpoint_solver_error)
1885 END IF
1886 IF (scf_env%qs_ot_env(1)%settings%occupation_preconditioner .AND. .NOT. do_smear) THEN
1887 cpabort("K-point OCCUPATION_PRECONDITIONER requires smearing.")
1888 END IF
1889 END IF
1890
1891 IF (scf_env%outer_scf%iter_count > 0) THEN
1892 IF (scf_env%qs_ot_env(1)%settings%ot_state == 1) THEN
1893 scf_control%max_scf = max(scf_env%qs_ot_env(1)%settings%max_scf_diis, &
1894 scf_control%max_scf)
1895 END IF
1896 END IF
1897
1898 ! Keep a note that we are restricted.
1899 IF (dft_control%restricted) THEN
1900 scf_env%qs_ot_env(:)%restricted = .true.
1901 ! requires rotation
1902 IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) THEN
1903 CALL cp_abort(__location__, &
1904 "Restricted calculation with OT requires orbital rotation. Please "// &
1905 "activate the OT%ROTATION keyword!")
1906 END IF
1907 ELSE
1908 scf_env%qs_ot_env(:)%restricted = .false.
1909 END IF
1910
1911 ! This will rotate the MOs to be eigen states, which is not compatible with rotation.
1912 ! e.g. mo_derivs here do not yet include potentially different occupation numbers.
1913 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
1914 ! Only full all needs rotation.
1915 is_full_all = scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_all
1916 IF (do_rotation .AND. is_full_all .AND. .NOT. do_kpoints) THEN
1917 cpabort('PRECONDITIONER FULL_ALL is not compatible with ROTATION.')
1918 END IF
1919
1920 DO ikpoint = 1, nkpoint
1921 local_kpoint = 0
1922 IF (do_kpoints) THEN
1923 IF (ikpoint >= kp_range(1) .AND. ikpoint <= kp_range(2)) THEN
1924 local_kpoint = ikpoint - kp_range(1) + 1
1925 END IF
1926 END IF
1927 DO ispin = 1, nspin_ot
1928 ot_channel = qs_ot_channel_index(ispin, ikpoint, nspin_ot)
1929 IF (do_kpoints) THEN
1930 kpoint_weight = 1.0_dp
1931 IF (ASSOCIATED(wkp)) kpoint_weight = wkp(ikpoint)
1932 CALL qs_ot_set_context(scf_env%qs_ot_env(ot_channel), &
1933 spin_index=ispin, &
1934 kpoint_index=ikpoint, &
1935 local_kpoint_index=local_kpoint, &
1936 kpoint_weight=kpoint_weight)
1937 ELSE
1938 CALL qs_ot_set_context(scf_env%qs_ot_env(ot_channel), spin_index=ispin)
1939 END IF
1940 END DO
1941 END DO
1942
1943 CALL qs_ot_check_channel_context(scf_env%qs_ot_env, dft_control%nspins, &
1944 nkpoint=nkpoint, &
1945 restricted=dft_control%restricted, &
1946 require_kpoint=do_kpoints, &
1947 kp_range=kp_range, &
1948 wkp=wkp)
1949
1950 END SUBROUTINE allocate_qs_ot_envs
1951
1952! **************************************************************************************************
1953!> \brief allocate local k-point OT minimizer state for labelled spin/k-point channels
1954!> \param qs_env ...
1955!> \param scf_env ...
1956!> \param dft_control ...
1957!> \param kpoints ...
1958!> \param matrix_ks_kp ...
1959!> \param matrix_s_kp ...
1960!> \param matrix_t_kp ...
1961!> \param nspin_ot ...
1962! **************************************************************************************************
1963 SUBROUTINE allocate_qs_ot_kpoint_state(qs_env, scf_env, dft_control, &
1964 kpoints, matrix_ks_kp, matrix_s_kp, matrix_t_kp, nspin_ot)
1965 TYPE(qs_environment_type), POINTER :: qs_env
1966 TYPE(qs_scf_env_type), POINTER :: scf_env
1967 TYPE(dft_control_type), POINTER :: dft_control
1968 TYPE(kpoint_type), POINTER :: kpoints
1969 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, matrix_t_kp
1970 INTEGER, INTENT(IN) :: nspin_ot
1971
1972 CHARACTER(LEN=*), PARAMETER :: routinen = 'allocate_qs_ot_kpoint_state'
1973
1974 INTEGER :: energy_dimension, energy_spin, &
1975 energy_start, handle, ikpoint, &
1976 ikpoint_local, ispin, nao, nmo, nocc, &
1977 ot_channel
1978 LOGICAL :: use_real_wfn
1979 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
1980 TYPE(cp_fm_struct_type), POINTER :: active_mo_struct
1981 TYPE(cp_fm_type) :: active_mo_coeff, active_mo_coeff_im, &
1982 mo_coeff, mo_coeff_im
1983 TYPE(dbcsr_type), POINTER :: matrix_sk_im, matrix_sk_re
1984 TYPE(kpoint_env_type), POINTER :: kp
1985 TYPE(mo_set_type), POINTER :: mo_set
1986
1987 CALL timeset(routinen, handle)
1988
1989 NULLIFY (active_mo_struct, eigenvalues, kp, matrix_sk_im, matrix_sk_re, mo_set)
1990
1991 cpassert(ASSOCIATED(qs_env))
1992 cpassert(ASSOCIATED(scf_env%qs_ot_env))
1993 cpassert(ASSOCIATED(kpoints))
1994 cpassert(ASSOCIATED(kpoints%kp_env))
1995 cpassert(ASSOCIATED(matrix_ks_kp))
1996 cpassert(ASSOCIATED(matrix_s_kp))
1997 cpassert(ASSOCIATED(matrix_s_kp(1, 1)%matrix))
1998 cpassert(.NOT. dft_control%restricted .OR. nspin_ot == 1)
1999
2000 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
2001 cpassert(.NOT. use_real_wfn)
2002
2003 DO ikpoint_local = 1, SIZE(kpoints%kp_env)
2004 kp => kpoints%kp_env(ikpoint_local)%kpoint_env
2005 cpassert(ASSOCIATED(kp))
2006 cpassert(ASSOCIATED(kp%mos))
2007 cpassert(ASSOCIATED(kp%ot_smat))
2008 cpassert(nspin_ot <= SIZE(kp%mos))
2009 ikpoint = kp%nkpoint
2010 cpassert(ikpoint >= 1)
2011 cpassert(SIZE(kp%ot_smat) >= 2)
2012 CALL kpoint_operator_get_local(matrix_s_kp, kpoints, kp, 1, &
2013 kp%ot_smat(1), kp%ot_smat(2), &
2014 matrix_sk_re, matrix_sk_im)
2015 DO ispin = 1, nspin_ot
2016 ot_channel = qs_ot_channel_index(ispin, ikpoint, nspin_ot)
2017 cpassert(.NOT. scf_env%qs_ot_env(ot_channel)%state_allocated)
2018
2019 mo_set => kp%mos(ispin)
2020 CALL get_mo_set(mo_set=mo_set, eigenvalues=eigenvalues, &
2021 homo=nocc, nao=nao, nmo=nmo)
2022 cpassert(ASSOCIATED(mo_set%cmo_coeff))
2023 cpassert(ASSOCIATED(eigenvalues))
2024 cpassert(nao > 0)
2025 cpassert(nmo > 0)
2026 IF (scf_env%qs_ot_env(ot_channel)%settings%do_ener) nocc = nmo
2027 IF (nocc < 1 .OR. nocc > nmo) THEN
2028 CALL cp_abort(__location__, &
2029 "K-point OT requires at least one occupied orbital in every spin channel.")
2030 END IF
2031
2032 CALL cp_fm_create(mo_coeff, mo_set%cmo_coeff%matrix_struct)
2033 CALL cp_fm_create(mo_coeff_im, mo_set%cmo_coeff%matrix_struct)
2034 CALL cp_cfm_to_fm(mo_set%cmo_coeff, mo_coeff, mo_coeff_im)
2035 CALL cp_fm_struct_create(active_mo_struct, template_fmstruct=mo_set%cmo_coeff%matrix_struct, &
2036 ncol_global=nocc)
2037 CALL cp_fm_create(active_mo_coeff, active_mo_struct)
2038 CALL cp_fm_to_fm(mo_coeff, active_mo_coeff, nocc)
2039
2040 energy_dimension = nocc
2041 IF (dft_control%restricted .AND. &
2042 scf_env%qs_ot_env(ot_channel)%settings%do_ener) THEN
2043 energy_dimension = nocc*SIZE(kp%mos)
2044 END IF
2045 CALL qs_ot_allocate(scf_env%qs_ot_env(ot_channel), &
2046 matrix_sk_re, &
2047 active_mo_struct, energy_dimension=energy_dimension)
2048
2049 CALL dbcsr_set(scf_env%qs_ot_env(ot_channel)%matrix_c0, 0.0_dp)
2050 CALL copy_fm_to_dbcsr(active_mo_coeff, scf_env%qs_ot_env(ot_channel)%matrix_c0)
2051
2052 CALL cp_fm_create(active_mo_coeff_im, active_mo_struct)
2053 CALL cp_fm_to_fm(mo_coeff_im, active_mo_coeff_im, nocc)
2054 CALL qs_ot_allocate_complex_state(scf_env%qs_ot_env(ot_channel), matrix_sk_re)
2055 CALL dbcsr_set(scf_env%qs_ot_env(ot_channel)%matrix_c0_im, 0.0_dp)
2056 CALL dbcsr_set(scf_env%qs_ot_env(ot_channel)%matrix_sc0_im, 0.0_dp)
2057 CALL copy_fm_to_dbcsr(active_mo_coeff_im, scf_env%qs_ot_env(ot_channel)%matrix_c0_im)
2058 CALL dbcsr_multiply('N', 'N', 1.0_dp, matrix_sk_re, &
2059 scf_env%qs_ot_env(ot_channel)%matrix_c0, 0.0_dp, &
2060 scf_env%qs_ot_env(ot_channel)%matrix_sc0)
2061 CALL dbcsr_multiply('N', 'N', 1.0_dp, matrix_sk_im, &
2062 scf_env%qs_ot_env(ot_channel)%matrix_c0_im, 0.0_dp, &
2063 scf_env%qs_ot_env(ot_channel)%matrix_x)
2064 CALL dbcsr_add(scf_env%qs_ot_env(ot_channel)%matrix_sc0, &
2065 scf_env%qs_ot_env(ot_channel)%matrix_x, &
2066 alpha_scalar=1.0_dp, beta_scalar=-1.0_dp)
2067
2068 CALL dbcsr_multiply('N', 'N', 1.0_dp, matrix_sk_re, &
2069 scf_env%qs_ot_env(ot_channel)%matrix_c0_im, 0.0_dp, &
2070 scf_env%qs_ot_env(ot_channel)%matrix_sc0_im)
2071 CALL dbcsr_multiply('N', 'N', 1.0_dp, matrix_sk_im, &
2072 scf_env%qs_ot_env(ot_channel)%matrix_c0, 0.0_dp, &
2073 scf_env%qs_ot_env(ot_channel)%matrix_x)
2074 CALL dbcsr_add(scf_env%qs_ot_env(ot_channel)%matrix_sc0_im, &
2075 scf_env%qs_ot_env(ot_channel)%matrix_x, &
2076 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
2077
2078 CALL qs_ot_init(scf_env%qs_ot_env(ot_channel))
2079 IF (scf_env%qs_ot_env(ot_channel)%settings%do_ener) THEN
2080 IF (dft_control%restricted) THEN
2081 DO energy_spin = 1, SIZE(kp%mos)
2082 CALL get_mo_set(kp%mos(energy_spin), eigenvalues=eigenvalues)
2083 energy_start = (energy_spin - 1)*nocc + 1
2084 scf_env%qs_ot_env(ot_channel)%ener_x(energy_start:energy_start + nocc - 1) = &
2085 eigenvalues(1:nocc)
2086 END DO
2087 ELSE
2088 scf_env%qs_ot_env(ot_channel)%ener_x(:) = eigenvalues(1:nocc)
2089 END IF
2090 END IF
2091 scf_env%qs_ot_env(ot_channel)%broyden_adaptive_sigma = qs_env%broyden_adaptive_sigma
2092
2093 CALL dbcsr_set(scf_env%qs_ot_env(ot_channel)%matrix_x, 0.0_dp)
2094 CALL dbcsr_set(scf_env%qs_ot_env(ot_channel)%matrix_sx, 0.0_dp)
2095 CALL dbcsr_set(scf_env%qs_ot_env(ot_channel)%matrix_x_im, 0.0_dp)
2096 CALL dbcsr_set(scf_env%qs_ot_env(ot_channel)%matrix_sx_im, 0.0_dp)
2097
2098 SELECT CASE (scf_env%qs_ot_env(ot_channel)%settings%ot_algorithm)
2099 CASE ("TOD")
2100 CALL qs_ot_get_p_complex(scf_env%qs_ot_env(ot_channel)%matrix_x, &
2101 scf_env%qs_ot_env(ot_channel)%matrix_x_im, &
2102 scf_env%qs_ot_env(ot_channel)%matrix_sx, &
2103 scf_env%qs_ot_env(ot_channel)%matrix_sx_im, &
2104 scf_env%qs_ot_env(ot_channel))
2105 CASE ("REF")
2106 CALL dbcsr_copy(scf_env%qs_ot_env(ot_channel)%matrix_x, &
2107 scf_env%qs_ot_env(ot_channel)%matrix_c0)
2108 CALL dbcsr_copy(scf_env%qs_ot_env(ot_channel)%matrix_sx, &
2109 scf_env%qs_ot_env(ot_channel)%matrix_sc0)
2110 CALL dbcsr_copy(scf_env%qs_ot_env(ot_channel)%matrix_x_im, &
2111 scf_env%qs_ot_env(ot_channel)%matrix_c0_im)
2112 CALL dbcsr_copy(scf_env%qs_ot_env(ot_channel)%matrix_sx_im, &
2113 scf_env%qs_ot_env(ot_channel)%matrix_sc0_im)
2114 CALL qs_ot_get_orbitals_ref_complex(scf_env%qs_ot_env(ot_channel)%matrix_c0, &
2115 scf_env%qs_ot_env(ot_channel)%matrix_c0_im, &
2116 matrix_sk_re, matrix_sk_im, &
2117 scf_env%qs_ot_env(ot_channel))
2118 CASE DEFAULT
2119 cpabort("Algorithm not yet implemented")
2120 END SELECT
2121
2122 cpassert(scf_env%qs_ot_env(ot_channel)%state_allocated)
2123 cpassert(scf_env%qs_ot_env(ot_channel)%has_complex_kpoint_state)
2124 CALL cp_fm_release(active_mo_coeff)
2125 CALL cp_fm_release(active_mo_coeff_im)
2126 CALL cp_fm_release(mo_coeff)
2127 CALL cp_fm_release(mo_coeff_im)
2128 CALL cp_fm_struct_release(active_mo_struct)
2129 END DO
2130 CALL dbcsr_release_p(matrix_sk_re)
2131 CALL dbcsr_release_p(matrix_sk_im)
2132 END DO
2133
2134 CALL qs_ot_check_channel_context(scf_env%qs_ot_env, dft_control%nspins, &
2135 nkpoint=kpoints%nkp, &
2136 restricted=any(scf_env%qs_ot_env(:)%restricted), &
2137 require_kpoint=.true., &
2138 kp_range=kpoints%kp_range, &
2139 require_local_state=.true., &
2140 require_complex_state=.true.)
2141
2142 CALL prepare_qs_ot_kpoint_preconditioners(scf_env, kpoints, matrix_ks_kp, &
2143 matrix_s_kp, matrix_t_kp, nspin_ot)
2144
2145 CALL timestop(handle)
2146
2147 END SUBROUTINE allocate_qs_ot_kpoint_state
2148
2149! **************************************************************************************************
2150!> \brief prepare and attach orbital preconditioners for complex k-point OT channels
2151!> \param scf_env ...
2152!> \param kpoints ...
2153!> \param matrix_ks ...
2154!> \param matrix_s ...
2155!> \param matrix_t ...
2156!> \param nspin_ot ...
2157! **************************************************************************************************
2158 SUBROUTINE prepare_qs_ot_kpoint_preconditioners(scf_env, kpoints, matrix_ks, matrix_s, matrix_t, nspin_ot)
2159 TYPE(qs_scf_env_type), POINTER :: scf_env
2160 TYPE(kpoint_type), POINTER :: kpoints
2161 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s, matrix_t
2162 INTEGER, INTENT(IN) :: nspin_ot
2163
2164 CHARACTER(LEN=*), PARAMETER :: routinen = 'prepare_qs_ot_kpoint_preconditioners'
2165
2166 INTEGER :: handle, ikpoint, ispin, ks_spin, local_kpoint, n_ot_channels, nocc, &
2167 occupation_spin, ot_channel, prec_type, source_channel
2168 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: occupation_signature
2169 REAL(kind=dp), DIMENSION(:), POINTER :: occupation_numbers
2170 TYPE(dbcsr_type), POINTER :: matrix_h_im, matrix_h_re, matrix_s_im, &
2171 matrix_s_re, matrix_t_im, matrix_t_re
2172 TYPE(kpoint_env_type), POINTER :: kp
2173
2174 CALL timeset(routinen, handle)
2175
2176 NULLIFY (kp, matrix_h_im, matrix_h_re, matrix_s_im, matrix_s_re, matrix_t_im, matrix_t_re, &
2177 occupation_numbers)
2178 cpassert(ASSOCIATED(scf_env%qs_ot_env))
2179 cpassert(ASSOCIATED(kpoints))
2180 cpassert(ASSOCIATED(matrix_ks))
2181 cpassert(ASSOCIATED(matrix_s))
2182
2183 prec_type = scf_env%qs_ot_env(1)%settings%preconditioner_type
2184 IF (prec_type == ot_precond_none) THEN
2185 CALL timestop(handle)
2186 RETURN
2187 END IF
2188 SELECT CASE (prec_type)
2189 CASE (ot_precond_fermi_low_rank, ot_precond_full_all, ot_precond_full_all_covariant, &
2190 ot_precond_full_single, ot_precond_full_single_inverse, &
2191 ot_precond_full_kinetic, ot_precond_s_inverse)
2192 CASE DEFAULT
2193 cpabort("Unsupported complex K-point OT preconditioner")
2194 END SELECT
2195 n_ot_channels = SIZE(scf_env%qs_ot_env)
2196 IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
2197 DO ot_channel = 1, SIZE(scf_env%ot_preconditioner)
2198 IF (ASSOCIATED(scf_env%ot_preconditioner(ot_channel)%preconditioner)) THEN
2199 CALL destroy_preconditioner(scf_env%ot_preconditioner(ot_channel)%preconditioner)
2200 DEALLOCATE (scf_env%ot_preconditioner(ot_channel)%preconditioner)
2201 END IF
2202 END DO
2203 DEALLOCATE (scf_env%ot_preconditioner)
2204 NULLIFY (scf_env%ot_preconditioner)
2205 END IF
2206 ALLOCATE (scf_env%ot_preconditioner(n_ot_channels))
2207 DO local_kpoint = 1, SIZE(kpoints%kp_env)
2208 kp => kpoints%kp_env(local_kpoint)%kpoint_env
2209 ikpoint = kp%nkpoint
2210 DO ispin = 1, nspin_ot
2211 ot_channel = qs_ot_channel_index(ispin, ikpoint, nspin_ot)
2212 cpassert(scf_env%qs_ot_env(ot_channel)%state_allocated)
2213 ALLOCATE (scf_env%ot_preconditioner(ot_channel)%preconditioner)
2214 CALL init_preconditioner(scf_env%ot_preconditioner(ot_channel)%preconditioner, &
2215 para_env=scf_env%qs_ot_env(ot_channel)%para_env, &
2216 blacs_env=scf_env%qs_ot_env(ot_channel)%blacs_env)
2217 END DO
2218 END DO
2219
2220 DO local_kpoint = 1, SIZE(kpoints%kp_env)
2221 kp => kpoints%kp_env(local_kpoint)%kpoint_env
2222 cpassert(ASSOCIATED(kp))
2223 cpassert(ASSOCIATED(kp%ot_hmat))
2224 cpassert(ASSOCIATED(kp%ot_smat))
2225 cpassert(SIZE(kp%ot_smat) >= 2)
2226 ikpoint = kp%nkpoint
2227 CALL kpoint_operator_get_local(matrix_s, kpoints, kp, 1, &
2228 kp%ot_smat(1), kp%ot_smat(2), &
2229 matrix_s_re, matrix_s_im)
2230 IF (prec_type == ot_precond_full_kinetic) THEN
2231 cpassert(ASSOCIATED(matrix_t))
2232 cpassert(ASSOCIATED(kp%ot_tmat))
2233 cpassert(SIZE(kp%ot_tmat) >= 2)
2234 CALL kpoint_operator_get_local(matrix_t, kpoints, kp, 1, &
2235 kp%ot_tmat(1), kp%ot_tmat(2), &
2236 matrix_t_re, matrix_t_im)
2237 END IF
2238 DO ispin = 1, nspin_ot
2239 ot_channel = qs_ot_channel_index(ispin, ikpoint, nspin_ot)
2240 IF (ispin > 1 .AND. &
2241 (prec_type == ot_precond_full_kinetic .OR. prec_type == ot_precond_s_inverse)) THEN
2242 source_channel = qs_ot_channel_index(1, ikpoint, nspin_ot)
2243 IF (.NOT. (ASSOCIATED(scf_env%ot_preconditioner(source_channel)%preconditioner%complex_fm))) THEN
2244 CALL cp_abort(__location__, "Missing shared complex OT preconditioner")
2245 END IF
2246 scf_env%ot_preconditioner(ot_channel)%preconditioner%complex_fm => &
2247 scf_env%ot_preconditioner(source_channel)%preconditioner%complex_fm
2248 scf_env%ot_preconditioner(ot_channel)%preconditioner%owns_complex_fm = .false.
2249 scf_env%ot_preconditioner(ot_channel)%preconditioner%energy_gap = &
2250 scf_env%ot_preconditioner(source_channel)%preconditioner%energy_gap
2251 scf_env%ot_preconditioner(ot_channel)%preconditioner%in_use = &
2252 scf_env%ot_preconditioner(source_channel)%preconditioner%in_use
2253 scf_env%ot_preconditioner(ot_channel)%preconditioner%solver = &
2254 scf_env%ot_preconditioner(source_channel)%preconditioner%solver
2255 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ot_channel), &
2256 scf_env%ot_preconditioner(ot_channel)%preconditioner)
2257 cycle
2258 END IF
2259 IF (prec_type == ot_precond_fermi_low_rank .OR. &
2260 prec_type == ot_precond_full_all .OR. &
2261 prec_type == ot_precond_full_all_covariant .OR. &
2262 prec_type == ot_precond_full_single .OR. &
2263 prec_type == ot_precond_full_single_inverse) THEN
2264 ks_spin = min(ispin, SIZE(kp%ot_hmat, 2))
2265 cpassert(SIZE(kp%ot_hmat, 1) >= 2)
2266 IF (ALLOCATED(kpoints%lowdin_v)) THEN
2267 block
2268 TYPE(cp_cfm_type) :: h
2269 TYPE(cp_fm_type) :: h_re, h_im
2270
2271 ! The physical +U operator need not share the real-space sparsity pattern.
2272 ! This full construction is only needed when preparing the preconditioner.
2273 CALL cp_cfm_create(h, kp%ot_hmat(1, ks_spin)%matrix_struct)
2274 CALL cp_fm_to_cfm(kp%ot_hmat(1, ks_spin), kp%ot_hmat(2, ks_spin), h)
2275 CALL lowdin_kp_apply(kp, kpoints%lowdin_v(:, ks_spin), cmat=h)
2276 CALL cp_fm_create(h_re, h%matrix_struct)
2277 CALL cp_fm_create(h_im, h%matrix_struct)
2278 CALL cp_cfm_to_fm(h, h_re, h_im)
2279 CALL dbcsr_init_p(matrix_h_re)
2280 CALL dbcsr_init_p(matrix_h_im)
2281 CALL copy_fm_to_dbcsr_bc(h_re, matrix_h_re)
2282 CALL copy_fm_to_dbcsr_bc(h_im, matrix_h_im)
2283 CALL cp_fm_release(h_re)
2284 CALL cp_fm_release(h_im)
2285 CALL cp_cfm_release(h)
2286 END block
2287 ELSE
2288 CALL kpoint_operator_get_local(matrix_ks, kpoints, kp, ks_spin, &
2289 kp%ot_hmat(1, ks_spin), kp%ot_hmat(2, ks_spin), &
2290 matrix_h_re, matrix_h_im)
2291 END IF
2292 END IF
2293 SELECT CASE (prec_type)
2294 CASE (ot_precond_fermi_low_rank)
2295 CALL make_preconditioner_complex_fermi_low_rank( &
2296 scf_env%ot_preconditioner(ot_channel)%preconditioner, &
2297 scf_env%qs_ot_env(ot_channel)%matrix_c0, &
2298 scf_env%qs_ot_env(ot_channel)%matrix_c0_im, &
2299 matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, &
2300 scf_env%qs_ot_env(ot_channel)%settings%energy_gap, &
2301 scf_env%qs_ot_env(ot_channel)%settings%fermi_low_rank_max_rank, &
2302 scf_env%qs_ot_env(ot_channel)%settings%precond_solver_type)
2303 CASE (ot_precond_full_all)
2304 CALL make_preconditioner_complex_full_all( &
2305 scf_env%ot_preconditioner(ot_channel)%preconditioner, &
2306 scf_env%qs_ot_env(ot_channel)%matrix_c0, &
2307 scf_env%qs_ot_env(ot_channel)%matrix_c0_im, &
2308 matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, &
2309 kp%mos(ispin), &
2310 scf_env%qs_ot_env(ot_channel)%settings%energy_gap, &
2311 scf_env%qs_ot_env(ot_channel)%settings%precond_solver_type)
2312 CASE (ot_precond_full_single)
2313 CALL make_preconditioner_complex_full_single( &
2314 scf_env%ot_preconditioner(ot_channel)%preconditioner, &
2315 matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, &
2316 kp%mos(ispin), &
2317 scf_env%qs_ot_env(ot_channel)%settings%energy_gap, &
2318 scf_env%qs_ot_env(ot_channel)%settings%precond_solver_type)
2319 CASE (ot_precond_full_all_covariant)
2320 IF (nspin_ot == 1 .AND. SIZE(kp%mos) > 1) THEN
2321 CALL dbcsr_get_info(scf_env%qs_ot_env(ot_channel)%matrix_c0, &
2322 nfullcols_total=nocc)
2323 ALLOCATE (occupation_signature(nocc, SIZE(kp%mos)))
2324 DO occupation_spin = 1, SIZE(kp%mos)
2325 CALL get_mo_set(kp%mos(occupation_spin), &
2326 occupation_numbers=occupation_numbers)
2327 cpassert(ASSOCIATED(occupation_numbers))
2328 cpassert(SIZE(occupation_numbers) >= nocc)
2329 occupation_signature(:, occupation_spin) = occupation_numbers(1:nocc)
2330 END DO
2331 CALL make_preconditioner_complex_full_all_covariant( &
2332 scf_env%ot_preconditioner(ot_channel)%preconditioner, &
2333 scf_env%qs_ot_env(ot_channel)%matrix_c0, &
2334 scf_env%qs_ot_env(ot_channel)%matrix_c0_im, &
2335 matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, &
2336 scf_env%qs_ot_env(ot_channel)%settings%energy_gap, &
2337 scf_env%qs_ot_env(ot_channel)%settings%precond_solver_type, &
2338 occupation_signature)
2339 DEALLOCATE (occupation_signature)
2340 ELSE
2341 CALL make_preconditioner_complex_full_all_covariant( &
2342 scf_env%ot_preconditioner(ot_channel)%preconditioner, &
2343 scf_env%qs_ot_env(ot_channel)%matrix_c0, &
2344 scf_env%qs_ot_env(ot_channel)%matrix_c0_im, &
2345 matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, &
2346 scf_env%qs_ot_env(ot_channel)%settings%energy_gap, &
2347 scf_env%qs_ot_env(ot_channel)%settings%precond_solver_type)
2348 END IF
2349 CASE (ot_precond_full_single_inverse)
2350 CALL make_preconditioner_complex_full_single_inverse( &
2351 scf_env%ot_preconditioner(ot_channel)%preconditioner, &
2352 scf_env%qs_ot_env(ot_channel)%matrix_c0, &
2353 scf_env%qs_ot_env(ot_channel)%matrix_c0_im, &
2354 matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, &
2355 scf_env%qs_ot_env(ot_channel)%settings%energy_gap, &
2356 scf_env%qs_ot_env(ot_channel)%settings%precond_solver_type)
2357 CASE (ot_precond_full_kinetic)
2358 CALL make_preconditioner_complex_full_kinetic( &
2359 scf_env%ot_preconditioner(ot_channel)%preconditioner, &
2360 matrix_t_re, matrix_t_im, matrix_s_re, matrix_s_im, &
2361 scf_env%qs_ot_env(ot_channel)%settings%energy_gap, &
2362 scf_env%qs_ot_env(ot_channel)%settings%precond_solver_type)
2363 CASE (ot_precond_s_inverse)
2364 CALL make_preconditioner_complex_full_s_inverse( &
2365 scf_env%ot_preconditioner(ot_channel)%preconditioner, &
2366 matrix_s_re, matrix_s_im, &
2367 scf_env%qs_ot_env(ot_channel)%settings%precond_solver_type)
2368 END SELECT
2369 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ot_channel), &
2370 scf_env%ot_preconditioner(ot_channel)%preconditioner)
2371 IF (ASSOCIATED(matrix_h_re)) CALL dbcsr_release_p(matrix_h_re)
2372 IF (ASSOCIATED(matrix_h_im)) CALL dbcsr_release_p(matrix_h_im)
2373 END DO
2374 CALL dbcsr_release_p(matrix_s_re)
2375 CALL dbcsr_release_p(matrix_s_im)
2376 IF (ASSOCIATED(matrix_t_re)) CALL dbcsr_release_p(matrix_t_re)
2377 IF (ASSOCIATED(matrix_t_im)) CALL dbcsr_release_p(matrix_t_im)
2378 END DO
2379
2380 CALL timestop(handle)
2381
2382 END SUBROUTINE prepare_qs_ot_kpoint_preconditioners
2383
2384! **************************************************************************************************
2385!> \brief perform cleanup operations (like releasing temporary storage)
2386!> at the end of the scf
2387!> \param scf_env ...
2388!> \par History
2389!> 02.2003 created [fawzi]
2390!> \author fawzi
2391! **************************************************************************************************
2392 SUBROUTINE scf_env_cleanup(scf_env)
2393 TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
2394
2395 CHARACTER(len=*), PARAMETER :: routinen = 'scf_env_cleanup'
2396
2397 INTEGER :: handle
2398
2399 CALL timeset(routinen, handle)
2400
2401 ! Release SCF work storage
2402 CALL cp_fm_release(scf_env%scf_work1)
2403
2404 IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
2405 CALL cp_fm_release(scf_env%scf_work1_red)
2406 END IF
2407 IF (ASSOCIATED(scf_env%scf_work2)) THEN
2408 CALL cp_fm_release(scf_env%scf_work2)
2409 DEALLOCATE (scf_env%scf_work2)
2410 NULLIFY (scf_env%scf_work2)
2411 END IF
2412 IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
2413 CALL cp_fm_release(scf_env%scf_work2_red)
2414 DEALLOCATE (scf_env%scf_work2_red)
2415 NULLIFY (scf_env%scf_work2_red)
2416 END IF
2417 IF (ASSOCIATED(scf_env%ortho)) THEN
2418 CALL cp_fm_release(scf_env%ortho)
2419 DEALLOCATE (scf_env%ortho)
2420 NULLIFY (scf_env%ortho)
2421 END IF
2422 IF (ASSOCIATED(scf_env%ortho_red)) THEN
2423 CALL cp_fm_release(scf_env%ortho_red)
2424 DEALLOCATE (scf_env%ortho_red)
2425 NULLIFY (scf_env%ortho_red)
2426 END IF
2427 IF (ASSOCIATED(scf_env%ortho_m1)) THEN
2428 CALL cp_fm_release(scf_env%ortho_m1)
2429 DEALLOCATE (scf_env%ortho_m1)
2430 NULLIFY (scf_env%ortho_m1)
2431 END IF
2432 IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
2433 CALL cp_fm_release(scf_env%ortho_m1_red)
2434 DEALLOCATE (scf_env%ortho_m1_red)
2435 NULLIFY (scf_env%ortho_m1_red)
2436 END IF
2437
2438 IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
2439 CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
2440 END IF
2441 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
2442 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
2443 END IF
2444 IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
2445 CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
2446 END IF
2447
2448 IF (ASSOCIATED(scf_env%p_mix_new)) THEN
2449 CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
2450 END IF
2451
2452 IF (ASSOCIATED(scf_env%p_delta)) THEN
2453 CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
2454 END IF
2455
2456 ! Method dependent cleanup
2457 SELECT CASE (scf_env%method)
2458 CASE (ot_method_nr)
2459 !
2460 CASE (ot_diag_method_nr)
2461 !
2462 CASE (general_diag_method_nr)
2463 !
2464 CASE (special_diag_method_nr)
2465 !
2466 CASE (block_krylov_diag_method_nr)
2467 CASE (block_davidson_diag_method_nr)
2468 CALL block_davidson_deallocate(scf_env%block_davidson_env)
2469 CASE (filter_matrix_diag_method_nr)
2470 !
2471 CASE (smeagol_method_nr)
2472 !
2473 CASE DEFAULT
2474 cpabort("unknown scf method method:"//cp_to_string(scf_env%method))
2475 END SELECT
2476
2477 IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
2478 DEALLOCATE (scf_env%outer_scf%variables)
2479 END IF
2480 IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
2481 DEALLOCATE (scf_env%outer_scf%count)
2482 END IF
2483 IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
2484 DEALLOCATE (scf_env%outer_scf%gradient)
2485 END IF
2486 IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
2487 DEALLOCATE (scf_env%outer_scf%energy)
2488 END IF
2489 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
2490 scf_env%outer_scf%deallocate_jacobian) THEN
2491 DEALLOCATE (scf_env%outer_scf%inv_jacobian)
2492 END IF
2493
2494 CALL timestop(handle)
2495
2496 END SUBROUTINE scf_env_cleanup
2497
2498! **************************************************************************************************
2499!> \brief perform a CDFT scf procedure in the given qs_env
2500!> \param qs_env the qs_environment where to perform the scf procedure
2501!> \param should_stop flag determining if calculation should stop
2502!> \param has_converged both the electronic and constraint loops converged
2503!> \param total_scf_steps number of electronic SCF steps over the constraint loop
2504!> \par History
2505!> 12.2015 Created
2506!> \author Nico Holmberg
2507! **************************************************************************************************
2508 SUBROUTINE cdft_scf(qs_env, should_stop, has_converged, total_scf_steps)
2509 TYPE(qs_environment_type), POINTER :: qs_env
2510 LOGICAL, INTENT(OUT) :: should_stop, has_converged
2511 INTEGER, INTENT(OUT) :: total_scf_steps
2512
2513 CHARACTER(len=*), PARAMETER :: routinen = 'cdft_scf'
2514
2515 INTEGER :: handle, iatom, iimage, ispin, ivar, nmo, &
2516 nvar, output_unit, tsteps
2517 LOGICAL :: cdft_loop_converged, converged, &
2518 exit_cdft_loop, first_iteration, &
2519 my_uocc, uniform_occupation
2520 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: gapw_cdft_values
2521 REAL(kind=dp), DIMENSION(:), POINTER :: mo_occupations
2522 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2523 TYPE(cdft_control_type), POINTER :: cdft_control
2524 TYPE(cp_logger_type), POINTER :: logger
2525 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: gapw_wmat, matrix_s, rho_ao
2526 TYPE(dft_control_type), POINTER :: dft_control
2527 TYPE(local_rho_type), POINTER :: gapw_operator_rho
2528 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
2529 TYPE(mp_para_env_type), POINTER :: para_env
2530 TYPE(pw_env_type), POINTER :: pw_env
2531 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2532 TYPE(qs_energy_type), POINTER :: energy
2533 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2534 TYPE(qs_ks_env_type), POINTER :: ks_env
2535 TYPE(qs_rho_type), POINTER :: rho
2536 TYPE(qs_scf_env_type), POINTER :: scf_env
2537 TYPE(scf_control_type), POINTER :: scf_control
2538 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
2539
2540 NULLIFY (atomic_kind_set, gapw_operator_rho, gapw_wmat, para_env, qs_kind_set, &
2541 scf_env, ks_env, energy, rho, matrix_s, rho_ao, cdft_control, logger, &
2542 dft_control, pw_env, auxbas_pw_pool, energy, ks_env, scf_env, dft_section, &
2543 input, scf_section, scf_control, mos, mo_occupations)
2544 logger => cp_get_default_logger()
2545
2546 cpassert(ASSOCIATED(qs_env))
2547 CALL get_qs_env(qs_env, scf_env=scf_env, energy=energy, &
2548 dft_control=dft_control, scf_control=scf_control, &
2549 ks_env=ks_env, input=input)
2550
2551 CALL timeset(routinen//"_loop", handle)
2552 dft_section => section_vals_get_subs_vals(input, "DFT")
2553 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
2554 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
2555 extension=".scfLog")
2556 first_iteration = .true.
2557
2558 cdft_control => dft_control%qs_control%cdft_control
2559
2560 scf_env%outer_scf%iter_count = 0
2561 cdft_control%total_steps = 0
2562 total_scf_steps = 0
2563
2564 ! Write some info about the CDFT calculation
2565 IF (output_unit > 0) THEN
2566 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
2567 "CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION"
2568 CALL qs_scf_cdft_initial_info(output_unit, cdft_control)
2569 END IF
2570 IF (cdft_control%reuse_precond) THEN
2571 reuse_precond = .false.
2572 cdft_control%nreused = 0
2573 END IF
2574 cdft_outer_loop: DO
2575 ! Change outer_scf settings to OT settings
2576 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
2577 ! Solve electronic structure with fixed value of constraint
2578 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
2579 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
2580 total_scf_steps = total_scf_steps + tsteps
2581 ! Decide whether to reuse the preconditioner on the next iteration
2582 IF (cdft_control%reuse_precond) THEN
2583 ! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
2584 ! usually this means that the electronic structure has already converged to the correct state
2585 ! but the constraint optimizer keeps jumping over the optimal solution
2586 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count == 1 &
2587 .AND. cdft_control%total_steps /= 1) THEN
2588 cdft_control%nreused = cdft_control%nreused - 1
2589 END IF
2590 ! SCF converged in less than precond_freq steps
2591 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count <= cdft_control%precond_freq .AND. &
2592 cdft_control%total_steps /= 1 .AND. cdft_control%nreused < cdft_control%max_reuse) THEN
2593 reuse_precond = .true.
2594 cdft_control%nreused = cdft_control%nreused + 1
2595 ELSE
2596 reuse_precond = .false.
2597 cdft_control%nreused = 0
2598 END IF
2599 END IF
2600 ! Update history purging counters
2601 IF (first_iteration .AND. cdft_control%purge_history) THEN
2602 cdft_control%istep = cdft_control%istep + 1
2603 IF (scf_env%outer_scf%iter_count > 1) THEN
2604 cdft_control%nbad_conv = cdft_control%nbad_conv + 1
2605 IF (cdft_control%nbad_conv >= cdft_control%purge_freq .AND. &
2606 cdft_control%istep >= cdft_control%purge_offset) THEN
2607 cdft_control%nbad_conv = 0
2608 cdft_control%istep = 0
2609 cdft_control%should_purge = .true.
2610 END IF
2611 END IF
2612 END IF
2613 first_iteration = .false.
2614 ! Change outer_scf settings to CDFT settings
2615 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
2616 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
2617 cdft_loop_converged, exit_cdft_loop)
2618 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
2619 energy, cdft_control%total_steps, &
2620 should_stop, cdft_loop_converged, cdft_loop=.true.)
2621 IF (exit_cdft_loop) EXIT cdft_outer_loop
2622 ! Check if the inverse Jacobian needs to be calculated
2623 CALL qs_calculate_inverse_jacobian(qs_env)
2624 ! Check if a line search should be performed to find an optimal step size for the optimizer
2625 CALL qs_cdft_line_search(qs_env)
2626 ! Optimize constraint
2627 CALL outer_loop_optimize(scf_env, scf_control)
2628 CALL outer_loop_update_qs_env(qs_env, scf_env)
2629 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
2630 END DO cdft_outer_loop
2631
2632 has_converged = converged .AND. cdft_loop_converged
2633 cdft_control%ienergy = cdft_control%ienergy + 1
2634
2635 ! Store needed arrays for ET coupling calculation
2636 IF (cdft_control%do_et) THEN
2637 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, mos=mos)
2638 nvar = SIZE(cdft_control%target)
2639 IF (dft_control%qs_control%gapw) THEN
2640 IF (dft_control%nimages /= 1) THEN
2641 CALL cp_abort(__location__, &
2642 "GAPW CDFT-CI currently requires a Gamma-point calculation.")
2643 END IF
2644 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, para_env=para_env, &
2645 qs_kind_set=qs_kind_set, rho=rho)
2646 CALL qs_rho_get(rho, rho_ao=rho_ao)
2647 CALL local_rho_set_create(gapw_operator_rho)
2648 CALL allocate_rho_atom_internals(gapw_operator_rho%rho_atom_set, atomic_kind_set, &
2649 qs_kind_set, dft_control, para_env)
2650 ALLOCATE (gapw_cdft_values(nvar), gapw_wmat(dft_control%nspins*dft_control%nimages))
2651 DO iimage = 1, dft_control%nimages
2652 DO ispin = 1, dft_control%nspins
2653 CALL dbcsr_init_p(gapw_wmat(dft_control%nspins*(iimage - 1) + ispin)%matrix)
2654 CALL dbcsr_copy(gapw_wmat(dft_control%nspins*(iimage - 1) + ispin)%matrix, &
2655 matrix_s(iimage)%matrix, name="GAPW CDFT WEIGHT MATRIX")
2656 END DO
2657 END DO
2658 END IF
2659 ! Matrix representation of weight function
2660 ALLOCATE (cdft_control%wmat(nvar))
2661 DO ivar = 1, nvar
2662 CALL dbcsr_init_p(cdft_control%wmat(ivar)%matrix)
2663 CALL dbcsr_copy(cdft_control%wmat(ivar)%matrix, matrix_s(1)%matrix, &
2664 name="ET_RESTRAINT_MATRIX")
2665 CALL dbcsr_set(cdft_control%wmat(ivar)%matrix, 0.0_dp)
2666 CALL integrate_v_rspace(cdft_control%group(ivar)%weight, &
2667 hmat=cdft_control%wmat(ivar), qs_env=qs_env, &
2668 calculate_forces=.false., &
2669 gapw=dft_control%qs_control%gapw)
2670 IF (dft_control%qs_control%gapw) THEN
2671 DO ispin = 1, SIZE(gapw_wmat)
2672 CALL dbcsr_set(gapw_wmat(ispin)%matrix, 0.0_dp)
2673 END DO
2674 CALL zero_rho_atom_integrals(gapw_operator_rho%rho_atom_set)
2675 CALL gapw_cdft_one_center(qs_env, energy_only=.false., calculate_forces=.false., &
2676 values=gapw_cdft_values, operator_group=ivar, &
2677 rho_atom_operator_set=gapw_operator_rho%rho_atom_set)
2678 CALL update_ks_atom(qs_env, gapw_wmat, rho_ao, forces=.false., &
2679 rho_atom_external=gapw_operator_rho%rho_atom_set)
2680 CALL dbcsr_add(cdft_control%wmat(ivar)%matrix, gapw_wmat(1)%matrix, 1.0_dp, 1.0_dp)
2681 END IF
2682 END DO
2683 IF (dft_control%qs_control%gapw) THEN
2684 CALL dbcsr_deallocate_matrix_set(gapw_wmat)
2685 CALL local_rho_set_release(gapw_operator_rho)
2686 DEALLOCATE (gapw_cdft_values)
2687 END IF
2688 ! Overlap matrix
2689 CALL dbcsr_init_p(cdft_control%matrix_s%matrix)
2690 CALL dbcsr_copy(cdft_control%matrix_s%matrix, matrix_s(1)%matrix, &
2691 name="OVERLAP")
2692 ! Molecular orbital coefficients
2693 NULLIFY (cdft_control%mo_coeff)
2694 ALLOCATE (cdft_control%mo_coeff(dft_control%nspins))
2695 DO ispin = 1, dft_control%nspins
2696 CALL cp_fm_create(matrix=cdft_control%mo_coeff(ispin), &
2697 matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
2698 name="MO_COEFF_A"//trim(adjustl(cp_to_string(ispin)))//"MATRIX")
2699 CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
2700 cdft_control%mo_coeff(ispin))
2701 END DO
2702 ! Density matrix
2703 IF (cdft_control%calculate_metric) THEN
2704 CALL get_qs_env(qs_env, rho=rho)
2705 CALL qs_rho_get(rho, rho_ao=rho_ao)
2706 ALLOCATE (cdft_control%matrix_p(dft_control%nspins))
2707 DO ispin = 1, dft_control%nspins
2708 NULLIFY (cdft_control%matrix_p(ispin)%matrix)
2709 CALL dbcsr_init_p(cdft_control%matrix_p(ispin)%matrix)
2710 CALL dbcsr_copy(cdft_control%matrix_p(ispin)%matrix, rho_ao(ispin)%matrix, &
2711 name="DENSITY MATRIX")
2712 END DO
2713 END IF
2714 ! Copy occupation numbers if non-uniform occupation
2715 uniform_occupation = .true.
2716 DO ispin = 1, dft_control%nspins
2717 CALL get_mo_set(mo_set=mos(ispin), uniform_occupation=my_uocc)
2718 uniform_occupation = uniform_occupation .AND. my_uocc
2719 END DO
2720 IF (.NOT. uniform_occupation) THEN
2721 ALLOCATE (cdft_control%occupations(dft_control%nspins))
2722 DO ispin = 1, dft_control%nspins
2723 CALL get_mo_set(mo_set=mos(ispin), &
2724 nmo=nmo, &
2725 occupation_numbers=mo_occupations)
2726 ALLOCATE (cdft_control%occupations(ispin)%array(nmo))
2727 cdft_control%occupations(ispin)%array(1:nmo) = mo_occupations(1:nmo)
2728 END DO
2729 END IF
2730 END IF
2731
2732 ! Deallocate constraint storage if forces are not needed
2733 ! In case of a simulation with multiple force_evals,
2734 ! deallocate only if weight function should not be copied to different force_evals
2735 IF (.NOT. (cdft_control%save_pot .OR. cdft_control%transfer_pot)) THEN
2736 CALL get_qs_env(qs_env, pw_env=pw_env)
2737 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2738 DO iatom = 1, SIZE(cdft_control%group)
2739 CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
2740 DEALLOCATE (cdft_control%group(iatom)%weight)
2741 END DO
2742 IF (cdft_control%atomic_charges) THEN
2743 DO iatom = 1, cdft_control%natoms
2744 CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
2745 END DO
2746 DEALLOCATE (cdft_control%charge)
2747 END IF
2748 IF (cdft_control%type == outer_scf_becke_constraint .AND. &
2749 cdft_control%becke_control%cavity_confine) THEN
2750 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
2751 CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
2752 ELSE
2753 DEALLOCATE (cdft_control%becke_control%cavity_mat)
2754 END IF
2755 ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
2756 IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
2757 CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
2758 END IF
2759 END IF
2760 IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
2761 cdft_control%need_pot = .true.
2762 cdft_control%external_control = .false.
2763 END IF
2764
2765 CALL timestop(handle)
2766
2767 END SUBROUTINE cdft_scf
2768
2769! **************************************************************************************************
2770!> \brief perform cleanup operations for cdft_control
2771!> \param cdft_control container for the external CDFT SCF loop variables
2772!> \par History
2773!> 12.2015 created [Nico Holmberg]
2774!> \author Nico Holmberg
2775! **************************************************************************************************
2776 SUBROUTINE cdft_control_cleanup(cdft_control)
2777 TYPE(cdft_control_type), POINTER :: cdft_control
2778
2779 IF (ASSOCIATED(cdft_control%constraint%variables)) THEN
2780 DEALLOCATE (cdft_control%constraint%variables)
2781 END IF
2782 IF (ASSOCIATED(cdft_control%constraint%count)) THEN
2783 DEALLOCATE (cdft_control%constraint%count)
2784 END IF
2785 IF (ASSOCIATED(cdft_control%constraint%gradient)) THEN
2786 DEALLOCATE (cdft_control%constraint%gradient)
2787 END IF
2788 IF (ASSOCIATED(cdft_control%constraint%energy)) THEN
2789 DEALLOCATE (cdft_control%constraint%energy)
2790 END IF
2791 IF (ASSOCIATED(cdft_control%constraint%inv_jacobian) .AND. &
2792 cdft_control%constraint%deallocate_jacobian) THEN
2793 DEALLOCATE (cdft_control%constraint%inv_jacobian)
2794 END IF
2795
2796 END SUBROUTINE cdft_control_cleanup
2797
2798! **************************************************************************************************
2799!> \brief Calculates the finite difference inverse Jacobian
2800!> \param qs_env the qs_environment_type where to compute the Jacobian
2801!> \par History
2802!> 01.2017 created [Nico Holmberg]
2803! **************************************************************************************************
2804 SUBROUTINE qs_calculate_inverse_jacobian(qs_env)
2805 TYPE(qs_environment_type), POINTER :: qs_env
2806
2807 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_calculate_inverse_jacobian'
2808
2809 CHARACTER(len=default_path_length) :: project_name
2810 INTEGER :: counter, handle, i, ispin, iter_count, &
2811 iwork, j, max_scf, nspins, nsteps, &
2812 nvar, nwork, output_unit, pwork, &
2813 tsteps, twork
2814 LOGICAL :: converged, explicit_jacobian, &
2815 should_build, should_stop, &
2816 use_md_history
2817 REAL(kind=dp) :: inv_error, step_size
2818 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
2819 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
2820 REAL(kind=dp), DIMENSION(:), POINTER :: energy
2821 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
2822 TYPE(cdft_control_type), POINTER :: cdft_control
2823 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
2824 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
2825 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
2826 TYPE(dft_control_type), POINTER :: dft_control
2827 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_stashed
2828 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
2829 TYPE(mp_para_env_type), POINTER :: para_env
2830 TYPE(qs_energy_type), POINTER :: energy_qs
2831 TYPE(qs_ks_env_type), POINTER :: ks_env
2832 TYPE(qs_rho_type), POINTER :: rho
2833 TYPE(qs_scf_env_type), POINTER :: scf_env
2834 TYPE(scf_control_type), POINTER :: scf_control
2835
2836 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
2837 ks_env, scf_env, scf_control, dft_control, cdft_control, &
2838 inv_jacobian, para_env, tmp_logger, energy_qs)
2839 logger => cp_get_default_logger()
2840
2841 cpassert(ASSOCIATED(qs_env))
2842 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
2843 scf_control=scf_control, mos=mos, rho=rho, &
2844 dft_control=dft_control, &
2845 para_env=para_env, energy=energy_qs)
2846 explicit_jacobian = .false.
2847 should_build = .false.
2848 use_md_history = .false.
2849 iter_count = scf_env%outer_scf%iter_count
2850 ! Quick exit if optimizer does not require Jacobian
2851 IF (.NOT. ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) RETURN
2852 ! Check if Jacobian should be calculated and initialize
2853 CALL timeset(routinen, handle)
2854 CALL initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
2855 IF (scf_control%outer_scf%cdft_opt_control%jacobian_restart) THEN
2856 ! Restart from previously calculated inverse Jacobian
2857 should_build = .false.
2858 CALL restart_inverse_jacobian(qs_env)
2859 END IF
2860 IF (should_build) THEN
2861 scf_env%outer_scf%deallocate_jacobian = .false.
2862 ! Actually need to (re)build the Jacobian
2863 IF (explicit_jacobian) THEN
2864 ! Build Jacobian with finite differences
2865 cdft_control => dft_control%qs_control%cdft_control
2866 IF (.NOT. ASSOCIATED(cdft_control)) THEN
2867 CALL cp_abort(__location__, &
2868 "Optimizers that need the explicit Jacobian can"// &
2869 " only be used together with a valid CDFT constraint.")
2870 END IF
2871 ! Redirect output from Jacobian calculation to a new file by creating a temporary logger
2872 project_name = logger%iter_info%project_name
2873 CALL create_tmp_logger(para_env, project_name, "-JacobianInfo.out", output_unit, tmp_logger)
2874 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
2875 nspins = dft_control%nspins
2876 ALLOCATE (mos_stashed(nspins))
2877 DO ispin = 1, nspins
2878 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
2879 END DO
2880 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
2881 p_rmpv => rho_ao_kp(:, 1)
2882 ! Allocate work
2883 nvar = SIZE(scf_env%outer_scf%variables, 1)
2884 max_scf = scf_control%outer_scf%max_scf + 1
2885 ALLOCATE (gradient(nvar, max_scf))
2886 gradient = scf_env%outer_scf%gradient
2887 ALLOCATE (energy(max_scf))
2888 energy = scf_env%outer_scf%energy
2889 ALLOCATE (jacobian(nvar, nvar))
2890 jacobian = 0.0_dp
2891 nsteps = cdft_control%total_steps
2892 ! Setup finite difference scheme
2893 CALL prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
2894 twork = pwork - nwork
2895 DO i = 1, nvar
2896 jacobian(i, :) = coeff(0)*scf_env%outer_scf%gradient(i, iter_count)
2897 END DO
2898 ! Calculate the Jacobian by perturbing each Lagrangian and recalculating the energy self-consistently
2899 CALL cp_add_default_logger(tmp_logger)
2900 DO i = 1, nvar
2901 IF (output_unit > 0) THEN
2902 WRITE (output_unit, fmt="(A)") " "
2903 WRITE (output_unit, fmt="(A)") " #####################################"
2904 WRITE (output_unit, '(A,I3,A,I3,A)') &
2905 " ### Constraint ", i, " of ", nvar, " ###"
2906 WRITE (output_unit, fmt="(A)") " #####################################"
2907 END IF
2908 counter = 0
2909 DO iwork = nwork, pwork
2910 IF (iwork == 0) cycle
2911 counter = counter + 1
2912 IF (output_unit > 0) THEN
2913 WRITE (output_unit, fmt="(A)") " #####################################"
2914 WRITE (output_unit, '(A,I3,A,I3,A)') &
2915 " ### Energy evaluation ", counter, " of ", twork, " ###"
2916 WRITE (output_unit, fmt="(A)") " #####################################"
2917 END IF
2918 IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
2919 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
2920 ELSE
2921 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(i)
2922 END IF
2923 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count)
2924 scf_env%outer_scf%variables(i, iter_count + 1) = scf_env%outer_scf%variables(i, iter_count) + &
2925 step_multiplier(iwork)*step_size
2926 CALL outer_loop_update_qs_env(qs_env, scf_env)
2927 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
2928 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
2929 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
2930 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
2931 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
2932 ! Update (iter_count + 1) element of gradient and print constraint info
2933 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
2934 CALL outer_loop_gradient(qs_env, scf_env)
2935 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
2936 energy_qs, cdft_control%total_steps, &
2937 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
2938 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
2939 ! Update Jacobian
2940 DO j = 1, nvar
2941 jacobian(j, i) = jacobian(j, i) + coeff(iwork)*scf_env%outer_scf%gradient(j, iter_count + 1)
2942 END DO
2943 ! Reset everything to last converged state
2944 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
2945 scf_env%outer_scf%gradient = gradient
2946 scf_env%outer_scf%energy = energy
2947 cdft_control%total_steps = nsteps
2948 DO ispin = 1, nspins
2949 CALL deallocate_mo_set(mos(ispin))
2950 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
2951 CALL calculate_density_matrix(mos(ispin), &
2952 p_rmpv(ispin)%matrix)
2953 END DO
2954 CALL qs_rho_update_rho(rho, qs_env=qs_env)
2955 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
2956 END DO
2957 END DO
2958 CALL cp_rm_default_logger()
2959 CALL cp_logger_release(tmp_logger)
2960 ! Finalize and invert Jacobian
2961 DO j = 1, nvar
2962 DO i = 1, nvar
2963 jacobian(i, j) = jacobian(i, j)/dh(j)
2964 END DO
2965 END DO
2966 IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
2967 ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
2968 END IF
2969 inv_jacobian => scf_env%outer_scf%inv_jacobian
2970 CALL invert_matrix(jacobian, inv_jacobian, inv_error)
2971 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
2972 ! Release temporary storage
2973 DO ispin = 1, nspins
2974 CALL deallocate_mo_set(mos_stashed(ispin))
2975 END DO
2976 DEALLOCATE (mos_stashed, jacobian, gradient, energy, coeff, step_multiplier, dh)
2977 IF (output_unit > 0) THEN
2978 WRITE (output_unit, fmt="(/,A)") &
2979 " ================================== JACOBIAN CALCULATED =================================="
2980 CALL close_file(unit_number=output_unit)
2981 END IF
2982 ELSE
2983 ! Build a strictly diagonal Jacobian from history and invert it
2984 CALL build_diagonal_jacobian(qs_env, used_history)
2985 END IF
2986 END IF
2987 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. para_env%is_source()) THEN
2988 ! Write restart file for inverse Jacobian
2989 CALL print_inverse_jacobian(logger, scf_env%outer_scf%inv_jacobian, iter_count)
2990 END IF
2991 ! Update counter
2992 scf_control%outer_scf%cdft_opt_control%ijacobian(1) = scf_control%outer_scf%cdft_opt_control%ijacobian(1) + 1
2993 CALL timestop(handle)
2994
2995 END SUBROUTINE qs_calculate_inverse_jacobian
2996
2997! **************************************************************************************************
2998!> \brief Perform backtracking line search to find the optimal step size for the CDFT constraint
2999!> optimizer. Assumes that the CDFT gradient function is a smooth function of the constraint
3000!> variables.
3001!> \param qs_env the qs_environment_type where to perform the line search
3002!> \par History
3003!> 02.2017 created [Nico Holmberg]
3004! **************************************************************************************************
3005 SUBROUTINE qs_cdft_line_search(qs_env)
3006 TYPE(qs_environment_type), POINTER :: qs_env
3007
3008 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_cdft_line_search'
3009
3010 CHARACTER(len=default_path_length) :: project_name
3011 INTEGER :: handle, i, ispin, iter_count, &
3012 max_linesearch, max_scf, nspins, &
3013 nsteps, nvar, output_unit, tsteps
3014 LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
3015 reached_maxls, should_exit, should_stop, sign_changed
3016 LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
3017 REAL(kind=dp) :: alpha, alpha_ls, factor, norm_ls
3018 REAL(kind=dp), DIMENSION(:), POINTER :: energy
3019 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
3020 REAL(kind=dp), EXTERNAL :: dnrm2
3021 TYPE(cdft_control_type), POINTER :: cdft_control
3022 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
3023 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
3024 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
3025 TYPE(dft_control_type), POINTER :: dft_control
3026 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
3027 TYPE(mp_para_env_type), POINTER :: para_env
3028 TYPE(qs_energy_type), POINTER :: energy_qs
3029 TYPE(qs_ks_env_type), POINTER :: ks_env
3030 TYPE(qs_rho_type), POINTER :: rho
3031 TYPE(qs_scf_env_type), POINTER :: scf_env
3032 TYPE(scf_control_type), POINTER :: scf_control
3033
3034 CALL timeset(routinen, handle)
3035
3036 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
3037 ks_env, scf_env, scf_control, dft_control, &
3038 cdft_control, inv_jacobian, para_env, &
3039 tmp_logger, energy_qs)
3040 logger => cp_get_default_logger()
3041
3042 cpassert(ASSOCIATED(qs_env))
3043 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
3044 scf_control=scf_control, mos=mos, rho=rho, &
3045 dft_control=dft_control, &
3046 para_env=para_env, energy=energy_qs)
3047 do_linesearch = .false.
3048 SELECT CASE (scf_control%outer_scf%optimizer)
3049 CASE DEFAULT
3050 do_linesearch = .false.
3051 CASE (outer_scf_optimizer_newton_ls)
3052 do_linesearch = .true.
3053 CASE (outer_scf_optimizer_broyden)
3054 SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
3055 CASE (broyden_type_1, broyden_type_2, broyden_type_1_explicit, broyden_type_2_explicit)
3056 do_linesearch = .false.
3057 CASE (broyden_type_1_ls, broyden_type_1_explicit_ls, broyden_type_2_ls, broyden_type_2_explicit_ls)
3058 cdft_control => dft_control%qs_control%cdft_control
3059 IF (.NOT. ASSOCIATED(cdft_control)) THEN
3060 CALL cp_abort(__location__, &
3061 "Optimizers that perform a line search can"// &
3062 " only be used together with a valid CDFT constraint")
3063 END IF
3064 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
3065 do_linesearch = .true.
3066 END IF
3067 END SELECT
3068 END SELECT
3069 IF (do_linesearch) THEN
3070 block
3071 TYPE(mo_set_type), DIMENSION(:), ALLOCATABLE :: mos_ls, mos_stashed
3072 cdft_control => dft_control%qs_control%cdft_control
3073 IF (.NOT. ASSOCIATED(cdft_control)) THEN
3074 CALL cp_abort(__location__, &
3075 "Optimizers that perform a line search can"// &
3076 " only be used together with a valid CDFT constraint")
3077 END IF
3078 cpassert(ASSOCIATED(scf_env%outer_scf%inv_jacobian))
3079 cpassert(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
3080 alpha = scf_control%outer_scf%cdft_opt_control%newton_step_save
3081 iter_count = scf_env%outer_scf%iter_count
3082 ! Redirect output from line search procedure to a new file by creating a temporary logger
3083 project_name = logger%iter_info%project_name
3084 CALL create_tmp_logger(para_env, project_name, "-LineSearch.out", output_unit, tmp_logger)
3085 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
3086 nspins = dft_control%nspins
3087 ALLOCATE (mos_stashed(nspins))
3088 DO ispin = 1, nspins
3089 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
3090 END DO
3091 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
3092 p_rmpv => rho_ao_kp(:, 1)
3093 nsteps = cdft_control%total_steps
3094 ! Allocate work
3095 nvar = SIZE(scf_env%outer_scf%variables, 1)
3096 max_scf = scf_control%outer_scf%max_scf + 1
3097 max_linesearch = scf_control%outer_scf%cdft_opt_control%max_ls
3098 continue_ls = scf_control%outer_scf%cdft_opt_control%continue_ls
3099 factor = scf_control%outer_scf%cdft_opt_control%factor_ls
3100 continue_ls_exit = .false.
3101 found_solution = .false.
3102 ALLOCATE (gradient(nvar, max_scf))
3103 gradient = scf_env%outer_scf%gradient
3104 ALLOCATE (energy(max_scf))
3105 energy = scf_env%outer_scf%energy
3106 reached_maxls = .false.
3107 ! Broyden optimizers: perform update of inv_jacobian if necessary
3108 IF (scf_control%outer_scf%cdft_opt_control%broyden_update) THEN
3109 CALL outer_loop_optimize(scf_env, scf_control)
3110 ! Reset the variables and prevent a reupdate of inv_jacobian
3111 scf_env%outer_scf%variables(:, iter_count + 1) = 0
3112 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
3113 END IF
3114 ! Print some info
3115 IF (output_unit > 0) THEN
3116 WRITE (output_unit, fmt="(/,A)") &
3117 " ================================== LINE SEARCH STARTED =================================="
3118 WRITE (output_unit, fmt="(A,I5,A)") &
3119 " Evaluating optimal step size for optimizer using a maximum of", max_linesearch, " steps"
3120 IF (continue_ls) THEN
3121 WRITE (output_unit, fmt="(A)") &
3122 " Line search continues until best step size is found or max steps are reached"
3123 END IF
3124 WRITE (output_unit, '(/,A,F5.3)') &
3125 " Initial step size: ", alpha
3126 WRITE (output_unit, '(/,A,F5.3)') &
3127 " Step size update factor: ", factor
3128 WRITE (output_unit, '(/,A,I10,A,I10)') &
3129 " Energy evaluation: ", cdft_control%ienergy, ", CDFT SCF iteration: ", iter_count
3130 END IF
3131 ! Perform backtracking line search
3132 CALL cp_add_default_logger(tmp_logger)
3133 DO i = 1, max_linesearch
3134 IF (output_unit > 0) THEN
3135 WRITE (output_unit, fmt="(A)") " "
3136 WRITE (output_unit, fmt="(A)") " #####################################"
3137 WRITE (output_unit, '(A,I10,A)') &
3138 " ### Line search step: ", i, " ###"
3139 WRITE (output_unit, fmt="(A)") " #####################################"
3140 END IF
3141 inv_jacobian => scf_env%outer_scf%inv_jacobian
3142 ! Newton update of CDFT variables with a step size of alpha
3143 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count) - alpha* &
3144 matmul(inv_jacobian, scf_env%outer_scf%gradient(:, iter_count))
3145 ! With updated CDFT variables, perform SCF
3146 CALL outer_loop_update_qs_env(qs_env, scf_env)
3147 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
3148 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
3149 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
3150 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
3151 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
3152 ! Update (iter_count + 1) element of gradient and print constraint info
3153 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
3154 CALL outer_loop_gradient(qs_env, scf_env)
3155 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
3156 energy_qs, cdft_control%total_steps, &
3157 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
3158 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
3159 ! Store sign of initial gradient for each variable for continue_ls
3160 IF (continue_ls .AND. .NOT. ALLOCATED(positive_sign)) THEN
3161 ALLOCATE (positive_sign(nvar))
3162 DO ispin = 1, nvar
3163 positive_sign(ispin) = scf_env%outer_scf%gradient(ispin, iter_count + 1) >= 0.0_dp
3164 END DO
3165 END IF
3166 ! Check if the L2 norm of the gradient decreased
3167 inv_jacobian => scf_env%outer_scf%inv_jacobian
3168 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) < &
3169 dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count), 1)) THEN
3170 ! Optimal step size found
3171 IF (.NOT. continue_ls) THEN
3172 should_exit = .true.
3173 ELSE
3174 ! But line search continues for at least one more iteration in an attempt to find a better solution
3175 ! if max number of steps is not exceeded
3176 IF (found_solution) THEN
3177 ! Check if the norm also decreased w.r.t. to previously found solution
3178 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) > norm_ls) THEN
3179 ! Norm increased => accept previous solution and exit
3180 continue_ls_exit = .true.
3181 END IF
3182 END IF
3183 ! Store current state and the value of alpha
3184 IF (.NOT. continue_ls_exit) THEN
3185 should_exit = .false.
3186 alpha_ls = alpha
3187 found_solution = .true.
3188 norm_ls = dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1)
3189 ! Check if the sign of the gradient has changed for all variables (w.r.t initial gradient)
3190 ! In this case we should exit because further line search steps will just increase the norm
3191 sign_changed = .true.
3192 DO ispin = 1, nvar
3193 sign_changed = sign_changed .AND. (positive_sign(ispin) .NEQV. &
3194 scf_env%outer_scf%gradient(ispin, iter_count + 1) >= 0.0_dp)
3195 END DO
3196 IF (.NOT. ALLOCATED(mos_ls)) THEN
3197 ALLOCATE (mos_ls(nspins))
3198 ELSE
3199 DO ispin = 1, nspins
3200 CALL deallocate_mo_set(mos_ls(ispin))
3201 END DO
3202 END IF
3203 DO ispin = 1, nspins
3204 CALL duplicate_mo_set(mos_ls(ispin), mos(ispin))
3205 END DO
3206 alpha = alpha*factor
3207 ! Exit on last iteration
3208 IF (i == max_linesearch) continue_ls_exit = .true.
3209 ! Exit if constraint target is satisfied to requested tolerance
3210 IF (sqrt(maxval(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count + 1)**2)) < &
3211 scf_control%outer_scf%eps_scf) THEN
3212 continue_ls_exit = .true.
3213 END IF
3214 ! Exit if line search jumped over the optimal step length
3215 IF (sign_changed) continue_ls_exit = .true.
3216 END IF
3217 END IF
3218 ELSE
3219 ! Gradient increased => alpha is too large (if the gradient function is smooth)
3220 should_exit = .false.
3221 ! Update alpha using Armijo's scheme
3222 alpha = alpha*factor
3223 END IF
3224 IF (continue_ls_exit) THEN
3225 ! Continuation of line search did not yield a better alpha, use previously located solution and exit
3226 alpha = alpha_ls
3227 DO ispin = 1, nspins
3228 CALL deallocate_mo_set(mos(ispin))
3229 CALL duplicate_mo_set(mos(ispin), mos_ls(ispin))
3230 CALL calculate_density_matrix(mos(ispin), &
3231 p_rmpv(ispin)%matrix)
3232 CALL deallocate_mo_set(mos_ls(ispin))
3233 END DO
3234 CALL qs_rho_update_rho(rho, qs_env=qs_env)
3235 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
3236 DEALLOCATE (mos_ls)
3237 should_exit = .true.
3238 END IF
3239 ! Reached max steps and SCF converged: continue with last iterated step size
3240 IF (.NOT. should_exit .AND. &
3241 (i == max_linesearch .AND. converged .AND. .NOT. found_solution)) THEN
3242 should_exit = .true.
3243 reached_maxls = .true.
3244 alpha = alpha*(1.0_dp/factor)
3245 END IF
3246 ! Reset outer SCF environment to last converged state
3247 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
3248 scf_env%outer_scf%gradient = gradient
3249 scf_env%outer_scf%energy = energy
3250 ! Exit line search if a suitable step size was found
3251 IF (should_exit) EXIT
3252 ! Reset the electronic structure
3253 cdft_control%total_steps = nsteps
3254 DO ispin = 1, nspins
3255 CALL deallocate_mo_set(mos(ispin))
3256 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
3257 CALL calculate_density_matrix(mos(ispin), &
3258 p_rmpv(ispin)%matrix)
3259 END DO
3260 CALL qs_rho_update_rho(rho, qs_env=qs_env)
3261 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
3262 END DO
3263 scf_control%outer_scf%cdft_opt_control%newton_step = alpha
3264 IF (.NOT. should_exit) THEN
3265 CALL cp_warn(__location__, &
3266 "Line search did not converge. CDFT SCF proceeds with fixed step size.")
3267 scf_control%outer_scf%cdft_opt_control%newton_step = scf_control%outer_scf%cdft_opt_control%newton_step_save
3268 END IF
3269 IF (reached_maxls) THEN
3270 CALL cp_warn(__location__, &
3271 "Line search did not converge. CDFT SCF proceeds with lasted iterated step size.")
3272 END IF
3273 CALL cp_rm_default_logger()
3274 CALL cp_logger_release(tmp_logger)
3275 ! Release temporary storage
3276 DO ispin = 1, nspins
3277 CALL deallocate_mo_set(mos_stashed(ispin))
3278 END DO
3279 DEALLOCATE (mos_stashed, gradient, energy)
3280 IF (ALLOCATED(positive_sign)) DEALLOCATE (positive_sign)
3281 IF (output_unit > 0) THEN
3282 WRITE (output_unit, fmt="(/,A)") &
3283 " ================================== LINE SEARCH COMPLETE =================================="
3284 CALL close_file(unit_number=output_unit)
3285 END IF
3286 END block
3287 END IF
3288
3289 CALL timestop(handle)
3290
3291 END SUBROUTINE qs_cdft_line_search
3292
3293END MODULE qs_scf
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:103
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:74
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_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:183
cp_cfm_types::cp_fm_to_cfm
subroutine, public cp_fm_to_cfm(msourcer, msourcei, mtarget)
Construct a complex full matrix by taking its real and imaginary parts from two separate real-value f...
Definition cp_cfm_types.F:845
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:126
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:793
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_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:222
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:371
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1096
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:808
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
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, plan)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:232
cp_dbcsr_operations::copy_fm_to_dbcsr_bc
subroutine, public copy_fm_to_dbcsr_bc(fm, bc_mat)
Copy a BLACS matrix to a dbcsr matrix with a special block-cyclic distribution, which requires no com...
Definition cp_dbcsr_operations.F:167
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_row_template
subroutine, public cp_dbcsr_m_by_n_from_row_template(matrix, template, n, sym)
Utility function to create dbcsr matrix, m x n matrix (n arbitrary) with the same processor grid and ...
Definition cp_dbcsr_operations.F:1186
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:129
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:123
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
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_fm_types::cp_fm_init_random
subroutine, public cp_fm_init_random(matrix, ncol, start_col)
fills a matrix with random numbers
Definition cp_fm_types.F:452
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:429
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
dft_plus_u
Add the DFT+U contribution to the Hamiltonian matrix.
Definition dft_plus_u.F:18
dft_plus_u::lowdin_kp_apply
subroutine, public lowdin_kp_apply(kp, v, rmat, cmat)
Add B diag(v) B**H before any solver, DIIS residual, or history storage uses H(k).
Definition dft_plus_u.F:1267
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::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:950
input_constants::broyden_type_2_explicit_ls
integer, parameter, public broyden_type_2_explicit_ls
Definition input_constants.F:791
input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:791
input_constants::broyden_type_2_ls
integer, parameter, public broyden_type_2_ls
Definition input_constants.F:791
input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:791
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:781
input_constants::ot_precond_full_all_covariant
integer, parameter, public ot_precond_full_all_covariant
Definition input_constants.F:539
input_constants::plus_u_lowdin
integer, parameter, public plus_u_lowdin
Definition input_constants.F:944
input_constants::broyden_type_1_explicit_ls
integer, parameter, public broyden_type_1_explicit_ls
Definition input_constants.F:791
input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:206
input_constants::broyden_type_2_explicit
integer, parameter, public broyden_type_2_explicit
Definition input_constants.F:791
input_constants::history_guess
integer, parameter, public history_guess
Definition input_constants.F:212
input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:791
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:610
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:539
input_constants::cdft2ot
integer, parameter, public cdft2ot
Definition input_constants.F:816
input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1439
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:772
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:539
input_constants::smear_gaussian
integer, parameter, public smear_gaussian
Definition input_constants.F:950
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:772
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:539
input_constants::smear_mv
integer, parameter, public smear_mv
Definition input_constants.F:950
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:539
input_constants::diag_update_method_adiis
integer, parameter, public diag_update_method_adiis
Definition input_constants.F:969
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:781
input_constants::ot_precond_fermi_low_rank
integer, parameter, public ot_precond_fermi_low_rank
Definition input_constants.F:539
input_constants::smear_mp
integer, parameter, public smear_mp
Definition input_constants.F:950
input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:791
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:539
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:539
input_constants::ot2cdft
integer, parameter, public ot2cdft
Definition input_constants.F:816
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:735
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_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mo_set
subroutine, public kpoint_initialize_mo_set(kpoint)
...
Definition kpoint_methods.F:976
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group).
Definition kpoint_methods.F:825
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered, lattice_fft)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:587
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:27
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_types
types of preconditioners
Definition preconditioner_types.F:14
preconditioner_types::init_preconditioner
subroutine, public init_preconditioner(preconditioner_env, para_env, blacs_env)
...
Definition preconditioner_types.F:137
preconditioner_types::destroy_preconditioner
subroutine, public destroy_preconditioner(preconditioner_env)
...
Definition preconditioner_types.F:193
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
preconditioner::make_preconditioner_complex_full_all
subroutine, public make_preconditioner_complex_full_all(preconditioner_env, matrix_c_re, matrix_c_im, matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, mo_set, energy_gap, solver_type)
Construct FULL_ALL directly from one complex H(k), S(k), and C(k) channel.
Definition preconditioner.F:954
preconditioner::make_preconditioner_complex_full_s_inverse
subroutine, public make_preconditioner_complex_full_s_inverse(preconditioner_env, matrix_s_re, matrix_s_im, solver_type)
Construct a complex FULL_S_INVERSE preconditioner.
Definition preconditioner.F:1241
preconditioner::make_preconditioner_complex_full_single
subroutine, public make_preconditioner_complex_full_single(preconditioner_env, matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, mo_set, energy_gap, solver_type)
Construct a complex FULL_SINGLE preconditioner from H(k) and S(k).
Definition preconditioner.F:1018
preconditioner::make_preconditioner_complex_full_single_inverse
subroutine, public make_preconditioner_complex_full_single_inverse(preconditioner_env, matrix_c_re, matrix_c_im, matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, energy_gap, solver_type)
Construct a complex FULL_SINGLE_INVERSE preconditioner without discarding Im(H,S,C).
Definition preconditioner.F:1161
preconditioner::make_preconditioner_complex_full_all_covariant
subroutine, public make_preconditioner_complex_full_all_covariant(preconditioner_env, matrix_c_re, matrix_c_im, matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, energy_gap, solver_type, occupation_signature)
Construct rotation-covariant FULL_ALL for one complex k-point channel.
Definition preconditioner.F:1115
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:1345
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, chebyshev_degree, low_rank_base, fermi_low_rank_max_rank, lattice_fft, lattice_fft_local_cells)
...
Definition preconditioner.F:1421
preconditioner::make_preconditioner_complex_fermi_low_rank
subroutine, public make_preconditioner_complex_fermi_low_rank(preconditioner_env, matrix_c_re, matrix_c_im, matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, energy_gap, max_rank, solver_type)
Construct FERMI_LOW_RANK directly for one complex k-point channel.
Definition preconditioner.F:1069
preconditioner::make_preconditioner_complex_full_kinetic
subroutine, public make_preconditioner_complex_full_kinetic(preconditioner_env, matrix_t_re, matrix_t_im, matrix_s_re, matrix_s_im, energy_gap, solver_type)
Construct a complex FULL_KINETIC preconditioner.
Definition preconditioner.F:1274
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:147
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:206
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:333
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:371
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:289
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:406
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:244
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:522
qs_diis::qs_diis_b_create
subroutine, public qs_diis_b_create(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer.
Definition qs_diis.F:106
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:873
qs_diis::qs_diis_b_clear_kp
pure subroutine, public qs_diis_b_clear_kp(diis_buffer)
clears the buffer
Definition qs_diis.F:979
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, matrix_vhxc, 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:545
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:1135
qs_fod
Fractional occupation number weighted density (Grimme and Hansen).
Definition qs_fod.F:12
qs_fod::qs_fod_validate
subroutine, public qs_fod_validate(input, logger, qs_env)
Reject unsupported FOD settings before starting an expensive SCF calculation.
Definition qs_fod.F:89
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_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, hund_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:491
qs_kpoint_operators
Assembly of real and complex k-point operators from real-space DBCSR matrices. Outputs use the distri...
Definition qs_kpoint_operators.F:26
qs_kpoint_operators::kpoint_operator_store
subroutine, public kpoint_operator_store(kpoints, ao_ao_fm, matrix_ks, matrix_s, matrix_t)
Prepare owned split-FM operators for OT without entering an SCF eigensolver. H (or the initialization...
Definition qs_kpoint_operators.F:1804
qs_kpoint_operators::kpoint_operator_get_local
subroutine, public kpoint_operator_get_local(matrix_rs, kpoints, kp, ispin, cache_re, cache_im, matrix_re, matrix_im)
Read an operator inside a group-local OT loop, after collective cache preparation....
Definition qs_kpoint_operators.F:1686
qs_kpoint_state
Methods for preparing and committing k-point orbital states to the QS environment.
Definition qs_kpoint_state.F:11
qs_kpoint_state::qs_kpoint_state_commit
subroutine, public qs_kpoint_state_commit(qs_env, update_occupations, separate_spin_occupations, fixed_occupations)
Rebuilds the physical density from the current k-point orbitals and occupations.
Definition qs_kpoint_state.F:246
qs_kpoint_state::qs_kpoint_state_prepare_fixed_density
subroutine, public qs_kpoint_state_prepare_fixed_density(kpoints)
Reconstructs fixed-rank complex k-point orbitals from a density kernel. The density and overlap must ...
Definition qs_kpoint_state.F:75
qs_kpoint_state::qs_kpoint_set_fixed_occupations
subroutine, public qs_kpoint_set_fixed_occupations(kpoints)
Restores the fixed occupied rank required by k-point OT.
Definition qs_kpoint_state.F:420
qs_kpoint_state::qs_kpoint_mos_initialized
logical function, public qs_kpoint_mos_initialized(kpoints, require_full_space)
Checks whether every local k-point channel contains nonzero occupied orbitals.
Definition qs_kpoint_state.F:309
qs_kpoint_state::qs_kpoint_copy_spin_mos
subroutine, public qs_kpoint_copy_spin_mos(kpoints, nspin)
Copies the first k-point spin channel into the remaining channels.
Definition qs_kpoint_state.F:366
qs_kpoint_state::qs_kpoint_state_canonicalize_fixed
subroutine, public qs_kpoint_state_canonicalize_fixed(kpoints)
Rotates a uniformly occupied k-point subspace into Ritz states of the current Hamiltonian and stores ...
Definition qs_kpoint_state.F:160
qs_ks_atom
routines that build the Kohn-Sham matrix contributions coming from local atomic densities
Definition qs_ks_atom.F:12
qs_ks_atom::update_ks_atom
subroutine, public update_ks_atom(qs_env, ksmat, pmat, forces, tddft, rho_atom_external, kind_set_external, oce_external, sab_external, kscale, kintegral, kforce, fscale)
The correction to the KS matrix due to the GAPW local terms to the hartree and XC contributions is he...
Definition qs_ks_atom.F:110
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:1709
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:1638
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:977
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_vhxc, 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:343
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_local_rho_types::local_rho_set_create
subroutine, public local_rho_set_create(local_rho_set)
...
Definition qs_local_rho_types.F:203
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition qs_local_rho_types.F:224
qs_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
qs_matrix_pools::mpools_release
subroutine, public mpools_release(mpools)
releases the given mpools
Definition qs_matrix_pools.F:99
qs_matrix_pools::mpools_rebuild_fm_pools
subroutine, public mpools_rebuild_fm_pools(mpools, mos, blacs_env, para_env, nmosub)
rebuilds the pools of the (ao x mo, ao x ao , mo x mo) full matrixes
Definition qs_matrix_pools.F:209
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition qs_matrix_pools.F:139
qs_mixing_utils
Definition qs_mixing_utils.F:9
qs_mixing_utils::mixing_init
subroutine, public mixing_init(mixing_method, rho, mixing_store, para_env, rho_atom, auxiliary)
initialiation needed when gspace mixing is used
Definition qs_mixing_utils.F:461
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:119
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:162
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name, counter, complex_coeff)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:266
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:224
qs_mo_types::mo_set_restrict
subroutine, public mo_set_restrict(mo_array, convert_dbcsr)
make the beta orbitals explicitly equal to the alpha orbitals effectively copying the orbital data
Definition qs_mo_types.F:357
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:394
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, cmo_coeff)
Get the components of a MO set data structure.
Definition qs_mo_types.F:445
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:117
qs_ot_scf
basic functionality for using ot in the scf routines.
Definition qs_ot_scf.F:14
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:373
qs_ot_scf::ot_scf_read_input
subroutine, public ot_scf_read_input(qs_ot_env, scf_section, do_kpoints)
...
Definition qs_ot_scf.F:74
qs_ot_scf::ot_scf_destroy
subroutine, public ot_scf_destroy(qs_ot_env)
...
Definition qs_ot_scf.F:472
qs_ot_types
orbital transformations
Definition qs_ot_types.F:15
qs_ot_types::qs_ot_init
subroutine, public qs_ot_init(qs_ot_env)
init matrices, needs c0 and sc0 so that c0*sc0=1
Definition qs_ot_types.F:583
qs_ot_types::qs_ot_kpoint_preconditioner_supported
pure elemental logical function, public qs_ot_kpoint_preconditioner_supported(preconditioner_type, use_real_wfn)
Return whether a preconditioner is implemented for complex k-point OT.
Definition qs_ot_types.F:410
qs_ot_types::qs_ot_allocate
subroutine, public qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k, energy_dimension)
allocates the data in qs_ot_env, for a calculation with fm_struct_ref ortho_k allows for specifying a...
Definition qs_ot_types.F:713
qs_ot_types::qs_ot_allocate_complex_state
subroutine, public qs_ot_allocate_complex_state(qs_ot_env, matrix_s)
...
Definition qs_ot_types.F:1153
qs_ot_types::qs_ot_check_channel_context
subroutine, public qs_ot_check_channel_context(qs_ot_env, nspin, nkpoint, restricted, require_kpoint, kp_range, wkp, require_local_state, require_complex_state)
validate the flat OT channel identity for spin and optional irreducible k-points
Definition qs_ot_types.F:501
qs_ot_types::qs_ot_number_of_channels
integer function, public qs_ot_number_of_channels(nspin, nkpoint, restricted)
number of OT optimization channels for spin and k-point resolved state
Definition qs_ot_types.F:383
qs_ot_types::qs_ot_set_context
subroutine, public qs_ot_set_context(qs_ot_env, spin_index, kpoint_index, local_kpoint_index, kpoint_weight)
label an OT environment by spin and optional irreducible k-point context
Definition qs_ot_types.F:362
qs_ot_types::qs_ot_channel_index
integer function, public qs_ot_channel_index(ispin, ikpoint, nspin)
flat OT channel index for a spin/k-point pair
Definition qs_ot_types.F:477
qs_ot_types::qs_ot_kpoint_preconditioner_solver_supported
pure elemental logical function, public qs_ot_kpoint_preconditioner_solver_supported(preconditioner_type, solver_type, use_real_wfn)
Return whether a solver is implemented for a complex k-point OT preconditioner.
Definition qs_ot_types.F:437
qs_ot
orbital transformations
Definition qs_ot.F:15
qs_ot::qs_ot_get_orbitals_ref_complex
subroutine, public qs_ot_get_orbitals_ref_complex(matrix_c, matrix_c_im, matrix_s, matrix_s_im, qs_ot_env, qs_ot_env1)
update complex REF k-point orbitals and their S(k)C(k) images
Definition qs_ot.F:1986
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:1371
qs_ot::qs_ot_get_p_complex
subroutine, public qs_ot_get_p_complex(matrix_x, matrix_x_im, matrix_sx, matrix_sx_im, qs_ot_env)
compute P=X^H*S*X and the STRICT matrix functions for a complex K-point channel
Definition qs_ot.F:2892
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:663
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:540
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:388
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_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::allocate_rho_atom_internals
subroutine, public allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:1072
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_atom_types::zero_rho_atom_integrals
subroutine, public zero_rho_atom_integrals(rho_atom_set)
...
Definition qs_rho_atom_types.F:233
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:381
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_diagonalization
Different diagonalization schemes that can be used for the iterative solution of the eigenvalue probl...
Definition qs_scf_diagonalization.F:15
qs_scf_diagonalization::do_general_diag_kp
subroutine, public do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, diis_step, diis_error, qs_env, probe, added_mos_auto_grow, potential)
Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups,...
Definition qs_scf_diagonalization.F:690
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:165
qs_scf_loop_utils
Utility routines for qs_scf.
Definition qs_scf_loop_utils.F:10
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, ot_kp_subspace_refresh, allow_ot_kp_subspace_refresh, allow_ot_kp_exit_refresh, accepted_ot_kp_searches, added_mos_auto_grow, energy_only)
Updates MOs and density matrix using diagonalization Kpoint code.
Definition qs_scf_loop_utils.F:462
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:3572
qs_scf_loop_utils::qs_scf_kp_search_endpoint
pure logical function, public qs_scf_kp_search_endpoint(method)
identify an accepted OT search endpoint from its iteration label
Definition qs_scf_loop_utils.F:170
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:226
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, u_changed)
checks whether exit conditions for inner loop are satisfied
Definition qs_scf_loop_utils.F:3378
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:3534
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:3338
qs_scf_loop_utils::qs_scf_density_mixing
subroutine, public qs_scf_density_mixing(scf_env, rho, para_env, diis_step, kpoints)
Performs the requested density mixing if any needed.
Definition qs_scf_loop_utils.F:3285
qs_scf_loop_utils::qs_scf_commit_density_candidate
subroutine, public qs_scf_commit_density_candidate(scf_env, rho)
Commit the diagonalized candidate density without numerical mixing.
Definition qs_scf_loop_utils.F:3256
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:263
qs_scf_loop_utils::qs_scf_candidate_density_delta
subroutine, public qs_scf_candidate_density_delta(scf_env, rho, para_env, delta, kpoints)
Measure the distance between the diagonalized candidate density and the current density.
Definition qs_scf_loop_utils.F:3221
qs_scf_output
Definition qs_scf_output.F:8
qs_scf_output::qs_scf_loop_info
subroutine, public qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy, adiis_verbose)
writes basic information obtained in a scf step
Definition qs_scf_output.F:571
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:969
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:533
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:190
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:1110
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:1150
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:1371
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_subspace_types
Data types for the ADIIS SCF subspace accelerator.
Definition qs_scf_subspace_types.F:11
qs_scf_subspace_types::qs_scf_subspace_buffer_create
pure subroutine, public qs_scf_subspace_buffer_create(buffer, nbuffer)
Initialize SCF subspace history metadata.
Definition qs_scf_subspace_types.F:65
qs_scf_subspace_types::qs_scf_subspace_buffer_release
subroutine, public qs_scf_subspace_buffer_release(buffer)
Release all matrices and scalar storage owned by a subspace buffer.
Definition qs_scf_subspace_types.F:110
qs_scf_subspace_types::qs_scf_subspace_buffer_clear
pure subroutine, public qs_scf_subspace_buffer_clear(buffer)
Clear logical history while retaining allocated matrix storage.
Definition qs_scf_subspace_types.F:87
qs_scf_subspace
History management and matrix combination for ADIIS.
Definition qs_scf_subspace.F:11
qs_scf_subspace::qs_scf_subspace_push
subroutine, public qs_scf_subspace_push(buffer, fock, density, state_energy, pushed, density_aux, fock_aux)
Append one accepted, evaluated P,F[P] state to the ADIIS history.
Definition qs_scf_subspace.F:128
qs_scf_subspace::qs_scf_subspace_restart
subroutine, public qs_scf_subspace_restart(buffer, fock, density, state_energy, restarted, density_aux, fock_aux)
Restart the ADIIS history from the current strictly paired P, F[P] state.
Definition qs_scf_subspace.F:92
qs_scf_subspace::qs_scf_subspace_build
subroutine, public qs_scf_subspace_build(buffer)
Solve the ADIIS model from previously accepted history and form an effective KS matrix.
Definition qs_scf_subspace.F:187
qs_scf_subspace::qs_scf_subspace_update_shift
subroutine, public qs_scf_subspace_update_shift(buffer, shift)
Adapt candidate regularization from two evaluated states; no trial KS builds.
Definition qs_scf_subspace.F:50
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:53
qs_scf_types::filter_matrix_diag_method_nr
integer, parameter, public filter_matrix_diag_method_nr
Definition qs_scf_types.F:53
qs_scf_types::block_davidson_diag_method_nr
integer, parameter, public block_davidson_diag_method_nr
Definition qs_scf_types.F:53
qs_scf_types::smeagol_method_nr
integer, parameter, public smeagol_method_nr
Definition qs_scf_types.F:53
qs_scf_types::ot_method_nr
integer, parameter, public ot_method_nr
Definition qs_scf_types.F:53
qs_scf_types::special_diag_method_nr
integer, parameter, public special_diag_method_nr
Definition qs_scf_types.F:53
qs_scf_types::block_krylov_diag_method_nr
integer, parameter, public block_krylov_diag_method_nr
Definition qs_scf_types.F:53
qs_scf_types::general_diag_method_nr
integer, parameter, public general_diag_method_nr
Definition qs_scf_types.F:53
qs_scf
Routines for the Quickstep SCF run.
Definition qs_scf.F:47
qs_scf::cdft_scf
subroutine, public cdft_scf(qs_env, should_stop, has_converged, total_scf_steps)
perform a CDFT scf procedure in the given qs_env
Definition qs_scf.F:2509
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:274
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:2393
qs_scf::init_scf_loop
subroutine, public init_scf_loop(scf_env, qs_env, scf_section, kp_ot_entry_reason)
inits those objects needed if you want to restart the scf with, say only a new initial guess,...
Definition qs_scf.F:1282
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:430
qs_vxc_atom
routines that build the integrals of the Vxc potential calculated for the atomic density in the basis...
Definition qs_vxc_atom.F:12
qs_vxc_atom::gapw_cdft_one_center
subroutine, public gapw_cdft_one_center(qs_env, energy_only, calculate_forces, values, electronic_charge, operator_group, rho_atom_operator_set)
Add the GAPW one-center correction to CDFT values and operators.
Definition qs_vxc_atom.F:2638
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:2026
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:1931
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:509
tblite_interface::tb_update_charges
subroutine, public tb_update_charges(qs_env, dft_control, tb, calculate_forces, use_rho)
...
Definition tblite_interface.F:1516
tblite_interface::tb_get_energy
subroutine, public tb_get_energy(qs_env, tb, energy)
...
Definition tblite_interface.F:721
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:538
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:70
cp_control_types::dft_control_type
Definition cp_control_types.F:780
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_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:70
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
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_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:94
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:198
message_passing::mp_comm_type
Definition message_passing.F:179
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
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:224
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
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_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_mo_types::mo_set_type
Definition qs_mo_types.F:53
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
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:99
scf_control_types::scf_control_type
Definition scf_control_types.F:134