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qs_scf.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for the Quickstep SCF run.
10!> \par History
11!> - Joost VandeVondele (02.2002)
12!> added code for: incremental (pab and gvg) update
13!> initialisation (init_cube, l_info)
14!> - Joost VandeVondele (02.2002)
15!> called the poisson code of the classical part
16!> this takes into account the spherical cutoff and allows for
17!> isolated systems
18!> - Joost VandeVondele (02.2002)
19!> added multiple grid feature
20!> changed to spherical cutoff consistently (?)
21!> therefore removed the gradient correct functionals
22!> - updated with the new QS data structures (10.04.02,MK)
23!> - copy_matrix replaced by transfer_matrix (11.04.02,MK)
24!> - nrebuild_rho and nrebuild_gvg unified (12.04.02,MK)
25!> - set_mo_occupation for smearing of the MO occupation numbers
26!> (17.04.02,MK)
27!> - MO level shifting added (22.04.02,MK)
28!> - Usage of TYPE mo_set_p_type
29!> - Joost VandeVondele (05.2002)
30!> added cholesky based diagonalisation
31!> - 05.2002 added pao method [fawzi]
32!> - parallel FFT (JGH 22.05.2002)
33!> - 06.2002 moved KS matrix construction to qs_build_KS_matrix.F [fawzi]
34!> - started to include more LSD (01.2003,Joost VandeVondele)
35!> - 02.2003 scf_env [fawzi]
36!> - got rid of nrebuild (01.2004, Joost VandeVondele)
37!> - 10.2004 removed pao [fawzi]
38!> - 03.2006 large cleaning action [Joost VandeVondele]
39!> - High-spin ROKS added (05.04.06,MK)
40!> - Mandes (10.2013)
41!> intermediate energy communication with external communicator added
42!> - kpoints (08.2014, JGH)
43!> - unified k-point and gamma-point code (2014.11) [Ole Schuett]
44!> - added extra SCF loop for CDFT constraints (12.2015) [Nico Holmberg]
45!> \author Matthias Krack (30.04.2001)
46! **************************************************************************************************
47MODULE qs_scf
48 USE atomic_kind_types, ONLY: atomic_kind_type
49 USE cp_control_types, ONLY: dft_control_type
50 USE cp_dbcsr_api, ONLY: dbcsr_copy,&
51 dbcsr_deallocate_matrix,&
52 dbcsr_get_info,&
53 dbcsr_init_p,&
54 dbcsr_p_type,&
55 dbcsr_set,&
56 dbcsr_type
57 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
58 dbcsr_deallocate_matrix_set
59 USE cp_files, ONLY: close_file
60 USE cp_fm_types, ONLY: cp_fm_create,&
61 cp_fm_release,&
62 cp_fm_to_fm,&
63 cp_fm_type
64 USE cp_log_handling, ONLY: cp_add_default_logger,&
65 cp_get_default_logger,&
66 cp_logger_release,&
67 cp_logger_type,&
68 cp_rm_default_logger,&
69 cp_to_string
70 USE cp_output_handling, ONLY: cp_add_iter_level,&
71 cp_iterate,&
72 cp_p_file,&
73 cp_print_key_should_output,&
74 cp_print_key_unit_nr,&
75 cp_rm_iter_level
76 USE cp_result_methods, ONLY: get_results,&
77 test_for_result
78 USE cp_result_types, ONLY: cp_result_type
79 USE ec_env_types, ONLY: energy_correction_type
80 USE input_constants, ONLY: &
81 broyden_type_1, broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, &
82 broyden_type_2, broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
83 cdft2ot, history_guess, ot2cdft, ot_precond_full_all, ot_precond_full_single, &
84 ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
85 outer_scf_becke_constraint, outer_scf_hirshfeld_constraint, outer_scf_optimizer_broyden, &
86 outer_scf_optimizer_newton_ls
87 USE input_section_types, ONLY: section_vals_get_subs_vals,&
88 section_vals_type
89 USE kinds, ONLY: default_path_length,&
90 default_string_length,&
91 dp
92 USE kpoint_io, ONLY: write_kpoints_restart
93 USE kpoint_types, ONLY: kpoint_type
94 USE machine, ONLY: m_flush,&
95 m_walltime
96 USE mathlib, ONLY: invert_matrix
97 USE message_passing, ONLY: mp_comm_type,&
98 mp_para_env_type
99 USE particle_types, ONLY: particle_type
100 USE preconditioner, ONLY: prepare_preconditioner,&
101 restart_preconditioner
102 USE pw_env_types, ONLY: pw_env_get,&
103 pw_env_type
104 USE pw_pool_types, ONLY: pw_pool_type
105 USE qs_block_davidson_types, ONLY: block_davidson_deallocate
106 USE qs_cdft_scf_utils, ONLY: build_diagonal_jacobian,&
107 create_tmp_logger,&
108 initialize_inverse_jacobian,&
109 prepare_jacobian_stencil,&
110 print_inverse_jacobian,&
111 restart_inverse_jacobian
112 USE qs_cdft_types, ONLY: cdft_control_type
113 USE qs_charges_types, ONLY: qs_charges_type
114 USE qs_density_matrices, ONLY: calculate_density_matrix
115 USE qs_density_mixing_types, ONLY: gspace_mixing_nr
116 USE qs_diis, ONLY: qs_diis_b_clear,&
117 qs_diis_b_clear_kp,&
118 qs_diis_b_create,&
119 qs_diis_b_create_kp
120 USE qs_energy_types, ONLY: qs_energy_type
121 USE qs_environment_types, ONLY: get_qs_env,&
122 qs_environment_type,&
123 set_qs_env
124 USE qs_integrate_potential, ONLY: integrate_v_rspace
125 USE qs_kind_types, ONLY: qs_kind_type
126 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
127 USE qs_ks_types, ONLY: qs_ks_did_change,&
128 qs_ks_env_type
129 USE qs_mo_io, ONLY: write_mo_set_to_restart
130 USE qs_mo_methods, ONLY: make_basis_simple,&
131 make_basis_sm
132 USE qs_mo_occupation, ONLY: set_mo_occupation
133 USE qs_mo_types, ONLY: deallocate_mo_set,&
134 duplicate_mo_set,&
135 get_mo_set,&
136 mo_set_type,&
137 reassign_allocated_mos
138 USE qs_ot, ONLY: qs_ot_new_preconditioner
139 USE qs_ot_scf, ONLY: ot_scf_init,&
140 ot_scf_read_input
141 USE qs_outer_scf, ONLY: outer_loop_gradient,&
142 outer_loop_optimize,&
143 outer_loop_purge_history,&
144 outer_loop_switch,&
145 outer_loop_update_qs_env
146 USE qs_rho_methods, ONLY: qs_rho_update_rho
147 USE qs_rho_types, ONLY: qs_rho_get,&
148 qs_rho_type
149 USE qs_scf_initialization, ONLY: qs_scf_env_initialize
150 USE qs_scf_loop_utils, ONLY: qs_scf_check_inner_exit,&
151 qs_scf_check_outer_exit,&
152 qs_scf_density_mixing,&
153 qs_scf_inner_finalize,&
154 qs_scf_new_mos,&
155 qs_scf_new_mos_kp,&
156 qs_scf_rho_update,&
157 qs_scf_set_loop_flags
158 USE qs_scf_output, ONLY: qs_scf_cdft_info,&
159 qs_scf_cdft_initial_info,&
160 qs_scf_loop_info,&
161 qs_scf_loop_print,&
162 qs_scf_outer_loop_info,&
163 qs_scf_write_mos
164 USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
165 USE qs_scf_types, ONLY: &
166 block_davidson_diag_method_nr, block_krylov_diag_method_nr, filter_matrix_diag_method_nr, &
167 general_diag_method_nr, ot_diag_method_nr, ot_method_nr, qs_scf_env_type, &
168 smeagol_method_nr, special_diag_method_nr
169 USE qs_wf_history_methods, ONLY: wfi_purge_history,&
170 wfi_update
171 USE scf_control_types, ONLY: scf_control_type
172 USE smeagol_interface, ONLY: run_smeagol_bulktrans,&
173 run_smeagol_emtrans
174#include "./base/base_uses.f90"
175
176 IMPLICIT NONE
177
178 PRIVATE
179
180 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf'
181 LOGICAL, PRIVATE :: reuse_precond = .false.
182 LOGICAL, PRIVATE :: used_history = .false.
183
184 PUBLIC :: scf, scf_env_cleanup, scf_env_do_scf, cdft_scf, init_scf_loop
185
186CONTAINS
187
188! **************************************************************************************************
189!> \brief perform an scf procedure in the given qs_env
190!> \param qs_env the qs_environment where to perform the scf procedure
191!> \param has_converged ...
192!> \param total_scf_steps ...
193!> \par History
194!> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
195!> \author fawzi
196!> \note
197! **************************************************************************************************
198 SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
199 TYPE(qs_environment_type), POINTER :: qs_env
200 LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
201 INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
202
203 INTEGER :: ihistory, max_scf_tmp, tsteps
204 LOGICAL :: converged, outer_scf_loop, should_stop
205 LOGICAL, SAVE :: first_step_flag = .true.
206 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
207 TYPE(cp_logger_type), POINTER :: logger
208 TYPE(dft_control_type), POINTER :: dft_control
209 TYPE(qs_scf_env_type), POINTER :: scf_env
210 TYPE(scf_control_type), POINTER :: scf_control
211 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
212
213 NULLIFY (scf_env)
214 logger => cp_get_default_logger()
215 cpassert(ASSOCIATED(qs_env))
216 IF (PRESENT(has_converged)) THEN
217 has_converged = .false.
218 END IF
219 IF (PRESENT(total_scf_steps)) THEN
220 total_scf_steps = 0
221 END IF
222 CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
223 dft_control=dft_control, scf_control=scf_control)
224 IF (scf_control%max_scf > 0) THEN
225
226 dft_section => section_vals_get_subs_vals(input, "DFT")
227 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
228
229 IF (.NOT. ASSOCIATED(scf_env)) THEN
230 CALL qs_scf_env_initialize(qs_env, scf_env)
231 ! Moved here from qs_scf_env_initialize to be able to have more scf_env
232 CALL set_qs_env(qs_env, scf_env=scf_env)
233 ELSE
234 CALL qs_scf_env_initialize(qs_env, scf_env)
235 END IF
236
237 IF ((scf_control%density_guess .EQ. history_guess) .AND. (first_step_flag)) THEN
238 max_scf_tmp = scf_control%max_scf
239 scf_control%max_scf = 1
240 outer_scf_loop = scf_control%outer_scf%have_scf
241 scf_control%outer_scf%have_scf = .false.
242 END IF
243
244 IF (.NOT. dft_control%qs_control%cdft) THEN
245 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
246 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
247 ELSE
248 ! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
249 CALL cdft_scf(qs_env=qs_env, should_stop=should_stop)
250 END IF
251
252 ! If SCF has not converged, then we should not start MP2
253 IF (ASSOCIATED(qs_env%mp2_env)) qs_env%mp2_env%hf_fail = .NOT. converged
254
255 ! Add the converged outer_scf SCF gradient(s)/variable(s) to history
256 IF (scf_control%outer_scf%have_scf) THEN
257 ihistory = scf_env%outer_scf%iter_count
258 CALL get_qs_env(qs_env, gradient_history=gradient_history, &
259 variable_history=variable_history)
260 ! We only store the latest two values
261 gradient_history(:, 1) = gradient_history(:, 2)
262 gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
263 variable_history(:, 1) = variable_history(:, 2)
264 variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
265 ! Reset flag
266 IF (used_history) used_history = .false.
267 ! Update a counter and check if the Jacobian should be deallocated
268 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
269 scf_control%outer_scf%cdft_opt_control%ijacobian(2) = scf_control%outer_scf%cdft_opt_control%ijacobian(2) + 1
270 IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) .GE. &
271 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. &
272 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) &
273 scf_env%outer_scf%deallocate_jacobian = .true.
274 END IF
275 END IF
276 ! *** add the converged wavefunction to the wavefunction history
277 IF ((ASSOCIATED(qs_env%wf_history)) .AND. &
278 ((scf_control%density_guess .NE. history_guess) .OR. &
279 (.NOT. first_step_flag))) THEN
280 IF (.NOT. dft_control%qs_control%cdft) THEN
281 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
282 ELSE
283 IF (dft_control%qs_control%cdft_control%should_purge) THEN
284 CALL wfi_purge_history(qs_env)
285 CALL outer_loop_purge_history(qs_env)
286 dft_control%qs_control%cdft_control%should_purge = .false.
287 ELSE
288 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
289 END IF
290 END IF
291 ELSE IF ((scf_control%density_guess .EQ. history_guess) .AND. &
292 (first_step_flag)) THEN
293 scf_control%max_scf = max_scf_tmp
294 scf_control%outer_scf%have_scf = outer_scf_loop
295 first_step_flag = .false.
296 END IF
297
298 ! *** compute properties that depend on the converged wavefunction
299 IF (.NOT. (should_stop)) CALL qs_scf_compute_properties(qs_env)
300
301 ! *** SMEAGOL interface ***
302 IF (.NOT. (should_stop)) THEN
303 ! compute properties that depend on the converged wavefunction ..
304 CALL run_smeagol_emtrans(qs_env, last=.true., iter=0)
305 ! .. or save matrices related to bulk leads
306 CALL run_smeagol_bulktrans(qs_env)
307 END IF
308
309 ! *** cleanup
310 CALL scf_env_cleanup(scf_env)
311 IF (dft_control%qs_control%cdft) &
312 CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
313
314 IF (PRESENT(has_converged)) THEN
315 has_converged = converged
316 END IF
317 IF (PRESENT(total_scf_steps)) THEN
318 total_scf_steps = tsteps
319 END IF
320
321 END IF
322
323 END SUBROUTINE scf
324
325! **************************************************************************************************
326!> \brief perform an scf loop
327!> \param scf_env the scf_env where to perform the scf procedure
328!> \param scf_control ...
329!> \param qs_env the qs_env, the scf_env lives in
330!> \param converged will be true / false if converged is reached
331!> \param should_stop ...
332!> \param total_scf_steps ...
333!> \par History
334!> long history, see cvs and qs_scf module history
335!> 02.2003 introduced scf_env [fawzi]
336!> 09.2005 Frozen density approximation [TdK]
337!> 06.2007 Check for SCF iteration count early [jgh]
338!> 10.2019 switch_surf_dip [SGh]
339!> \author Matthias Krack
340!> \note
341! **************************************************************************************************
342 SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
343
344 TYPE(qs_scf_env_type), POINTER :: scf_env
345 TYPE(scf_control_type), POINTER :: scf_control
346 TYPE(qs_environment_type), POINTER :: qs_env
347 LOGICAL, INTENT(OUT) :: converged, should_stop
348 INTEGER, INTENT(OUT) :: total_scf_steps
349
350 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_env_do_scf'
351
352 CHARACTER(LEN=default_string_length) :: description, name
353 INTEGER :: ext_master_id, handle, handle2, i_tmp, &
354 ic, ispin, iter_count, output_unit, &
355 scf_energy_message_tag, total_steps
356 LOGICAL :: diis_step, do_kpoints, energy_only, exit_inner_loop, exit_outer_loop, &
357 inner_loop_converged, just_energy, outer_loop_converged
358 REAL(kind=dp) :: t1, t2
359 REAL(kind=dp), DIMENSION(3) :: res_val_3
360 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
361 TYPE(cp_logger_type), POINTER :: logger
362 TYPE(cp_result_type), POINTER :: results
363 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
364 TYPE(dft_control_type), POINTER :: dft_control
365 TYPE(energy_correction_type), POINTER :: ec_env
366 TYPE(kpoint_type), POINTER :: kpoints
367 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
368 TYPE(mp_comm_type) :: external_comm
369 TYPE(mp_para_env_type), POINTER :: para_env
370 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
371 TYPE(pw_env_type), POINTER :: pw_env
372 TYPE(qs_charges_type), POINTER :: qs_charges
373 TYPE(qs_energy_type), POINTER :: energy
374 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
375 TYPE(qs_ks_env_type), POINTER :: ks_env
376 TYPE(qs_rho_type), POINTER :: rho
377 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
378
379 CALL timeset(routinen, handle)
380
381 NULLIFY (dft_control, rho, energy, &
382 logger, qs_charges, ks_env, mos, atomic_kind_set, qs_kind_set, &
383 particle_set, dft_section, input, &
384 scf_section, para_env, results, kpoints, pw_env, rho_ao_kp, mos_last_converged)
385
386 cpassert(ASSOCIATED(scf_env))
387 cpassert(ASSOCIATED(qs_env))
388
389 logger => cp_get_default_logger()
390 t1 = m_walltime()
391
392 CALL get_qs_env(qs_env=qs_env, &
393 energy=energy, &
394 particle_set=particle_set, &
395 qs_charges=qs_charges, &
396 ks_env=ks_env, &
397 atomic_kind_set=atomic_kind_set, &
398 qs_kind_set=qs_kind_set, &
399 rho=rho, &
400 mos=mos, &
401 input=input, &
402 dft_control=dft_control, &
403 do_kpoints=do_kpoints, &
404 kpoints=kpoints, &
405 results=results, &
406 pw_env=pw_env, &
407 para_env=para_env)
408
409 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
410
411 dft_section => section_vals_get_subs_vals(input, "DFT")
412 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
413
414 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
415 extension=".scfLog")
416
417 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
418 "SCF WAVEFUNCTION OPTIMIZATION"
419
420! when switch_surf_dip is switched on, indicate storing mos from the last converged step
421 IF (dft_control%switch_surf_dip) THEN
422 CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
423 DO ispin = 1, dft_control%nspins
424 CALL reassign_allocated_mos(mos(ispin), mos_last_converged(ispin))
425 END DO
426 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
427 "COPIED mos_last_converged ---> mos"
428 END IF
429
430 IF ((output_unit > 0) .AND. (.NOT. scf_control%use_ot)) THEN
431 WRITE (unit=output_unit, &
432 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
433 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
434 repeat("-", 78)
435 END IF
436 CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
437
438 ! check for external communicator and if the intermediate energy should be sent
439 res_val_3(:) = -1.0_dp
440 description = "[EXT_SCF_ENER_COMM]"
441 IF (test_for_result(results, description=description)) THEN
442 CALL get_results(results, description=description, &
443 values=res_val_3, n_entries=i_tmp)
444 cpassert(i_tmp .EQ. 3)
445 IF (all(res_val_3(:) .LE. 0.0)) &
446 CALL cp_abort(__location__, &
447 " Trying to access result ("//trim(description)// &
448 ") which is not correctly stored.")
449 CALL external_comm%set_handle(nint(res_val_3(1)))
450 END IF
451 ext_master_id = nint(res_val_3(2))
452 scf_energy_message_tag = nint(res_val_3(3))
453
454 ! *** outer loop of the scf, can treat other variables,
455 ! *** such as lagrangian multipliers
456 scf_env%outer_scf%iter_count = 0
457 iter_count = 0
458 total_steps = 0
459 energy%tot_old = 0.0_dp
460
461 scf_outer_loop: DO
462
463 CALL init_scf_loop(scf_env=scf_env, qs_env=qs_env, &
464 scf_section=scf_section)
465
466 CALL qs_scf_set_loop_flags(scf_env, diis_step, &
467 energy_only, just_energy, exit_inner_loop)
468
469! decide whether to switch off dipole correction for convergence purposes
470 dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
471 IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. &
472 (scf_env%outer_scf%iter_count > floor(scf_control%outer_scf%max_scf/2.0_dp))) THEN
473 IF (dft_control%switch_surf_dip) THEN
474 dft_control%surf_dip_correct_switch = .false.
475 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
476 "SURFACE DIPOLE CORRECTION switched off"
477 END IF
478 END IF
479 scf_loop: DO
480
481 CALL timeset(routinen//"_inner_loop", handle2)
482
483 scf_env%iter_count = scf_env%iter_count + 1
484 iter_count = iter_count + 1
485 CALL cp_iterate(logger%iter_info, last=.false., iter_nr=iter_count)
486
487 IF (output_unit > 0) CALL m_flush(output_unit)
488
489 total_steps = total_steps + 1
490 just_energy = energy_only
491
492 CALL qs_ks_update_qs_env(qs_env, just_energy=just_energy, &
493 calculate_forces=.false.)
494
495 ! print 'heavy weight' or relatively expensive quantities
496 CALL qs_scf_loop_print(qs_env, scf_env, para_env)
497
498 IF (do_kpoints) THEN
499 ! kpoints
500 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
501 ELSE
502 ! Gamma points only
503 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
504 END IF
505
506 ! Print requested MO information (can be computationally expensive with OT)
507 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.false.)
508
509 CALL qs_scf_density_mixing(scf_env, rho, para_env, diis_step)
510
511 t2 = m_walltime()
512
513 CALL qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
514
515 IF (.NOT. just_energy) energy%tot_old = energy%total
516
517 ! check for external communicator and if the intermediate energy should be sent
518 IF (scf_energy_message_tag .GT. 0) THEN
519 CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag)
520 END IF
521
522 CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, exit_inner_loop, &
523 inner_loop_converged, output_unit)
524
525 ! In case we decide to exit we perform few more check to see if this one
526 ! is really the last SCF step
527 IF (exit_inner_loop) THEN
528
529 CALL qs_scf_inner_finalize(scf_env, qs_env, diis_step, output_unit)
530
531 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
532 outer_loop_converged, exit_outer_loop)
533
534 ! Let's tag the last SCF cycle so we can print informations only of the last step
535 IF (exit_outer_loop) CALL cp_iterate(logger%iter_info, last=.true., iter_nr=iter_count)
536
537 END IF
538
539 IF (do_kpoints) THEN
540 CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
541 ELSE
542 ! Write Wavefunction restart file
543 CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
544 END IF
545
546 ! Exit if we have finished with the SCF inner loop
547 IF (exit_inner_loop) THEN
548 CALL timestop(handle2)
549 EXIT scf_loop
550 END IF
551
552 IF (.NOT. btest(cp_print_key_should_output(logger%iter_info, &
553 scf_section, "PRINT%ITERATION_INFO/TIME_CUMUL"), cp_p_file)) &
554 t1 = m_walltime()
555
556 ! mixing methods have the new density matrix in p_mix_new
557 IF (scf_env%mixing_method > 0) THEN
558 DO ic = 1, SIZE(rho_ao_kp, 2)
559 DO ispin = 1, dft_control%nspins
560 CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
561 CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
562 END DO
563 END DO
564 END IF
565
566 CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, &
567 mix_rho=scf_env%mixing_method >= gspace_mixing_nr)
568
569 CALL timestop(handle2)
570
571 END DO scf_loop
572
573 IF (.NOT. scf_control%outer_scf%have_scf) EXIT scf_outer_loop
574
575 ! In case we use the OUTER SCF loop let's print some info..
576 CALL qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
577 energy, total_steps, should_stop, outer_loop_converged)
578
579! save mos to converged mos if outer_loop_converged and surf_dip_correct_switch is true
580 IF (exit_outer_loop) THEN
581 IF ((dft_control%switch_surf_dip) .AND. (outer_loop_converged) .AND. &
582 (dft_control%surf_dip_correct_switch)) THEN
583 DO ispin = 1, dft_control%nspins
584 CALL reassign_allocated_mos(mos_last_converged(ispin), mos(ispin))
585 END DO
586 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
587 "COPIED mos ---> mos_last_converged"
588 END IF
589 END IF
590
591 IF (exit_outer_loop) EXIT scf_outer_loop
592
593 !
594 CALL outer_loop_optimize(scf_env, scf_control)
595 CALL outer_loop_update_qs_env(qs_env, scf_env)
596 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
597
598 END DO scf_outer_loop
599
600 converged = inner_loop_converged .AND. outer_loop_converged
601 total_scf_steps = total_steps
602
603 IF (dft_control%qs_control%cdft) &
604 dft_control%qs_control%cdft_control%total_steps = &
605 dft_control%qs_control%cdft_control%total_steps + total_steps
606
607 IF (.NOT. converged) THEN
608 IF (scf_control%ignore_convergence_failure .OR. should_stop) THEN
609 CALL cp_warn(__location__, "SCF run NOT converged")
610 ELSE
611 CALL cp_abort(__location__, &
612 "SCF run NOT converged. To continue the calculation "// &
613 "regardless, please set the keyword IGNORE_CONVERGENCE_FAILURE.")
614 END IF
615 END IF
616
617 ! Skip Harris functional calculation if ground-state is NOT converged
618 IF (qs_env%energy_correction) THEN
619 CALL get_qs_env(qs_env, ec_env=ec_env)
620 ec_env%do_skip = .false.
621 IF (ec_env%skip_ec .AND. .NOT. converged) ec_env%do_skip = .true.
622 END IF
623
624 ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr
625 DO ispin = 1, SIZE(mos) !fm -> dbcsr
626 IF (mos(ispin)%use_mo_coeff_b) THEN !fm->dbcsr
627 IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) & !fm->dbcsr
628 cpabort("mo_coeff_b is not allocated") !fm->dbcsr
629 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, & !fm->dbcsr
630 mos(ispin)%mo_coeff) !fm -> dbcsr
631 END IF !fm->dbcsr
632 END DO !fm -> dbcsr
633
634 CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
635 CALL timestop(handle)
636
637 END SUBROUTINE scf_env_do_scf
638
639! **************************************************************************************************
640!> \brief inits those objects needed if you want to restart the scf with, say
641!> only a new initial guess, or different density functional or ...
642!> this will happen just before the scf loop starts
643!> \param scf_env ...
644!> \param qs_env ...
645!> \param scf_section ...
646!> \par History
647!> 03.2006 created [Joost VandeVondele]
648! **************************************************************************************************
649 SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
650
651 TYPE(qs_scf_env_type), POINTER :: scf_env
652 TYPE(qs_environment_type), POINTER :: qs_env
653 TYPE(section_vals_type), POINTER :: scf_section
654
655 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_scf_loop'
656
657 INTEGER :: handle, ispin, nmo, number_of_ot_envs
658 LOGICAL :: do_kpoints, do_rotation, &
659 has_unit_metric, is_full_all
660 TYPE(cp_fm_type), POINTER :: mo_coeff
661 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
662 TYPE(dbcsr_type), POINTER :: orthogonality_metric
663 TYPE(dft_control_type), POINTER :: dft_control
664 TYPE(kpoint_type), POINTER :: kpoints
665 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
666 TYPE(scf_control_type), POINTER :: scf_control
667
668 CALL timeset(routinen, handle)
669
670 NULLIFY (scf_control, matrix_s, matrix_ks, dft_control, mos, mo_coeff, kpoints)
671
672 cpassert(ASSOCIATED(scf_env))
673 cpassert(ASSOCIATED(qs_env))
674
675 CALL get_qs_env(qs_env=qs_env, &
676 scf_control=scf_control, &
677 dft_control=dft_control, &
678 do_kpoints=do_kpoints, &
679 kpoints=kpoints, &
680 mos=mos)
681
682 ! if using mo_coeff_b then copy to fm
683 DO ispin = 1, SIZE(mos) !fm->dbcsr
684 IF (mos(1)%use_mo_coeff_b) THEN !fm->dbcsr
685 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) !fm->dbcsr
686 END IF !fm->dbcsr
687 END DO !fm->dbcsr
688
689 ! this just guarantees that all mo_occupations match the eigenvalues, if smear
690 DO ispin = 1, dft_control%nspins
691 ! do not reset mo_occupations if the maximum overlap method is in use
692 IF (.NOT. scf_control%diagonalization%mom) &
693 CALL set_mo_occupation(mo_set=mos(ispin), &
694 smear=scf_control%smear)
695 END DO
696
697 SELECT CASE (scf_env%method)
698 CASE DEFAULT
699
700 cpabort("unknown scf method method:"//cp_to_string(scf_env%method))
701
702 CASE (filter_matrix_diag_method_nr)
703
704 IF (.NOT. scf_env%skip_diis) THEN
705 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
706 ALLOCATE (scf_env%scf_diis_buffer)
707 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
708 END IF
709 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
710 END IF
711
712 CASE (general_diag_method_nr, special_diag_method_nr, block_krylov_diag_method_nr, smeagol_method_nr)
713 IF (.NOT. scf_env%skip_diis) THEN
714 IF (do_kpoints) THEN
715 IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
716 ALLOCATE (kpoints%scf_diis_buffer)
717 CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
718 END IF
719 CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
720 ELSE
721 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
722 ALLOCATE (scf_env%scf_diis_buffer)
723 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
724 END IF
725 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
726 END IF
727 END IF
728
729 CASE (ot_diag_method_nr)
730 CALL get_qs_env(qs_env, matrix_ks=matrix_ks, matrix_s=matrix_s)
731
732 IF (.NOT. scf_env%skip_diis) THEN
733 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
734 ALLOCATE (scf_env%scf_diis_buffer)
735 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
736 END IF
737 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
738 END IF
739
740 ! disable DFTB and SE for now
741 IF (dft_control%qs_control%dftb .OR. &
742 dft_control%qs_control%xtb .OR. &
743 dft_control%qs_control%semi_empirical) THEN
744 cpabort("DFTB and SE not available with OT/DIAG")
745 END IF
746
747 ! if an old preconditioner is still around (i.e. outer SCF is active),
748 ! remove it if this could be worthwhile
749 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
750 scf_control%diagonalization%ot_settings%preconditioner_type, &
751 dft_control%nspins)
752
753 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
754 scf_control%diagonalization%ot_settings%preconditioner_type, &
755 scf_control%diagonalization%ot_settings%precond_solver_type, &
756 scf_control%diagonalization%ot_settings%energy_gap, dft_control%nspins)
757
758 CASE (block_davidson_diag_method_nr)
759 ! Preconditioner initialized within the loop, when required
760 CASE (ot_method_nr)
761 CALL get_qs_env(qs_env, &
762 has_unit_metric=has_unit_metric, &
763 matrix_s=matrix_s, &
764 matrix_ks=matrix_ks)
765
766 ! reortho the wavefunctions if we are having an outer scf and
767 ! this is not the first iteration
768 ! this is useful to avoid the build-up of numerical noise
769 ! however, we can not play this trick if restricted (don't mix non-equivalent orbs)
770 IF (scf_control%do_outer_scf_reortho) THEN
771 IF (scf_control%outer_scf%have_scf .AND. .NOT. dft_control%restricted) THEN
772 IF (scf_env%outer_scf%iter_count > 0) THEN
773 DO ispin = 1, dft_control%nspins
774 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
775 IF (has_unit_metric) THEN
776 CALL make_basis_simple(mo_coeff, nmo)
777 ELSE
778 CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
779 END IF
780 END DO
781 END IF
782 END IF
783 ELSE
784 ! dont need any dirty trick for the numerically stable irac algorithm.
785 END IF
786
787 IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
788
789 ! restricted calculations require just one set of OT orbitals
790 number_of_ot_envs = dft_control%nspins
791 IF (dft_control%restricted) number_of_ot_envs = 1
792
793 ALLOCATE (scf_env%qs_ot_env(number_of_ot_envs))
794
795 ! XXX Joost XXX should disentangle reading input from this part
796 CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section)
797
798 ! keep a note that we are restricted
799 IF (dft_control%restricted) THEN
800 scf_env%qs_ot_env(1)%restricted = .true.
801 ! requires rotation
802 IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) &
803 CALL cp_abort(__location__, &
804 "Restricted calculation with OT requires orbital rotation. Please "// &
805 "activate the OT%ROTATION keyword!")
806 ELSE
807 scf_env%qs_ot_env(:)%restricted = .false.
808 END IF
809
810 ! this will rotate the MOs to be eigen states, which is not compatible with rotation
811 ! e.g. mo_derivs here do not yet include potentially different occupations numbers
812 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
813 ! only full all needs rotation
814 is_full_all = scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_all
815 IF (do_rotation .AND. is_full_all) &
816 cpabort('PRECONDITIONER FULL_ALL is not compatible with ROTATION.')
817
818 ! might need the KS matrix to init properly
819 CALL qs_ks_update_qs_env(qs_env, just_energy=.false., &
820 calculate_forces=.false.)
821
822 ! if an old preconditioner is still around (i.e. outer SCF is active),
823 ! remove it if this could be worthwhile
824 IF (.NOT. reuse_precond) &
825 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
826 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
827 dft_control%nspins)
828
829 !
830 ! preconditioning still needs to be done correctly with has_unit_metric
831 ! notice that a big part of the preconditioning (S^-1) is fine anyhow
832 !
833 IF (has_unit_metric) THEN
834 NULLIFY (orthogonality_metric)
835 ELSE
836 orthogonality_metric => matrix_s(1)%matrix
837 END IF
838
839 IF (.NOT. reuse_precond) &
840 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
841 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
842 scf_env%qs_ot_env(1)%settings%precond_solver_type, &
843 scf_env%qs_ot_env(1)%settings%energy_gap, dft_control%nspins, &
844 has_unit_metric=has_unit_metric, &
845 chol_type=scf_env%qs_ot_env(1)%settings%cholesky_type)
846 IF (reuse_precond) reuse_precond = .false.
847
848 CALL ot_scf_init(mo_array=mos, matrix_s=orthogonality_metric, &
849 broyden_adaptive_sigma=qs_env%broyden_adaptive_sigma, &
850 qs_ot_env=scf_env%qs_ot_env, matrix_ks=matrix_ks(1)%matrix)
851
852 SELECT CASE (scf_env%qs_ot_env(1)%settings%preconditioner_type)
853 CASE (ot_precond_none)
854 CASE (ot_precond_full_all, ot_precond_full_single_inverse)
855 DO ispin = 1, SIZE(scf_env%qs_ot_env)
856 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
857 scf_env%ot_preconditioner(ispin)%preconditioner)
858 END DO
859 CASE (ot_precond_s_inverse, ot_precond_full_single)
860 DO ispin = 1, SIZE(scf_env%qs_ot_env)
861 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
862 scf_env%ot_preconditioner(1)%preconditioner)
863 END DO
864 CASE DEFAULT
865 DO ispin = 1, SIZE(scf_env%qs_ot_env)
866 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
867 scf_env%ot_preconditioner(1)%preconditioner)
868 END DO
869 END SELECT
870 END IF
871
872 ! if we have non-uniform occupations we should be using rotation
873 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
874 DO ispin = 1, SIZE(mos)
875 IF (.NOT. mos(ispin)%uniform_occupation) THEN
876 cpassert(do_rotation)
877 END IF
878 END DO
879 END SELECT
880
881 ! another safety check
882 IF (dft_control%low_spin_roks) THEN
883 cpassert(scf_env%method == ot_method_nr)
884 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
885 cpassert(do_rotation)
886 END IF
887
888 CALL timestop(handle)
889
890 END SUBROUTINE init_scf_loop
891
892! **************************************************************************************************
893!> \brief perform cleanup operations (like releasing temporary storage)
894!> at the end of the scf
895!> \param scf_env ...
896!> \par History
897!> 02.2003 created [fawzi]
898!> \author fawzi
899! **************************************************************************************************
900 SUBROUTINE scf_env_cleanup(scf_env)
901 TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
902
903 CHARACTER(len=*), PARAMETER :: routinen = 'scf_env_cleanup'
904
905 INTEGER :: handle
906
907 CALL timeset(routinen, handle)
908
909 ! Release SCF work storage
910 CALL cp_fm_release(scf_env%scf_work1)
911
912 IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
913 CALL cp_fm_release(scf_env%scf_work1_red)
914 END IF
915 IF (ASSOCIATED(scf_env%scf_work2)) THEN
916 CALL cp_fm_release(scf_env%scf_work2)
917 DEALLOCATE (scf_env%scf_work2)
918 NULLIFY (scf_env%scf_work2)
919 END IF
920 IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
921 CALL cp_fm_release(scf_env%scf_work2_red)
922 DEALLOCATE (scf_env%scf_work2_red)
923 NULLIFY (scf_env%scf_work2_red)
924 END IF
925 IF (ASSOCIATED(scf_env%ortho)) THEN
926 CALL cp_fm_release(scf_env%ortho)
927 DEALLOCATE (scf_env%ortho)
928 NULLIFY (scf_env%ortho)
929 END IF
930 IF (ASSOCIATED(scf_env%ortho_red)) THEN
931 CALL cp_fm_release(scf_env%ortho_red)
932 DEALLOCATE (scf_env%ortho_red)
933 NULLIFY (scf_env%ortho_red)
934 END IF
935 IF (ASSOCIATED(scf_env%ortho_m1)) THEN
936 CALL cp_fm_release(scf_env%ortho_m1)
937 DEALLOCATE (scf_env%ortho_m1)
938 NULLIFY (scf_env%ortho_m1)
939 END IF
940 IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
941 CALL cp_fm_release(scf_env%ortho_m1_red)
942 DEALLOCATE (scf_env%ortho_m1_red)
943 NULLIFY (scf_env%ortho_m1_red)
944 END IF
945
946 IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
947 CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
948 END IF
949 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
950 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
951 END IF
952 IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
953 CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
954 END IF
955
956 IF (ASSOCIATED(scf_env%p_mix_new)) THEN
957 CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
958 END IF
959
960 IF (ASSOCIATED(scf_env%p_delta)) THEN
961 CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
962 END IF
963
964 ! Method dependent cleanup
965 SELECT CASE (scf_env%method)
966 CASE (ot_method_nr)
967 !
968 CASE (ot_diag_method_nr)
969 !
970 CASE (general_diag_method_nr)
971 !
972 CASE (special_diag_method_nr)
973 !
974 CASE (block_krylov_diag_method_nr)
975 CASE (block_davidson_diag_method_nr)
976 CALL block_davidson_deallocate(scf_env%block_davidson_env)
977 CASE (filter_matrix_diag_method_nr)
978 !
979 CASE (smeagol_method_nr)
980 !
981 CASE DEFAULT
982 cpabort("unknown scf method method:"//cp_to_string(scf_env%method))
983 END SELECT
984
985 IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
986 DEALLOCATE (scf_env%outer_scf%variables)
987 END IF
988 IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
989 DEALLOCATE (scf_env%outer_scf%count)
990 END IF
991 IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
992 DEALLOCATE (scf_env%outer_scf%gradient)
993 END IF
994 IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
995 DEALLOCATE (scf_env%outer_scf%energy)
996 END IF
997 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
998 scf_env%outer_scf%deallocate_jacobian) THEN
999 DEALLOCATE (scf_env%outer_scf%inv_jacobian)
1000 END IF
1001
1002 CALL timestop(handle)
1003
1004 END SUBROUTINE scf_env_cleanup
1005
1006! **************************************************************************************************
1007!> \brief perform a CDFT scf procedure in the given qs_env
1008!> \param qs_env the qs_environment where to perform the scf procedure
1009!> \param should_stop flag determining if calculation should stop
1010!> \par History
1011!> 12.2015 Created
1012!> \author Nico Holmberg
1013! **************************************************************************************************
1014 SUBROUTINE cdft_scf(qs_env, should_stop)
1015 TYPE(qs_environment_type), POINTER :: qs_env
1016 LOGICAL, INTENT(OUT) :: should_stop
1017
1018 CHARACTER(len=*), PARAMETER :: routinen = 'cdft_scf'
1019
1020 INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
1021 output_unit, tsteps
1022 LOGICAL :: cdft_loop_converged, converged, &
1023 exit_cdft_loop, first_iteration, &
1024 my_uocc, uniform_occupation
1025 REAL(kind=dp), DIMENSION(:), POINTER :: mo_occupations
1026 TYPE(cdft_control_type), POINTER :: cdft_control
1027 TYPE(cp_logger_type), POINTER :: logger
1028 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
1029 TYPE(dft_control_type), POINTER :: dft_control
1030 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1031 TYPE(pw_env_type), POINTER :: pw_env
1032 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1033 TYPE(qs_energy_type), POINTER :: energy
1034 TYPE(qs_ks_env_type), POINTER :: ks_env
1035 TYPE(qs_rho_type), POINTER :: rho
1036 TYPE(qs_scf_env_type), POINTER :: scf_env
1037 TYPE(scf_control_type), POINTER :: scf_control
1038 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
1039
1040 NULLIFY (scf_env, ks_env, energy, rho, matrix_s, rho_ao, cdft_control, logger, &
1041 dft_control, pw_env, auxbas_pw_pool, energy, ks_env, scf_env, dft_section, &
1042 input, scf_section, scf_control, mos, mo_occupations)
1043 logger => cp_get_default_logger()
1044
1045 cpassert(ASSOCIATED(qs_env))
1046 CALL get_qs_env(qs_env, scf_env=scf_env, energy=energy, &
1047 dft_control=dft_control, scf_control=scf_control, &
1048 ks_env=ks_env, input=input)
1049
1050 CALL timeset(routinen//"_loop", handle)
1051 dft_section => section_vals_get_subs_vals(input, "DFT")
1052 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
1053 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1054 extension=".scfLog")
1055 first_iteration = .true.
1056
1057 cdft_control => dft_control%qs_control%cdft_control
1058
1059 scf_env%outer_scf%iter_count = 0
1060 cdft_control%total_steps = 0
1061
1062 ! Write some info about the CDFT calculation
1063 IF (output_unit > 0) THEN
1064 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1065 "CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION"
1066 CALL qs_scf_cdft_initial_info(output_unit, cdft_control)
1067 END IF
1068 IF (cdft_control%reuse_precond) THEN
1069 reuse_precond = .false.
1070 cdft_control%nreused = 0
1071 END IF
1072 cdft_outer_loop: DO
1073 ! Change outer_scf settings to OT settings
1074 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1075 ! Solve electronic structure with fixed value of constraint
1076 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1077 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1078 ! Decide whether to reuse the preconditioner on the next iteration
1079 IF (cdft_control%reuse_precond) THEN
1080 ! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
1081 ! usually this means that the electronic structure has already converged to the correct state
1082 ! but the constraint optimizer keeps jumping over the optimal solution
1083 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count == 1 &
1084 .AND. cdft_control%total_steps /= 1) &
1085 cdft_control%nreused = cdft_control%nreused - 1
1086 ! SCF converged in less than precond_freq steps
1087 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count .LE. cdft_control%precond_freq .AND. &
1088 cdft_control%total_steps /= 1 .AND. cdft_control%nreused .LT. cdft_control%max_reuse) THEN
1089 reuse_precond = .true.
1090 cdft_control%nreused = cdft_control%nreused + 1
1091 ELSE
1092 reuse_precond = .false.
1093 cdft_control%nreused = 0
1094 END IF
1095 END IF
1096 ! Update history purging counters
1097 IF (first_iteration .AND. cdft_control%purge_history) THEN
1098 cdft_control%istep = cdft_control%istep + 1
1099 IF (scf_env%outer_scf%iter_count .GT. 1) THEN
1100 cdft_control%nbad_conv = cdft_control%nbad_conv + 1
1101 IF (cdft_control%nbad_conv .GE. cdft_control%purge_freq .AND. &
1102 cdft_control%istep .GE. cdft_control%purge_offset) THEN
1103 cdft_control%nbad_conv = 0
1104 cdft_control%istep = 0
1105 cdft_control%should_purge = .true.
1106 END IF
1107 END IF
1108 END IF
1109 first_iteration = .false.
1110 ! Change outer_scf settings to CDFT settings
1111 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1112 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
1113 cdft_loop_converged, exit_cdft_loop)
1114 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1115 energy, cdft_control%total_steps, &
1116 should_stop, cdft_loop_converged, cdft_loop=.true.)
1117 IF (exit_cdft_loop) EXIT cdft_outer_loop
1118 ! Check if the inverse Jacobian needs to be calculated
1119 CALL qs_calculate_inverse_jacobian(qs_env)
1120 ! Check if a line search should be performed to find an optimal step size for the optimizer
1121 CALL qs_cdft_line_search(qs_env)
1122 ! Optimize constraint
1123 CALL outer_loop_optimize(scf_env, scf_control)
1124 CALL outer_loop_update_qs_env(qs_env, scf_env)
1125 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1126 END DO cdft_outer_loop
1127
1128 cdft_control%ienergy = cdft_control%ienergy + 1
1129
1130 ! Store needed arrays for ET coupling calculation
1131 IF (cdft_control%do_et) THEN
1132 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, mos=mos)
1133 nvar = SIZE(cdft_control%target)
1134 ! Matrix representation of weight function
1135 ALLOCATE (cdft_control%wmat(nvar))
1136 DO ivar = 1, nvar
1137 CALL dbcsr_init_p(cdft_control%wmat(ivar)%matrix)
1138 CALL dbcsr_copy(cdft_control%wmat(ivar)%matrix, matrix_s(1)%matrix, &
1139 name="ET_RESTRAINT_MATRIX")
1140 CALL dbcsr_set(cdft_control%wmat(ivar)%matrix, 0.0_dp)
1141 CALL integrate_v_rspace(cdft_control%group(ivar)%weight, &
1142 hmat=cdft_control%wmat(ivar), qs_env=qs_env, &
1143 calculate_forces=.false., &
1144 gapw=dft_control%qs_control%gapw)
1145 END DO
1146 ! Overlap matrix
1147 CALL dbcsr_init_p(cdft_control%matrix_s%matrix)
1148 CALL dbcsr_copy(cdft_control%matrix_s%matrix, matrix_s(1)%matrix, &
1149 name="OVERLAP")
1150 ! Molecular orbital coefficients
1151 NULLIFY (cdft_control%mo_coeff)
1152 ALLOCATE (cdft_control%mo_coeff(dft_control%nspins))
1153 DO ispin = 1, dft_control%nspins
1154 CALL cp_fm_create(matrix=cdft_control%mo_coeff(ispin), &
1155 matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1156 name="MO_COEFF_A"//trim(adjustl(cp_to_string(ispin)))//"MATRIX")
1157 CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1158 cdft_control%mo_coeff(ispin))
1159 END DO
1160 ! Density matrix
1161 IF (cdft_control%calculate_metric) THEN
1162 CALL get_qs_env(qs_env, rho=rho)
1163 CALL qs_rho_get(rho, rho_ao=rho_ao)
1164 ALLOCATE (cdft_control%matrix_p(dft_control%nspins))
1165 DO ispin = 1, dft_control%nspins
1166 NULLIFY (cdft_control%matrix_p(ispin)%matrix)
1167 CALL dbcsr_init_p(cdft_control%matrix_p(ispin)%matrix)
1168 CALL dbcsr_copy(cdft_control%matrix_p(ispin)%matrix, rho_ao(ispin)%matrix, &
1169 name="DENSITY MATRIX")
1170 END DO
1171 END IF
1172 ! Copy occupation numbers if non-uniform occupation
1173 uniform_occupation = .true.
1174 DO ispin = 1, dft_control%nspins
1175 CALL get_mo_set(mo_set=mos(ispin), uniform_occupation=my_uocc)
1176 uniform_occupation = uniform_occupation .AND. my_uocc
1177 END DO
1178 IF (.NOT. uniform_occupation) THEN
1179 ALLOCATE (cdft_control%occupations(dft_control%nspins))
1180 DO ispin = 1, dft_control%nspins
1181 CALL get_mo_set(mo_set=mos(ispin), &
1182 nmo=nmo, &
1183 occupation_numbers=mo_occupations)
1184 ALLOCATE (cdft_control%occupations(ispin)%array(nmo))
1185 cdft_control%occupations(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1186 END DO
1187 END IF
1188 END IF
1189
1190 ! Deallocate constraint storage if forces are not needed
1191 ! In case of a simulation with multiple force_evals,
1192 ! deallocate only if weight function should not be copied to different force_evals
1193 IF (.NOT. (cdft_control%save_pot .OR. cdft_control%transfer_pot)) THEN
1194 CALL get_qs_env(qs_env, pw_env=pw_env)
1195 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1196 DO iatom = 1, SIZE(cdft_control%group)
1197 CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1198 DEALLOCATE (cdft_control%group(iatom)%weight)
1199 END DO
1200 IF (cdft_control%atomic_charges) THEN
1201 DO iatom = 1, cdft_control%natoms
1202 CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1203 END DO
1204 DEALLOCATE (cdft_control%charge)
1205 END IF
1206 IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1207 cdft_control%becke_control%cavity_confine) THEN
1208 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1209 CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1210 ELSE
1211 DEALLOCATE (cdft_control%becke_control%cavity_mat)
1212 END IF
1213 ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1214 IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1215 CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1216 END IF
1217 END IF
1218 IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1219 cdft_control%need_pot = .true.
1220 cdft_control%external_control = .false.
1221 END IF
1222
1223 CALL timestop(handle)
1224
1225 END SUBROUTINE cdft_scf
1226
1227! **************************************************************************************************
1228!> \brief perform cleanup operations for cdft_control
1229!> \param cdft_control container for the external CDFT SCF loop variables
1230!> \par History
1231!> 12.2015 created [Nico Holmberg]
1232!> \author Nico Holmberg
1233! **************************************************************************************************
1234 SUBROUTINE cdft_control_cleanup(cdft_control)
1235 TYPE(cdft_control_type), POINTER :: cdft_control
1236
1237 IF (ASSOCIATED(cdft_control%constraint%variables)) &
1238 DEALLOCATE (cdft_control%constraint%variables)
1239 IF (ASSOCIATED(cdft_control%constraint%count)) &
1240 DEALLOCATE (cdft_control%constraint%count)
1241 IF (ASSOCIATED(cdft_control%constraint%gradient)) &
1242 DEALLOCATE (cdft_control%constraint%gradient)
1243 IF (ASSOCIATED(cdft_control%constraint%energy)) &
1244 DEALLOCATE (cdft_control%constraint%energy)
1245 IF (ASSOCIATED(cdft_control%constraint%inv_jacobian) .AND. &
1246 cdft_control%constraint%deallocate_jacobian) &
1247 DEALLOCATE (cdft_control%constraint%inv_jacobian)
1248
1249 END SUBROUTINE cdft_control_cleanup
1250
1251! **************************************************************************************************
1252!> \brief Calculates the finite difference inverse Jacobian
1253!> \param qs_env the qs_environment_type where to compute the Jacobian
1254!> \par History
1255!> 01.2017 created [Nico Holmberg]
1256! **************************************************************************************************
1257 SUBROUTINE qs_calculate_inverse_jacobian(qs_env)
1258 TYPE(qs_environment_type), POINTER :: qs_env
1259
1260 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_calculate_inverse_jacobian'
1261
1262 CHARACTER(len=default_path_length) :: project_name
1263 INTEGER :: counter, handle, i, ispin, iter_count, &
1264 iwork, j, max_scf, nspins, nsteps, &
1265 nvar, nwork, output_unit, pwork, &
1266 tsteps, twork
1267 LOGICAL :: converged, explicit_jacobian, &
1268 should_build, should_stop, &
1269 use_md_history
1270 REAL(kind=dp) :: inv_error, step_size
1271 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1272 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
1273 REAL(kind=dp), DIMENSION(:), POINTER :: energy
1274 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1275 TYPE(cdft_control_type), POINTER :: cdft_control
1276 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1277 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1278 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1279 TYPE(dft_control_type), POINTER :: dft_control
1280 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_stashed
1281 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1282 TYPE(mp_para_env_type), POINTER :: para_env
1283 TYPE(qs_energy_type), POINTER :: energy_qs
1284 TYPE(qs_ks_env_type), POINTER :: ks_env
1285 TYPE(qs_rho_type), POINTER :: rho
1286 TYPE(qs_scf_env_type), POINTER :: scf_env
1287 TYPE(scf_control_type), POINTER :: scf_control
1288
1289 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1290 ks_env, scf_env, scf_control, dft_control, cdft_control, &
1291 inv_jacobian, para_env, tmp_logger, energy_qs)
1292 logger => cp_get_default_logger()
1293
1294 cpassert(ASSOCIATED(qs_env))
1295 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1296 scf_control=scf_control, mos=mos, rho=rho, &
1297 dft_control=dft_control, &
1298 para_env=para_env, energy=energy_qs)
1299 explicit_jacobian = .false.
1300 should_build = .false.
1301 use_md_history = .false.
1302 iter_count = scf_env%outer_scf%iter_count
1303 ! Quick exit if optimizer does not require Jacobian
1304 IF (.NOT. ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) RETURN
1305 ! Check if Jacobian should be calculated and initialize
1306 CALL timeset(routinen, handle)
1307 CALL initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
1308 IF (scf_control%outer_scf%cdft_opt_control%jacobian_restart) THEN
1309 ! Restart from previously calculated inverse Jacobian
1310 should_build = .false.
1311 CALL restart_inverse_jacobian(qs_env)
1312 END IF
1313 IF (should_build) THEN
1314 scf_env%outer_scf%deallocate_jacobian = .false.
1315 ! Actually need to (re)build the Jacobian
1316 IF (explicit_jacobian) THEN
1317 ! Build Jacobian with finite differences
1318 cdft_control => dft_control%qs_control%cdft_control
1319 IF (.NOT. ASSOCIATED(cdft_control)) &
1320 CALL cp_abort(__location__, &
1321 "Optimizers that need the explicit Jacobian can"// &
1322 " only be used together with a valid CDFT constraint.")
1323 ! Redirect output from Jacobian calculation to a new file by creating a temporary logger
1324 project_name = logger%iter_info%project_name
1325 CALL create_tmp_logger(para_env, project_name, "-JacobianInfo.out", output_unit, tmp_logger)
1326 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1327 nspins = dft_control%nspins
1328 ALLOCATE (mos_stashed(nspins))
1329 DO ispin = 1, nspins
1330 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1331 END DO
1332 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1333 p_rmpv => rho_ao_kp(:, 1)
1334 ! Allocate work
1335 nvar = SIZE(scf_env%outer_scf%variables, 1)
1336 max_scf = scf_control%outer_scf%max_scf + 1
1337 ALLOCATE (gradient(nvar, max_scf))
1338 gradient = scf_env%outer_scf%gradient
1339 ALLOCATE (energy(max_scf))
1340 energy = scf_env%outer_scf%energy
1341 ALLOCATE (jacobian(nvar, nvar))
1342 jacobian = 0.0_dp
1343 nsteps = cdft_control%total_steps
1344 ! Setup finite difference scheme
1345 CALL prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
1346 twork = pwork - nwork
1347 DO i = 1, nvar
1348 jacobian(i, :) = coeff(0)*scf_env%outer_scf%gradient(i, iter_count)
1349 END DO
1350 ! Calculate the Jacobian by perturbing each Lagrangian and recalculating the energy self-consistently
1351 CALL cp_add_default_logger(tmp_logger)
1352 DO i = 1, nvar
1353 IF (output_unit > 0) THEN
1354 WRITE (output_unit, fmt="(A)") " "
1355 WRITE (output_unit, fmt="(A)") " #####################################"
1356 WRITE (output_unit, '(A,I3,A,I3,A)') &
1357 " ### Constraint ", i, " of ", nvar, " ###"
1358 WRITE (output_unit, fmt="(A)") " #####################################"
1359 END IF
1360 counter = 0
1361 DO iwork = nwork, pwork
1362 IF (iwork == 0) cycle
1363 counter = counter + 1
1364 IF (output_unit > 0) THEN
1365 WRITE (output_unit, fmt="(A)") " #####################################"
1366 WRITE (output_unit, '(A,I3,A,I3,A)') &
1367 " ### Energy evaluation ", counter, " of ", twork, " ###"
1368 WRITE (output_unit, fmt="(A)") " #####################################"
1369 END IF
1370 IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
1371 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
1372 ELSE
1373 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(i)
1374 END IF
1375 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count)
1376 scf_env%outer_scf%variables(i, iter_count + 1) = scf_env%outer_scf%variables(i, iter_count) + &
1377 step_multiplier(iwork)*step_size
1378 CALL outer_loop_update_qs_env(qs_env, scf_env)
1379 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1380 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1381 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1382 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1383 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1384 ! Update (iter_count + 1) element of gradient and print constraint info
1385 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1386 CALL outer_loop_gradient(qs_env, scf_env)
1387 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1388 energy_qs, cdft_control%total_steps, &
1389 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
1390 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1391 ! Update Jacobian
1392 DO j = 1, nvar
1393 jacobian(j, i) = jacobian(j, i) + coeff(iwork)*scf_env%outer_scf%gradient(j, iter_count + 1)
1394 END DO
1395 ! Reset everything to last converged state
1396 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1397 scf_env%outer_scf%gradient = gradient
1398 scf_env%outer_scf%energy = energy
1399 cdft_control%total_steps = nsteps
1400 DO ispin = 1, nspins
1401 CALL deallocate_mo_set(mos(ispin))
1402 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1403 CALL calculate_density_matrix(mos(ispin), &
1404 p_rmpv(ispin)%matrix)
1405 END DO
1406 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1407 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1408 END DO
1409 END DO
1410 CALL cp_rm_default_logger()
1411 CALL cp_logger_release(tmp_logger)
1412 ! Finalize and invert Jacobian
1413 DO j = 1, nvar
1414 DO i = 1, nvar
1415 jacobian(i, j) = jacobian(i, j)/dh(j)
1416 END DO
1417 END DO
1418 IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1419 ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
1420 inv_jacobian => scf_env%outer_scf%inv_jacobian
1421 CALL invert_matrix(jacobian, inv_jacobian, inv_error)
1422 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
1423 ! Release temporary storage
1424 DO ispin = 1, nspins
1425 CALL deallocate_mo_set(mos_stashed(ispin))
1426 END DO
1427 DEALLOCATE (mos_stashed, jacobian, gradient, energy, coeff, step_multiplier, dh)
1428 IF (output_unit > 0) THEN
1429 WRITE (output_unit, fmt="(/,A)") &
1430 " ================================== JACOBIAN CALCULATED =================================="
1431 CALL close_file(unit_number=output_unit)
1432 END IF
1433 ELSE
1434 ! Build a strictly diagonal Jacobian from history and invert it
1435 CALL build_diagonal_jacobian(qs_env, used_history)
1436 END IF
1437 END IF
1438 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. para_env%is_source()) THEN
1439 ! Write restart file for inverse Jacobian
1440 CALL print_inverse_jacobian(logger, scf_env%outer_scf%inv_jacobian, iter_count)
1441 END IF
1442 ! Update counter
1443 scf_control%outer_scf%cdft_opt_control%ijacobian(1) = scf_control%outer_scf%cdft_opt_control%ijacobian(1) + 1
1444 CALL timestop(handle)
1445
1446 END SUBROUTINE qs_calculate_inverse_jacobian
1447
1448! **************************************************************************************************
1449!> \brief Perform backtracking line search to find the optimal step size for the CDFT constraint
1450!> optimizer. Assumes that the CDFT gradient function is a smooth function of the constraint
1451!> variables.
1452!> \param qs_env the qs_environment_type where to perform the line search
1453!> \par History
1454!> 02.2017 created [Nico Holmberg]
1455! **************************************************************************************************
1456 SUBROUTINE qs_cdft_line_search(qs_env)
1457 TYPE(qs_environment_type), POINTER :: qs_env
1458
1459 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_cdft_line_search'
1460
1461 CHARACTER(len=default_path_length) :: project_name
1462 INTEGER :: handle, i, ispin, iter_count, &
1463 max_linesearch, max_scf, nspins, &
1464 nsteps, nvar, output_unit, tsteps
1465 LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
1466 reached_maxls, should_exit, should_stop, sign_changed
1467 LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
1468 REAL(kind=dp) :: alpha, alpha_ls, factor, norm_ls
1469 REAL(kind=dp), DIMENSION(:), POINTER :: energy
1470 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1471 REAL(kind=dp), EXTERNAL :: dnrm2
1472 TYPE(cdft_control_type), POINTER :: cdft_control
1473 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1474 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1475 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1476 TYPE(dft_control_type), POINTER :: dft_control
1477 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1478 TYPE(mp_para_env_type), POINTER :: para_env
1479 TYPE(qs_energy_type), POINTER :: energy_qs
1480 TYPE(qs_ks_env_type), POINTER :: ks_env
1481 TYPE(qs_rho_type), POINTER :: rho
1482 TYPE(qs_scf_env_type), POINTER :: scf_env
1483 TYPE(scf_control_type), POINTER :: scf_control
1484
1485 CALL timeset(routinen, handle)
1486
1487 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1488 ks_env, scf_env, scf_control, dft_control, &
1489 cdft_control, inv_jacobian, para_env, &
1490 tmp_logger, energy_qs)
1491 logger => cp_get_default_logger()
1492
1493 cpassert(ASSOCIATED(qs_env))
1494 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1495 scf_control=scf_control, mos=mos, rho=rho, &
1496 dft_control=dft_control, &
1497 para_env=para_env, energy=energy_qs)
1498 do_linesearch = .false.
1499 SELECT CASE (scf_control%outer_scf%optimizer)
1500 CASE DEFAULT
1501 do_linesearch = .false.
1502 CASE (outer_scf_optimizer_newton_ls)
1503 do_linesearch = .true.
1504 CASE (outer_scf_optimizer_broyden)
1505 SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
1506 CASE (broyden_type_1, broyden_type_2, broyden_type_1_explicit, broyden_type_2_explicit)
1507 do_linesearch = .false.
1508 CASE (broyden_type_1_ls, broyden_type_1_explicit_ls, broyden_type_2_ls, broyden_type_2_explicit_ls)
1509 cdft_control => dft_control%qs_control%cdft_control
1510 IF (.NOT. ASSOCIATED(cdft_control)) &
1511 CALL cp_abort(__location__, &
1512 "Optimizers that perform a line search can"// &
1513 " only be used together with a valid CDFT constraint")
1514 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1515 do_linesearch = .true.
1516 END SELECT
1517 END SELECT
1518 IF (do_linesearch) THEN
1519 block
1520 TYPE(mo_set_type), DIMENSION(:), ALLOCATABLE :: mos_ls, mos_stashed
1521 cdft_control => dft_control%qs_control%cdft_control
1522 IF (.NOT. ASSOCIATED(cdft_control)) &
1523 CALL cp_abort(__location__, &
1524 "Optimizers that perform a line search can"// &
1525 " only be used together with a valid CDFT constraint")
1526 cpassert(ASSOCIATED(scf_env%outer_scf%inv_jacobian))
1527 cpassert(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
1528 alpha = scf_control%outer_scf%cdft_opt_control%newton_step_save
1529 iter_count = scf_env%outer_scf%iter_count
1530 ! Redirect output from line search procedure to a new file by creating a temporary logger
1531 project_name = logger%iter_info%project_name
1532 CALL create_tmp_logger(para_env, project_name, "-LineSearch.out", output_unit, tmp_logger)
1533 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1534 nspins = dft_control%nspins
1535 ALLOCATE (mos_stashed(nspins))
1536 DO ispin = 1, nspins
1537 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1538 END DO
1539 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1540 p_rmpv => rho_ao_kp(:, 1)
1541 nsteps = cdft_control%total_steps
1542 ! Allocate work
1543 nvar = SIZE(scf_env%outer_scf%variables, 1)
1544 max_scf = scf_control%outer_scf%max_scf + 1
1545 max_linesearch = scf_control%outer_scf%cdft_opt_control%max_ls
1546 continue_ls = scf_control%outer_scf%cdft_opt_control%continue_ls
1547 factor = scf_control%outer_scf%cdft_opt_control%factor_ls
1548 continue_ls_exit = .false.
1549 found_solution = .false.
1550 ALLOCATE (gradient(nvar, max_scf))
1551 gradient = scf_env%outer_scf%gradient
1552 ALLOCATE (energy(max_scf))
1553 energy = scf_env%outer_scf%energy
1554 reached_maxls = .false.
1555 ! Broyden optimizers: perform update of inv_jacobian if necessary
1556 IF (scf_control%outer_scf%cdft_opt_control%broyden_update) THEN
1557 CALL outer_loop_optimize(scf_env, scf_control)
1558 ! Reset the variables and prevent a reupdate of inv_jacobian
1559 scf_env%outer_scf%variables(:, iter_count + 1) = 0
1560 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
1561 END IF
1562 ! Print some info
1563 IF (output_unit > 0) THEN
1564 WRITE (output_unit, fmt="(/,A)") &
1565 " ================================== LINE SEARCH STARTED =================================="
1566 WRITE (output_unit, fmt="(A,I5,A)") &
1567 " Evaluating optimal step size for optimizer using a maximum of", max_linesearch, " steps"
1568 IF (continue_ls) THEN
1569 WRITE (output_unit, fmt="(A)") &
1570 " Line search continues until best step size is found or max steps are reached"
1571 END IF
1572 WRITE (output_unit, '(/,A,F5.3)') &
1573 " Initial step size: ", alpha
1574 WRITE (output_unit, '(/,A,F5.3)') &
1575 " Step size update factor: ", factor
1576 WRITE (output_unit, '(/,A,I10,A,I10)') &
1577 " Energy evaluation: ", cdft_control%ienergy, ", CDFT SCF iteration: ", iter_count
1578 END IF
1579 ! Perform backtracking line search
1580 CALL cp_add_default_logger(tmp_logger)
1581 DO i = 1, max_linesearch
1582 IF (output_unit > 0) THEN
1583 WRITE (output_unit, fmt="(A)") " "
1584 WRITE (output_unit, fmt="(A)") " #####################################"
1585 WRITE (output_unit, '(A,I10,A)') &
1586 " ### Line search step: ", i, " ###"
1587 WRITE (output_unit, fmt="(A)") " #####################################"
1588 END IF
1589 inv_jacobian => scf_env%outer_scf%inv_jacobian
1590 ! Newton update of CDFT variables with a step size of alpha
1591 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count) - alpha* &
1592 matmul(inv_jacobian, scf_env%outer_scf%gradient(:, iter_count))
1593 ! With updated CDFT variables, perform SCF
1594 CALL outer_loop_update_qs_env(qs_env, scf_env)
1595 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1596 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1597 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1598 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1599 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1600 ! Update (iter_count + 1) element of gradient and print constraint info
1601 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1602 CALL outer_loop_gradient(qs_env, scf_env)
1603 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1604 energy_qs, cdft_control%total_steps, &
1605 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
1606 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1607 ! Store sign of initial gradient for each variable for continue_ls
1608 IF (continue_ls .AND. .NOT. ALLOCATED(positive_sign)) THEN
1609 ALLOCATE (positive_sign(nvar))
1610 DO ispin = 1, nvar
1611 positive_sign(ispin) = scf_env%outer_scf%gradient(ispin, iter_count + 1) .GE. 0.0_dp
1612 END DO
1613 END IF
1614 ! Check if the L2 norm of the gradient decreased
1615 inv_jacobian => scf_env%outer_scf%inv_jacobian
1616 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) .LT. &
1617 dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count), 1)) THEN
1618 ! Optimal step size found
1619 IF (.NOT. continue_ls) THEN
1620 should_exit = .true.
1621 ELSE
1622 ! But line search continues for at least one more iteration in an attempt to find a better solution
1623 ! if max number of steps is not exceeded
1624 IF (found_solution) THEN
1625 ! Check if the norm also decreased w.r.t. to previously found solution
1626 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) .GT. norm_ls) THEN
1627 ! Norm increased => accept previous solution and exit
1628 continue_ls_exit = .true.
1629 END IF
1630 END IF
1631 ! Store current state and the value of alpha
1632 IF (.NOT. continue_ls_exit) THEN
1633 should_exit = .false.
1634 alpha_ls = alpha
1635 found_solution = .true.
1636 norm_ls = dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1)
1637 ! Check if the sign of the gradient has changed for all variables (w.r.t initial gradient)
1638 ! In this case we should exit because further line search steps will just increase the norm
1639 sign_changed = .true.
1640 DO ispin = 1, nvar
1641 sign_changed = sign_changed .AND. (positive_sign(ispin) .NEQV. &
1642 scf_env%outer_scf%gradient(ispin, iter_count + 1) .GE. 0.0_dp)
1643 END DO
1644 IF (.NOT. ALLOCATED(mos_ls)) THEN
1645 ALLOCATE (mos_ls(nspins))
1646 ELSE
1647 DO ispin = 1, nspins
1648 CALL deallocate_mo_set(mos_ls(ispin))
1649 END DO
1650 END IF
1651 DO ispin = 1, nspins
1652 CALL duplicate_mo_set(mos_ls(ispin), mos(ispin))
1653 END DO
1654 alpha = alpha*factor
1655 ! Exit on last iteration
1656 IF (i == max_linesearch) continue_ls_exit = .true.
1657 ! Exit if constraint target is satisfied to requested tolerance
1658 IF (sqrt(maxval(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count + 1)**2)) .LT. &
1659 scf_control%outer_scf%eps_scf) &
1660 continue_ls_exit = .true.
1661 ! Exit if line search jumped over the optimal step length
1662 IF (sign_changed) continue_ls_exit = .true.
1663 END IF
1664 END IF
1665 ELSE
1666 ! Gradient increased => alpha is too large (if the gradient function is smooth)
1667 should_exit = .false.
1668 ! Update alpha using Armijo's scheme
1669 alpha = alpha*factor
1670 END IF
1671 IF (continue_ls_exit) THEN
1672 ! Continuation of line search did not yield a better alpha, use previously located solution and exit
1673 alpha = alpha_ls
1674 DO ispin = 1, nspins
1675 CALL deallocate_mo_set(mos(ispin))
1676 CALL duplicate_mo_set(mos(ispin), mos_ls(ispin))
1677 CALL calculate_density_matrix(mos(ispin), &
1678 p_rmpv(ispin)%matrix)
1679 CALL deallocate_mo_set(mos_ls(ispin))
1680 END DO
1681 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1682 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1683 DEALLOCATE (mos_ls)
1684 should_exit = .true.
1685 END IF
1686 ! Reached max steps and SCF converged: continue with last iterated step size
1687 IF (.NOT. should_exit .AND. &
1688 (i == max_linesearch .AND. converged .AND. .NOT. found_solution)) THEN
1689 should_exit = .true.
1690 reached_maxls = .true.
1691 alpha = alpha*(1.0_dp/factor)
1692 END IF
1693 ! Reset outer SCF environment to last converged state
1694 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1695 scf_env%outer_scf%gradient = gradient
1696 scf_env%outer_scf%energy = energy
1697 ! Exit line search if a suitable step size was found
1698 IF (should_exit) EXIT
1699 ! Reset the electronic structure
1700 cdft_control%total_steps = nsteps
1701 DO ispin = 1, nspins
1702 CALL deallocate_mo_set(mos(ispin))
1703 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1704 CALL calculate_density_matrix(mos(ispin), &
1705 p_rmpv(ispin)%matrix)
1706 END DO
1707 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1708 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1709 END DO
1710 scf_control%outer_scf%cdft_opt_control%newton_step = alpha
1711 IF (.NOT. should_exit) THEN
1712 CALL cp_warn(__location__, &
1713 "Line search did not converge. CDFT SCF proceeds with fixed step size.")
1714 scf_control%outer_scf%cdft_opt_control%newton_step = scf_control%outer_scf%cdft_opt_control%newton_step_save
1715 END IF
1716 IF (reached_maxls) &
1717 CALL cp_warn(__location__, &
1718 "Line search did not converge. CDFT SCF proceeds with lasted iterated step size.")
1719 CALL cp_rm_default_logger()
1720 CALL cp_logger_release(tmp_logger)
1721 ! Release temporary storage
1722 DO ispin = 1, nspins
1723 CALL deallocate_mo_set(mos_stashed(ispin))
1724 END DO
1725 DEALLOCATE (mos_stashed, gradient, energy)
1726 IF (ALLOCATED(positive_sign)) DEALLOCATE (positive_sign)
1727 IF (output_unit > 0) THEN
1728 WRITE (output_unit, fmt="(/,A)") &
1729 " ================================== LINE SEARCH COMPLETE =================================="
1730 CALL close_file(unit_number=output_unit)
1731 END IF
1732 END block
1733 END IF
1734
1735 CALL timestop(handle)
1736
1737 END SUBROUTINE qs_cdft_line_search
1738
1739END MODULE qs_scf
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
cp_result_methods::get_results
Definition cp_result_methods.F:43
mathlib::invert_matrix
Definition mathlib.F:70
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:43
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:233
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:794
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:119
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_rm_default_logger
subroutine, public cp_rm_default_logger()
the cousin of cp_add_default_logger, decrements the stack, so that the default logger is what it has ...
Definition cp_log_handling.F:213
cp_log_handling::cp_logger_release
subroutine, public cp_logger_release(logger)
releases this logger
Definition cp_log_handling.F:423
cp_log_handling::cp_add_default_logger
subroutine, public cp_add_default_logger(logger)
adds a default logger. MUST be called before logging occours
Definition cp_log_handling.F:188
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_iterate
subroutine, public cp_iterate(iteration_info, last, iter_nr, increment, iter_nr_out)
adds one to the actual iteration
Definition cp_output_handling.F:574
cp_output_handling::cp_rm_iter_level
subroutine, public cp_rm_iter_level(iteration_info, level_name, n_rlevel_att)
Removes an iteration level.
Definition cp_output_handling.F:705
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_output_handling::cp_add_iter_level
subroutine, public cp_add_iter_level(iteration_info, level_name, n_rlevel_new)
Adds an iteration level.
Definition cp_output_handling.F:662
cp_result_methods
set of type/routines to handle the storage of results in force_envs
Definition cp_result_methods.F:17
cp_result_methods::test_for_result
logical function, public test_for_result(results, description)
test for a certain result in the result_list
Definition cp_result_methods.F:127
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.F:18
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::broyden_type_2_explicit_ls
integer, parameter, public broyden_type_2_explicit_ls
Definition input_constants.F:743
input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:743
input_constants::broyden_type_2_ls
integer, parameter, public broyden_type_2_ls
Definition input_constants.F:743
input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:743
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:733
input_constants::broyden_type_1_explicit_ls
integer, parameter, public broyden_type_1_explicit_ls
Definition input_constants.F:743
input_constants::broyden_type_2_explicit
integer, parameter, public broyden_type_2_explicit
Definition input_constants.F:743
input_constants::history_guess
integer, parameter, public history_guess
Definition input_constants.F:201
input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:743
input_constants::cdft2ot
integer, parameter, public cdft2ot
Definition input_constants.F:768
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:724
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:514
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:724
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:514
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:514
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:733
input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:743
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:514
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:514
input_constants::ot2cdft
integer, parameter, public ot2cdft
Definition input_constants.F:768
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
kpoint_io
Restart file for k point calculations.
Definition kpoint_io.F:13
kpoint_io::write_kpoints_restart
subroutine, public write_kpoints_restart(denmat, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
...
Definition kpoint_io.F:75
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:130
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:147
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
preconditioner::restart_preconditioner
subroutine, public restart_preconditioner(qs_env, preconditioner, prec_type, nspins)
Allows for a restart of the preconditioner depending on the method it purges all arrays or keeps them...
Definition preconditioner.F:244
preconditioner::prepare_preconditioner
subroutine, public prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, ot_preconditioner, prec_type, solver_type, energy_gap, nspins, has_unit_metric, convert_to_dbcsr, chol_type, full_mo_set)
...
Definition preconditioner.F:309
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
qs_block_davidson_types
module that contains the algorithms to perform an itrative diagonalization by the block-Davidson appr...
Definition qs_block_davidson_types.F:18
qs_block_davidson_types::block_davidson_deallocate
subroutine, public block_davidson_deallocate(bdav_env)
...
Definition qs_block_davidson_types.F:138
qs_cdft_scf_utils
Auxiliary routines for performing a constrained DFT SCF run with Quickstep.
Definition qs_cdft_scf_utils.F:14
qs_cdft_scf_utils::prepare_jacobian_stencil
subroutine, public prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
Prepares the finite difference stencil for computing the Jacobian. The constraints are re-evaluated b...
Definition qs_cdft_scf_utils.F:65
qs_cdft_scf_utils::build_diagonal_jacobian
subroutine, public build_diagonal_jacobian(qs_env, used_history)
Builds a strictly diagonal inverse Jacobian from MD/SCF history.
Definition qs_cdft_scf_utils.F:205
qs_cdft_scf_utils::print_inverse_jacobian
subroutine, public print_inverse_jacobian(logger, inv_jacobian, iter_count)
Prints the finite difference inverse Jacobian to file.
Definition qs_cdft_scf_utils.F:326
qs_cdft_scf_utils::create_tmp_logger
subroutine, public create_tmp_logger(para_env, project_name, suffix, output_unit, tmp_logger)
Creates a temporary logger for redirecting output to a new file.
Definition qs_cdft_scf_utils.F:364
qs_cdft_scf_utils::restart_inverse_jacobian
subroutine, public restart_inverse_jacobian(qs_env)
Restarts the finite difference inverse Jacobian.
Definition qs_cdft_scf_utils.F:284
qs_cdft_scf_utils::initialize_inverse_jacobian
subroutine, public initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
Checks if the inverse Jacobian should be calculated and initializes the calculation.
Definition qs_cdft_scf_utils.F:399
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.F:14
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition qs_density_mixing_types.F:45
qs_diis
Apply the direct inversion in the iterative subspace (DIIS) of Pulay in the framework of an SCF itera...
Definition qs_diis.F:21
qs_diis::qs_diis_b_clear
pure subroutine, public qs_diis_b_clear(diis_buffer)
clears the buffer
Definition qs_diis.F:519
qs_diis::qs_diis_b_create
subroutine, public qs_diis_b_create(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer.
Definition qs_diis.F:103
qs_diis::qs_diis_b_create_kp
subroutine, public qs_diis_b_create_kp(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer for k-points.
Definition qs_diis.F:867
qs_diis::qs_diis_b_clear_kp
pure subroutine, public qs_diis_b_clear_kp(diis_buffer)
clears the buffer
Definition qs_diis.F:975
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1055
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::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:1080
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:927
qs_mo_io
Definition and initialisation of the mo data type.
Definition qs_mo_io.F:21
qs_mo_io::write_mo_set_to_restart
subroutine, public write_mo_set_to_restart(mo_array, particle_set, dft_section, qs_kind_set)
...
Definition qs_mo_io.F:107
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::make_basis_simple
subroutine, public make_basis_simple(vmatrix, ncol)
given a set of vectors, return an orthogonal (C^T C == 1) set spanning the same space (notice,...
Definition qs_mo_methods.F:352
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:87
qs_mo_occupation
Set occupation of molecular orbitals.
Definition qs_mo_occupation.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::duplicate_mo_set
subroutine, public duplicate_mo_set(mo_set_new, mo_set_old)
allocate a new mo_set, and copy the old data
Definition qs_mo_types.F:149
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:352
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_mo_types::reassign_allocated_mos
subroutine, public reassign_allocated_mos(mo_set_new, mo_set_old)
reassign an already allocated mo_set
Definition qs_mo_types.F:109
qs_ot_scf
basic functionality for using ot in the scf routines.
Definition qs_ot_scf.F:14
qs_ot_scf::ot_scf_read_input
subroutine, public ot_scf_read_input(qs_ot_env, scf_section)
...
Definition qs_ot_scf.F:71
qs_ot_scf::ot_scf_init
subroutine, public ot_scf_init(mo_array, matrix_s, qs_ot_env, matrix_ks, broyden_adaptive_sigma)
...
Definition qs_ot_scf.F:355
qs_ot
orbital transformations
Definition qs_ot.F:15
qs_ot::qs_ot_new_preconditioner
subroutine, public qs_ot_new_preconditioner(qs_ot_env, preconditioner)
gets ready to use the preconditioner/ or renew the preconditioner only keeps a pointer to the precond...
Definition qs_ot.F:73
qs_outer_scf
Routines for performing an outer scf loop.
Definition qs_outer_scf.F:14
qs_outer_scf::outer_loop_purge_history
subroutine, public outer_loop_purge_history(qs_env)
purges outer_scf_history zeroing everything except the latest value of the outer_scf variable stored ...
Definition qs_outer_scf.F:651
qs_outer_scf::outer_loop_switch
subroutine, public outer_loop_switch(scf_env, scf_control, cdft_control, dir)
switch between two outer_scf envs stored in cdft_control
Definition qs_outer_scf.F:539
qs_outer_scf::outer_loop_optimize
subroutine, public outer_loop_optimize(scf_env, scf_control)
optimizes the parameters of the outer_scf
Definition qs_outer_scf.F:187
qs_outer_scf::outer_loop_update_qs_env
subroutine, public outer_loop_update_qs_env(qs_env, scf_env)
propagates the updated variables to wherever they need to be set in qs_env
Definition qs_outer_scf.F:387
qs_outer_scf::outer_loop_gradient
subroutine, public outer_loop_gradient(qs_env, scf_env)
computes the gradient wrt to the outer loop variables
Definition qs_outer_scf.F:103
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:377
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_initialization
Utility routines for qs_scf.
Definition qs_scf_initialization.F:11
qs_scf_initialization::qs_scf_env_initialize
subroutine, public qs_scf_env_initialize(qs_env, scf_env, scf_control, scf_section)
initializes input parameters if needed or restores values from previous runs to fill scf_env with the...
Definition qs_scf_initialization.F:143
qs_scf_loop_utils
Utility routines for qs_scf.
Definition qs_scf_loop_utils.F:10
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)
takes known energy and derivatives and produces new wfns and or density matrix
Definition qs_scf_loop_utils.F:120
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:660
qs_scf_loop_utils::qs_scf_check_inner_exit
subroutine, public qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, exit_inner_loop, inner_loop_converged, output_unit)
checks whether exit conditions for inner loop are satisfied
Definition qs_scf_loop_utils.F:543
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:89
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:630
qs_scf_loop_utils::qs_scf_new_mos_kp
subroutine, public qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
Updates MOs and density matrix using diagonalization Kpoint code.
Definition qs_scf_loop_utils.F:290
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:505
qs_scf_loop_utils::qs_scf_density_mixing
subroutine, public qs_scf_density_mixing(scf_env, rho, para_env, diis_step)
Performs the requested density mixing if any needed.
Definition qs_scf_loop_utils.F:464
qs_scf_output
Definition qs_scf_output.F:8
qs_scf_output::qs_scf_loop_print
subroutine, public qs_scf_loop_print(qs_env, scf_env, para_env)
collects the 'heavy duty' printing tasks out of the SCF loop
Definition qs_scf_output.F:822
qs_scf_output::qs_scf_outer_loop_info
subroutine, public qs_scf_outer_loop_info(output_unit, scf_control, scf_env, energy, total_steps, should_stop, outer_loop_converged)
writes basic information obtained in a scf outer loop step
Definition qs_scf_output.F:491
qs_scf_output::qs_scf_write_mos
subroutine, public qs_scf_write_mos(qs_env, scf_env, final_mos)
Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit.
Definition qs_scf_output.F:178
qs_scf_output::qs_scf_loop_info
subroutine, public qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
writes basic information obtained in a scf step
Definition qs_scf_output.F:528
qs_scf_output::qs_scf_cdft_info
subroutine, public qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, energy, total_steps, should_stop, outer_loop_converged, cdft_loop)
writes CDFT constraint information and optionally CDFT scf loop info
Definition qs_scf_output.F:963
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:1003
qs_scf_post_scf
Utility routines for qs_scf.
Definition qs_scf_post_scf.F:11
qs_scf_post_scf::qs_scf_compute_properties
subroutine, public qs_scf_compute_properties(qs_env, wf_type, do_mp2)
computes properties for a given hamilonian using the current wfn
Definition qs_scf_post_scf.F:45
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_scf_types::ot_diag_method_nr
integer, parameter, public ot_diag_method_nr
Definition qs_scf_types.F:51
qs_scf_types::filter_matrix_diag_method_nr
integer, parameter, public filter_matrix_diag_method_nr
Definition qs_scf_types.F:51
qs_scf_types::block_davidson_diag_method_nr
integer, parameter, public block_davidson_diag_method_nr
Definition qs_scf_types.F:51
qs_scf_types::smeagol_method_nr
integer, parameter, public smeagol_method_nr
Definition qs_scf_types.F:51
qs_scf_types::ot_method_nr
integer, parameter, public ot_method_nr
Definition qs_scf_types.F:51
qs_scf_types::special_diag_method_nr
integer, parameter, public special_diag_method_nr
Definition qs_scf_types.F:51
qs_scf_types::block_krylov_diag_method_nr
integer, parameter, public block_krylov_diag_method_nr
Definition qs_scf_types.F:51
qs_scf_types::general_diag_method_nr
integer, parameter, public general_diag_method_nr
Definition qs_scf_types.F:51
qs_scf
Routines for the Quickstep SCF run.
Definition qs_scf.F:47
qs_scf::init_scf_loop
subroutine, public init_scf_loop(scf_env, qs_env, scf_section)
inits those objects needed if you want to restart the scf with, say only a new initial guess,...
Definition qs_scf.F:650
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:199
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:901
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:343
qs_scf::cdft_scf
subroutine, public cdft_scf(qs_env, should_stop)
perform a CDFT scf procedure in the given qs_env
Definition qs_scf.F:1015
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_purge_history
subroutine, public wfi_purge_history(qs_env)
purges wf_history retaining only the latest snapshot
Definition qs_wf_history_methods.F:1063
qs_wf_history_methods::wfi_update
subroutine, public wfi_update(wf_history, qs_env, dt)
updates the snapshot buffer, taking a new snapshot
Definition qs_wf_history_methods.F:968
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
smeagol_interface
CP2K+SMEAGOL interface.
Definition smeagol_interface.F:14
smeagol_interface::run_smeagol_emtrans
subroutine, public run_smeagol_emtrans(qs_env, last, iter, rho_ao_kp)
Run NEGF/SMEAGOL transport calculation.
Definition smeagol_interface.F:628
smeagol_interface::run_smeagol_bulktrans
subroutine, public run_smeagol_bulktrans(qs_env)
Save overlap, Kohn-Sham, electron density, and energy-density matrices of semi-infinite electrodes in...
Definition smeagol_interface.F:99
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:55
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_comm_type
Definition message_passing.F:189
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:219
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
scf_control_types::scf_control_type
Definition scf_control_types.F:124