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qs_scf_loop_utils.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 ! **************************************************************************************************
8 !> \brief Utility routines for qs_scf
9 ! **************************************************************************************************
10 MODULE qs_scf_loop_utils
11  USE cp_control_types, ONLY: dft_control_type
12  USE cp_external_control, ONLY: external_control
13  USE cp_log_handling, ONLY: cp_to_string
14  USE dbcsr_api, ONLY: dbcsr_copy,&
15  dbcsr_get_info,&
16  dbcsr_p_type,&
17  dbcsr_type
18  USE input_section_types, ONLY: section_vals_type
19  USE kinds, ONLY: default_string_length,&
20  dp
21  USE kpoint_types, ONLY: kpoint_type
22  USE message_passing, ONLY: mp_para_env_type
23  USE qs_density_matrices, ONLY: calculate_density_matrix
24  USE qs_density_mixing_types, ONLY: broyden_mixing_nr,&
25  direct_mixing_nr,&
26  gspace_mixing_nr,&
27  multisecant_mixing_nr,&
28  no_mixing_nr,&
29  pulay_mixing_nr
30  USE qs_energy_types, ONLY: qs_energy_type
31  USE qs_environment_types, ONLY: get_qs_env,&
32  qs_environment_type
33  USE qs_fb_env_methods, ONLY: fb_env_do_diag
34  USE qs_gspace_mixing, ONLY: gspace_mixing
35  USE qs_ks_types, ONLY: qs_ks_did_change,&
36  qs_ks_env_type
37  USE qs_mixing_utils, ONLY: self_consistency_check
38  USE qs_mo_occupation, ONLY: set_mo_occupation
39  USE qs_mo_types, ONLY: mo_set_type
40  USE qs_mom_methods, ONLY: do_mom_diag
41  USE qs_ot_scf, ONLY: ot_scf_destroy,&
42  ot_scf_mini
43  USE qs_outer_scf, ONLY: outer_loop_gradient
44  USE qs_rho_methods, ONLY: qs_rho_update_rho
45  USE qs_rho_types, ONLY: qs_rho_get,&
46  qs_rho_type
47  USE qs_scf_diagonalization, ONLY: do_block_davidson_diag,&
48  do_block_krylov_diag,&
49  do_general_diag,&
50  do_general_diag_kp,&
51  do_ot_diag,&
52  do_roks_diag,&
53  do_scf_diag_subspace,&
54  do_special_diag
55  USE qs_scf_methods, ONLY: scf_env_density_mixing
56  USE qs_scf_output, ONLY: qs_scf_print_summary
57  USE qs_scf_types, ONLY: block_davidson_diag_method_nr,&
58  block_krylov_diag_method_nr,&
59  filter_matrix_diag_method_nr,&
60  general_diag_method_nr,&
61  ot_diag_method_nr,&
62  ot_method_nr,&
63  qs_scf_env_type,&
64  special_diag_method_nr
65  USE scf_control_types, ONLY: scf_control_type,&
66  smear_type
67 #include "./base/base_uses.f90"
68 
69  IMPLICIT NONE
70 
71  PRIVATE
72 
73  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_loop_utils'
74 
75  PUBLIC :: qs_scf_set_loop_flags, &
76  qs_scf_new_mos, qs_scf_new_mos_kp, &
77  qs_scf_density_mixing, qs_scf_check_inner_exit, &
78  qs_scf_check_outer_exit, qs_scf_inner_finalize, qs_scf_rho_update
79 
80 CONTAINS
81 
82 ! **************************************************************************************************
83 !> \brief computes properties for a given hamiltonian using the current wfn
84 !> \param scf_env ...
85 !> \param diis_step ...
86 !> \param energy_only ...
87 !> \param just_energy ...
88 !> \param exit_inner_loop ...
89 ! **************************************************************************************************
90  SUBROUTINE qs_scf_set_loop_flags(scf_env, diis_step, &
91  energy_only, just_energy, exit_inner_loop)
92 
93  TYPE(qs_scf_env_type), POINTER :: scf_env
94  LOGICAL :: diis_step, energy_only, just_energy, &
95  exit_inner_loop
96 
97 ! Some flags needed to be set at the beginning of the loop
98 
99  diis_step = .false.
100  energy_only = .false.
101  just_energy = .false.
102 
103  ! SCF loop, optimisation of the wfn coefficients
104  ! qs_env%rho%rho_r and qs_env%rho%rho_g should be up to date here
105 
106  scf_env%iter_count = 0
107  exit_inner_loop = .false.
108 
109  END SUBROUTINE qs_scf_set_loop_flags
110 
111 ! **************************************************************************************************
112 !> \brief takes known energy and derivatives and produces new wfns
113 !> and or density matrix
114 !> \param qs_env ...
115 !> \param scf_env ...
116 !> \param scf_control ...
117 !> \param scf_section ...
118 !> \param diis_step ...
119 !> \param energy_only ...
120 ! **************************************************************************************************
121  SUBROUTINE qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, &
122  energy_only)
123  TYPE(qs_environment_type), POINTER :: qs_env
124  TYPE(qs_scf_env_type), POINTER :: scf_env
125  TYPE(scf_control_type), POINTER :: scf_control
126  TYPE(section_vals_type), POINTER :: scf_section
127  LOGICAL :: diis_step, energy_only
128 
129  CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_new_mos'
130 
131  INTEGER :: handle, ispin
132  LOGICAL :: has_unit_metric, skip_diag_sub
133  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
134  TYPE(dft_control_type), POINTER :: dft_control
135  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
136  TYPE(qs_energy_type), POINTER :: energy
137  TYPE(qs_ks_env_type), POINTER :: ks_env
138  TYPE(qs_rho_type), POINTER :: rho
139 
140  CALL timeset(routinen, handle)
141 
142  NULLIFY (energy, ks_env, matrix_ks, matrix_s, rho, mos, dft_control)
143 
144  CALL get_qs_env(qs_env=qs_env, &
145  matrix_s=matrix_s, energy=energy, &
146  ks_env=ks_env, &
147  matrix_ks=matrix_ks, rho=rho, mos=mos, &
148  dft_control=dft_control, &
149  has_unit_metric=has_unit_metric)
150  scf_env%iter_param = 0.0_dp
151 
152  ! transfer total_zeff_corr from qs_env to scf_env only if
153  ! correct_el_density_dip is switched on [SGh]
154  IF (dft_control%correct_el_density_dip) THEN
155  scf_env%sum_zeff_corr = qs_env%total_zeff_corr
156  IF (abs(qs_env%total_zeff_corr) > 0.0_dp) THEN
157  IF (scf_env%method /= general_diag_method_nr) THEN
158  CALL cp_abort(__location__, &
159  "Please use ALGORITHM STANDARD in "// &
160  "SCF%DIAGONALIZATION if "// &
161  "CORE_CORRECTION /= 0.0 and "// &
162  "SURFACE_DIPOLE_CORRECTION TRUE ")
163  ELSEIF (dft_control%roks) THEN
164  CALL cp_abort(__location__, &
165  "Combination of "// &
166  "CORE_CORRECTION /= 0.0 and "// &
167  "SURFACE_DIPOLE_CORRECTION TRUE "// &
168  "is not implemented with ROKS")
169  ELSEIF (scf_control%diagonalization%mom) THEN
170  CALL cp_abort(__location__, &
171  "Combination of "// &
172  "CORE_CORRECTION /= 0.0 and "// &
173  "SURFACE_DIPOLE_CORRECTION TRUE "// &
174  "is not implemented with SCF%MOM")
175  END IF
176  END IF
177  END IF
178 
179  SELECT CASE (scf_env%method)
180  CASE DEFAULT
181  CALL cp_abort(__location__, &
182  "unknown scf method: "// &
183  cp_to_string(scf_env%method))
184 
185  ! *************************************************************************
186  ! Filter matrix diagonalisation: ugly implementation at this point of time
187  ! *************************************************************************
188  CASE (filter_matrix_diag_method_nr)
189 
190  IF (abs(qs_env%total_zeff_corr) > 0.0_dp) THEN
191  CALL cp_abort(__location__, &
192  "CORE_CORRECTION /= 0.0 plus SURFACE_DIPOLE_CORRECTION TRUE "// &
193  "requires SCF%DIAGONALIZATION: ALGORITHM STANDARD")
194  END IF
195  CALL fb_env_do_diag(scf_env%filter_matrix_env, qs_env, &
196  matrix_ks, matrix_s, scf_section, diis_step)
197 
198  ! Diagonlization in non orthonormal case
199  CASE (general_diag_method_nr)
200  IF (dft_control%roks) THEN
201  CALL do_roks_diag(scf_env, mos, matrix_ks, matrix_s, &
202  scf_control, scf_section, diis_step, &
203  has_unit_metric)
204  ELSE
205  IF (scf_control%diagonalization%mom) THEN
206  CALL do_mom_diag(scf_env, mos, matrix_ks, &
207  matrix_s, scf_control, scf_section, &
208  diis_step)
209  ELSE
210  CALL do_general_diag(scf_env, mos, matrix_ks, &
211  matrix_s, scf_control, scf_section, &
212  diis_step)
213  END IF
214  IF (scf_control%do_diag_sub) THEN
215  skip_diag_sub = (scf_env%subspace_env%eps_diag_sub > 0.0_dp) .AND. &
216  (scf_env%iter_count == 1 .OR. scf_env%iter_delta > scf_env%subspace_env%eps_diag_sub)
217  IF (.NOT. skip_diag_sub) THEN
218  CALL do_scf_diag_subspace(qs_env, scf_env, scf_env%subspace_env, mos, rho, &
219  ks_env, scf_section, scf_control)
220  END IF
221  END IF
222  END IF
223  ! Diagonlization in orthonormal case
224  CASE (special_diag_method_nr)
225  IF (dft_control%roks) THEN
226  CALL do_roks_diag(scf_env, mos, matrix_ks, matrix_s, &
227  scf_control, scf_section, diis_step, &
228  has_unit_metric)
229  ELSE
230  CALL do_special_diag(scf_env, mos, matrix_ks, &
231  scf_control, scf_section, &
232  diis_step)
233  END IF
234  ! OT diagonlization
235  CASE (ot_diag_method_nr)
236  CALL do_ot_diag(scf_env, mos, matrix_ks, matrix_s, &
237  scf_control, scf_section, diis_step)
238  ! Block Krylov diagonlization
239  CASE (block_krylov_diag_method_nr)
240  IF ((scf_env%krylov_space%eps_std_diag > 0.0_dp) .AND. &
241  (scf_env%iter_count == 1 .OR. scf_env%iter_delta > scf_env%krylov_space%eps_std_diag)) THEN
242  IF (scf_env%krylov_space%always_check_conv) THEN
243  CALL do_block_krylov_diag(scf_env, mos, matrix_ks, &
244  scf_control, scf_section, check_moconv_only=.true.)
245  END IF
246  CALL do_general_diag(scf_env, mos, matrix_ks, &
247  matrix_s, scf_control, scf_section, diis_step)
248  ELSE
249  CALL do_block_krylov_diag(scf_env, mos, matrix_ks, &
250  scf_control, scf_section)
251  END IF
252  IF (scf_control%do_diag_sub) THEN
253  skip_diag_sub = (scf_env%subspace_env%eps_diag_sub > 0.0_dp) .AND. &
254  (scf_env%iter_count == 1 .OR. scf_env%iter_delta > scf_env%subspace_env%eps_diag_sub)
255  IF (.NOT. skip_diag_sub) THEN
256  CALL do_scf_diag_subspace(qs_env, scf_env, scf_env%subspace_env, mos, rho, &
257  ks_env, scf_section, scf_control)
258  END IF
259  END IF
260  ! Block Davidson diagonlization
261  CASE (block_davidson_diag_method_nr)
262  CALL do_block_davidson_diag(qs_env, scf_env, mos, matrix_ks, matrix_s, scf_control, &
263  scf_section, .false.)
264  ! OT without diagonlization. Needs special treatment for SCP runs
265  CASE (ot_method_nr)
266  CALL qs_scf_loop_do_ot(qs_env, scf_env, scf_control%smear, mos, rho, &
267  qs_env%mo_derivs, energy%total, &
268  matrix_s, energy_only=energy_only, has_unit_metric=has_unit_metric)
269  END SELECT
270 
271  energy%kTS = 0.0_dp
272  energy%efermi = 0.0_dp
273  CALL get_qs_env(qs_env, mos=mos)
274  DO ispin = 1, SIZE(mos)
275  energy%kTS = energy%kTS + mos(ispin)%kTS
276  energy%efermi = energy%efermi + mos(ispin)%mu
277  END DO
278  energy%efermi = energy%efermi/real(SIZE(mos), kind=dp)
279 
280  CALL timestop(handle)
281 
282  END SUBROUTINE qs_scf_new_mos
283 
284 ! **************************************************************************************************
285 !> \brief Updates MOs and density matrix using diagonalization
286 !> Kpoint code
287 !> \param qs_env ...
288 !> \param scf_env ...
289 !> \param scf_control ...
290 !> \param diis_step ...
291 ! **************************************************************************************************
292  SUBROUTINE qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
293  TYPE(qs_environment_type), POINTER :: qs_env
294  TYPE(qs_scf_env_type), POINTER :: scf_env
295  TYPE(scf_control_type), POINTER :: scf_control
296  LOGICAL :: diis_step
297 
298  CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_new_mos_kp'
299 
300  INTEGER :: handle, ispin
301  LOGICAL :: has_unit_metric
302  REAL(dp) :: diis_error
303  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
304  TYPE(dft_control_type), POINTER :: dft_control
305  TYPE(kpoint_type), POINTER :: kpoints
306  TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos
307  TYPE(qs_energy_type), POINTER :: energy
308 
309  CALL timeset(routinen, handle)
310 
311  NULLIFY (dft_control, kpoints, matrix_ks, matrix_s)
312 
313  CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, kpoints=kpoints)
314  scf_env%iter_param = 0.0_dp
315 
316  IF (dft_control%roks) &
317  cpabort("KP code: ROKS method not available: ")
318 
319  SELECT CASE (scf_env%method)
320  CASE DEFAULT
321  CALL cp_abort(__location__, &
322  "KP code: Unknown scf method: "// &
323  cp_to_string(scf_env%method))
324  CASE (general_diag_method_nr)
325  ! Diagonlization in non orthonormal case
326  CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s)
327  CALL do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, .true., &
328  diis_step, diis_error, qs_env)
329  IF (diis_step) THEN
330  scf_env%iter_param = diis_error
331  scf_env%iter_method = "DIIS/Diag."
332  ELSE
333  IF (scf_env%mixing_method == 0) THEN
334  scf_env%iter_method = "NoMix/Diag."
335  ELSE IF (scf_env%mixing_method == 1) THEN
336  scf_env%iter_param = scf_env%p_mix_alpha
337  scf_env%iter_method = "P_Mix/Diag."
338  ELSEIF (scf_env%mixing_method > 1) THEN
339  scf_env%iter_param = scf_env%mixing_store%alpha
340  scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
341  END IF
342  END IF
343  CASE (special_diag_method_nr)
344  CALL get_qs_env(qs_env=qs_env, has_unit_metric=has_unit_metric)
345  cpassert(has_unit_metric)
346  ! Diagonlization in orthonormal case
347  CALL cp_abort(__location__, &
348  "KP code: Scf method not available: "// &
349  cp_to_string(scf_env%method))
350  CASE (ot_diag_method_nr, &
351  block_krylov_diag_method_nr, &
352  block_davidson_diag_method_nr, &
353  ot_method_nr)
354  CALL cp_abort(__location__, &
355  "KP code: Scf method not available: "// &
356  cp_to_string(scf_env%method))
357  END SELECT
358 
359  CALL get_qs_env(qs_env=qs_env, energy=energy)
360  energy%kTS = 0.0_dp
361  energy%efermi = 0.0_dp
362  mos => kpoints%kp_env(1)%kpoint_env%mos
363  DO ispin = 1, SIZE(mos, 2)
364  energy%kTS = energy%kTS + mos(1, ispin)%kTS
365  energy%efermi = energy%efermi + mos(1, ispin)%mu
366  END DO
367  energy%efermi = energy%efermi/real(SIZE(mos, 2), kind=dp)
368 
369  CALL timestop(handle)
370 
371  END SUBROUTINE qs_scf_new_mos_kp
372 
373 ! **************************************************************************************************
374 !> \brief the inner loop of scf, specific to using to the orbital transformation method
375 !> basically, in goes the ks matrix out goes a new p matrix
376 !> \param qs_env ...
377 !> \param scf_env ...
378 !> \param smear ...
379 !> \param mos ...
380 !> \param rho ...
381 !> \param mo_derivs ...
382 !> \param total_energy ...
383 !> \param matrix_s ...
384 !> \param energy_only ...
385 !> \param has_unit_metric ...
386 !> \par History
387 !> 03.2006 created [Joost VandeVondele]
388 !> 2013 moved from qs_scf [Florian Schiffmann]
389 ! **************************************************************************************************
390  SUBROUTINE qs_scf_loop_do_ot(qs_env, scf_env, smear, mos, rho, mo_derivs, total_energy, &
391  matrix_s, energy_only, has_unit_metric)
392 
393  TYPE(qs_environment_type), POINTER :: qs_env
394  TYPE(qs_scf_env_type), POINTER :: scf_env
395  TYPE(smear_type), POINTER :: smear
396  TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
397  TYPE(qs_rho_type), POINTER :: rho
398  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs
399  REAL(kind=dp), INTENT(IN) :: total_energy
400  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
401  LOGICAL, INTENT(INOUT) :: energy_only
402  LOGICAL, INTENT(IN) :: has_unit_metric
403 
404  CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_loop_do_ot'
405 
406  INTEGER :: handle, ispin
407  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
408  TYPE(dbcsr_type), POINTER :: orthogonality_metric
409 
410  CALL timeset(routinen, handle)
411  NULLIFY (rho_ao)
412 
413  CALL qs_rho_get(rho, rho_ao=rho_ao)
414 
415  IF (has_unit_metric) THEN
416  NULLIFY (orthogonality_metric)
417  ELSE
418  orthogonality_metric => matrix_s(1)%matrix
419  END IF
420 
421  ! in case of LSD the first spin qs_ot_env will drive the minimization
422  ! in the case of a restricted calculation, it will make sure the spin orbitals are equal
423 
424  CALL ot_scf_mini(mos, mo_derivs, smear, orthogonality_metric, &
425  total_energy, energy_only, scf_env%iter_delta, &
426  scf_env%qs_ot_env)
427 
428  DO ispin = 1, SIZE(mos)
429  CALL set_mo_occupation(mo_set=mos(ispin), smear=smear)
430  END DO
431 
432  DO ispin = 1, SIZE(mos)
433  CALL calculate_density_matrix(mos(ispin), &
434  rho_ao(ispin)%matrix, &
435  use_dbcsr=.true.)
436  END DO
437 
438  scf_env%iter_method = scf_env%qs_ot_env(1)%OT_METHOD_FULL
439  scf_env%iter_param = scf_env%qs_ot_env(1)%ds_min
440  qs_env%broyden_adaptive_sigma = scf_env%qs_ot_env(1)%broyden_adaptive_sigma
441 
442  CALL timestop(handle)
443 
444  END SUBROUTINE qs_scf_loop_do_ot
445 
446 ! **************************************************************************************************
447 !> \brief Performs the requested density mixing if any needed
448 !> \param scf_env Holds SCF environment information
449 !> \param rho All data for the electron density
450 !> \param para_env Parallel environment
451 !> \param diis_step Did we do a DIIS step?
452 ! **************************************************************************************************
453  SUBROUTINE qs_scf_density_mixing(scf_env, rho, para_env, diis_step)
454  TYPE(qs_scf_env_type), POINTER :: scf_env
455  TYPE(qs_rho_type), POINTER :: rho
456  TYPE(mp_para_env_type), POINTER :: para_env
457  LOGICAL :: diis_step
458 
459  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
460 
461  NULLIFY (rho_ao_kp)
462 
463  CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
464 
465  SELECT CASE (scf_env%mixing_method)
466  CASE (direct_mixing_nr)
467  CALL scf_env_density_mixing(scf_env%p_mix_new, &
468  scf_env%mixing_store, rho_ao_kp, para_env, scf_env%iter_delta, scf_env%iter_count, &
469  diis=diis_step)
470  CASE (gspace_mixing_nr, pulay_mixing_nr, broyden_mixing_nr, &
471  multisecant_mixing_nr)
472  ! Compute the difference p_out-p_in
473  CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, scf_env%p_mix_new, &
474  delta=scf_env%iter_delta)
475  CASE (no_mixing_nr)
476  CASE DEFAULT
477  CALL cp_abort(__location__, &
478  "unknown scf mixing method: "// &
479  cp_to_string(scf_env%mixing_method))
480  END SELECT
481 
482  END SUBROUTINE qs_scf_density_mixing
483 
484 ! **************************************************************************************************
485 !> \brief checks whether exit conditions for outer loop are satisfied
486 !> \param qs_env ...
487 !> \param scf_env ...
488 !> \param scf_control ...
489 !> \param should_stop ...
490 !> \param outer_loop_converged ...
491 !> \param exit_outer_loop ...
492 ! **************************************************************************************************
493  SUBROUTINE qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
494  outer_loop_converged, exit_outer_loop)
495  TYPE(qs_environment_type), POINTER :: qs_env
496  TYPE(qs_scf_env_type), POINTER :: scf_env
497  TYPE(scf_control_type), POINTER :: scf_control
498  LOGICAL :: should_stop, outer_loop_converged, &
499  exit_outer_loop
500 
501  REAL(kind=dp) :: outer_loop_eps
502 
503  outer_loop_converged = .true.
504  IF (scf_control%outer_scf%have_scf) THEN
505  ! We have an outer SCF loop...
506  scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
507  outer_loop_converged = .false.
508 
509  CALL outer_loop_gradient(qs_env, scf_env)
510  ! Multiple constraints: get largest deviation
511  outer_loop_eps = sqrt(maxval(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
512 
513  IF (outer_loop_eps < scf_control%outer_scf%eps_scf) outer_loop_converged = .true.
514  END IF
515 
516  exit_outer_loop = should_stop .OR. outer_loop_converged .OR. &
517  scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf
518 
519  END SUBROUTINE qs_scf_check_outer_exit
520 
521 ! **************************************************************************************************
522 !> \brief checks whether exit conditions for inner loop are satisfied
523 !> \param qs_env ...
524 !> \param scf_env ...
525 !> \param scf_control ...
526 !> \param should_stop ...
527 !> \param exit_inner_loop ...
528 !> \param inner_loop_converged ...
529 !> \param output_unit ...
530 ! **************************************************************************************************
531  SUBROUTINE qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, &
532  exit_inner_loop, inner_loop_converged, output_unit)
533  TYPE(qs_environment_type), POINTER :: qs_env
534  TYPE(qs_scf_env_type), POINTER :: scf_env
535  TYPE(scf_control_type), POINTER :: scf_control
536  LOGICAL :: should_stop, exit_inner_loop, &
537  inner_loop_converged
538  INTEGER :: output_unit
539 
540  inner_loop_converged = .false.
541  exit_inner_loop = .false.
542 
543  CALL external_control(should_stop, "SCF", target_time=qs_env%target_time, &
544  start_time=qs_env%start_time)
545  IF (scf_env%iter_delta < scf_control%eps_scf) THEN
546  IF (output_unit > 0) THEN
547  WRITE (unit=output_unit, fmt="(/,T3,A,I5,A/)") &
548  "*** SCF run converged in ", scf_env%iter_count, " steps ***"
549  END IF
550  inner_loop_converged = .true.
551  exit_inner_loop = .true.
552  ELSE IF (should_stop .OR. scf_env%iter_count >= scf_control%max_scf) THEN
553  inner_loop_converged = .false.
554  exit_inner_loop = .true.
555  IF (output_unit > 0) THEN
556  WRITE (unit=output_unit, fmt="(/,T3,A,I5,A/)") &
557  "Leaving inner SCF loop after reaching ", scf_env%iter_count, " steps."
558  END IF
559  END IF
560 
561  END SUBROUTINE qs_scf_check_inner_exit
562 
563 ! **************************************************************************************************
564 !> \brief undoing density mixing. Important upon convergence
565 !> \param scf_env ...
566 !> \param rho ...
567 !> \param dft_control ...
568 !> \param para_env ...
569 !> \param diis_step ...
570 ! **************************************************************************************************
571  SUBROUTINE qs_scf_undo_mixing(scf_env, rho, dft_control, para_env, diis_step)
572  TYPE(qs_scf_env_type), POINTER :: scf_env
573  TYPE(qs_rho_type), POINTER :: rho
574  TYPE(dft_control_type), POINTER :: dft_control
575  TYPE(mp_para_env_type), POINTER :: para_env
576  LOGICAL :: diis_step
577 
578  CHARACTER(len=default_string_length) :: name
579  INTEGER :: ic, ispin, nc
580  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
581 
582  NULLIFY (rho_ao_kp)
583 
584  IF (scf_env%mixing_method > 0) THEN
585  CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
586  nc = SIZE(scf_env%p_mix_new, 2)
587  SELECT CASE (scf_env%mixing_method)
588  CASE (direct_mixing_nr)
589  CALL scf_env_density_mixing(scf_env%p_mix_new, scf_env%mixing_store, &
590  rho_ao_kp, para_env, scf_env%iter_delta, &
591  scf_env%iter_count, diis=diis_step, &
592  invert=.true.)
593  DO ic = 1, nc
594  DO ispin = 1, dft_control%nspins
595  CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
596  CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
597  END DO
598  END DO
599  CASE (gspace_mixing_nr, pulay_mixing_nr, broyden_mixing_nr, &
600  multisecant_mixing_nr)
601  DO ic = 1, nc
602  DO ispin = 1, dft_control%nspins
603  CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
604  CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
605  END DO
606  END DO
607  END SELECT
608  END IF
609  END SUBROUTINE qs_scf_undo_mixing
610 
611 ! **************************************************************************************************
612 !> \brief Performs the updates rho (takes care of mixing as well)
613 !> \param rho ...
614 !> \param qs_env ...
615 !> \param scf_env ...
616 !> \param ks_env ...
617 !> \param mix_rho ...
618 ! **************************************************************************************************
619  SUBROUTINE qs_scf_rho_update(rho, qs_env, scf_env, ks_env, mix_rho)
620  TYPE(qs_rho_type), POINTER :: rho
621  TYPE(qs_environment_type), POINTER :: qs_env
622  TYPE(qs_scf_env_type), POINTER :: scf_env
623  TYPE(qs_ks_env_type), POINTER :: ks_env
624  LOGICAL, INTENT(IN) :: mix_rho
625 
626  TYPE(mp_para_env_type), POINTER :: para_env
627 
628  NULLIFY (para_env)
629  CALL get_qs_env(qs_env, para_env=para_env)
630  ! ** update qs_env%rho
631  CALL qs_rho_update_rho(rho, qs_env=qs_env)
632  ! ** Density mixing through density matrix or on the reciprocal space grid (exclusive)
633  IF (mix_rho) THEN
634  CALL gspace_mixing(qs_env, scf_env%mixing_method, scf_env%mixing_store, rho, &
635  para_env, scf_env%iter_count)
636 
637  END IF
638  CALL qs_ks_did_change(ks_env, rho_changed=.true.)
639 
640  END SUBROUTINE qs_scf_rho_update
641 
642 ! **************************************************************************************************
643 !> \brief Performs the necessary steps before leaving innner scf loop
644 !> \param scf_env ...
645 !> \param qs_env ...
646 !> \param diis_step ...
647 !> \param output_unit ...
648 ! **************************************************************************************************
649  SUBROUTINE qs_scf_inner_finalize(scf_env, qs_env, diis_step, output_unit)
650  TYPE(qs_scf_env_type), POINTER :: scf_env
651  TYPE(qs_environment_type), POINTER :: qs_env
652  LOGICAL :: diis_step
653  INTEGER, INTENT(IN) :: output_unit
654 
655  LOGICAL :: do_kpoints
656  TYPE(dft_control_type), POINTER :: dft_control
657  TYPE(mp_para_env_type), POINTER :: para_env
658  TYPE(qs_energy_type), POINTER :: energy
659  TYPE(qs_ks_env_type), POINTER :: ks_env
660  TYPE(qs_rho_type), POINTER :: rho
661 
662  NULLIFY (energy, rho, dft_control, ks_env)
663 
664  CALL get_qs_env(qs_env=qs_env, energy=energy, ks_env=ks_env, &
665  rho=rho, dft_control=dft_control, para_env=para_env, &
666  do_kpoints=do_kpoints)
667 
668  CALL cleanup_scf_loop(scf_env)
669 
670  ! now, print out energies and charges corresponding to the obtained wfn
671  ! (this actually is not 100% consistent at this point)!
672  CALL qs_scf_print_summary(output_unit, qs_env)
673 
674  CALL qs_scf_undo_mixing(scf_env, rho, dft_control, para_env, diis_step)
675 
676  ! *** update rspace rho since the mo changed
677  ! *** this might not always be needed (i.e. no post calculation / no forces )
678  ! *** but guarantees that rho and wfn are consistent at this point
679  CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, mix_rho=.false.)
680 
681  END SUBROUTINE qs_scf_inner_finalize
682 
683 ! **************************************************************************************************
684 !> \brief perform cleanup operations at the end of an scf loop
685 !> \param scf_env ...
686 !> \par History
687 !> 03.2006 created [Joost VandeVondele]
688 ! **************************************************************************************************
689  SUBROUTINE cleanup_scf_loop(scf_env)
690  TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
691 
692  CHARACTER(len=*), PARAMETER :: routinen = 'cleanup_scf_loop'
693 
694  INTEGER :: handle, ispin
695 
696  CALL timeset(routinen, handle)
697 
698  SELECT CASE (scf_env%method)
699  CASE (ot_method_nr)
700  DO ispin = 1, SIZE(scf_env%qs_ot_env)
701  CALL ot_scf_destroy(scf_env%qs_ot_env(ispin))
702  END DO
703  DEALLOCATE (scf_env%qs_ot_env)
704  CASE (ot_diag_method_nr)
705  !
706  CASE (general_diag_method_nr)
707  !
708  CASE (special_diag_method_nr)
709  !
710  CASE (block_krylov_diag_method_nr, block_davidson_diag_method_nr)
711  !
712  CASE (filter_matrix_diag_method_nr)
713  !
714  CASE DEFAULT
715  CALL cp_abort(__location__, &
716  "unknown scf method method:"// &
717  cp_to_string(scf_env%method))
718  END SELECT
719 
720  CALL timestop(handle)
721 
722  END SUBROUTINE cleanup_scf_loop
723 
724 END MODULE qs_scf_loop_utils
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_external_control
Routines to handle the external control of CP2K.
Definition: cp_external_control.F:15
cp_external_control::external_control
subroutine, public external_control(should_stop, flag, globenv, target_time, start_time, force_check)
External manipulations during a run : when the <PROJECT_NAME>.EXIT_$runtype command is sent the progr...
Definition: cp_external_control.F:90
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
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
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
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition: kpoint_types.F:15
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
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::broyden_mixing_nr
integer, parameter, public broyden_mixing_nr
Definition: qs_density_mixing_types.F:45
qs_density_mixing_types::no_mixing_nr
integer, parameter, public no_mixing_nr
Definition: qs_density_mixing_types.F:45
qs_density_mixing_types::direct_mixing_nr
integer, parameter, public direct_mixing_nr
Definition: qs_density_mixing_types.F:45
qs_density_mixing_types::multisecant_mixing_nr
integer, parameter, public multisecant_mixing_nr
Definition: qs_density_mixing_types.F:45
qs_density_mixing_types::pulay_mixing_nr
integer, parameter, public pulay_mixing_nr
Definition: qs_density_mixing_types.F:45
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition: qs_density_mixing_types.F:45
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
qs_fb_env_methods
Definition: qs_fb_env_methods.F:8
qs_fb_env_methods::fb_env_do_diag
subroutine, public fb_env_do_diag(fb_env, qs_env, matrix_ks, matrix_s, scf_section, diis_step)
Do filtered matrix method diagonalisation.
Definition: qs_fb_env_methods.F:131
qs_gspace_mixing
Definition: qs_gspace_mixing.F:9
qs_gspace_mixing::gspace_mixing
subroutine, public gspace_mixing(qs_env, mixing_method, mixing_store, rho, para_env, iter_count)
Driver for the g-space mixing, calls the proper routine given the requested method.
Definition: qs_gspace_mixing.F:64
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:919
qs_mixing_utils
Definition: qs_mixing_utils.F:9
qs_mixing_utils::self_consistency_check
subroutine, public self_consistency_check(rho_ao, p_delta, para_env, p_out, delta)
...
Definition: qs_mixing_utils.F:57
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_mom_methods
methods for deltaSCF calculations
Definition: qs_mom_methods.F:11
qs_mom_methods::do_mom_diag
subroutine, public do_mom_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
do an SCF iteration, then compute occupation numbers of the new molecular orbitals according to their...
Definition: qs_mom_methods.F:375
qs_ot_scf
basic functionality for using ot in the scf routines.
Definition: qs_ot_scf.F:14
qs_ot_scf::ot_scf_mini
subroutine, public ot_scf_mini(mo_array, matrix_dedc, smear, matrix_s, energy, energy_only, delta, qs_ot_env)
...
Definition: qs_ot_scf.F:126
qs_ot_scf::ot_scf_destroy
subroutine, public ot_scf_destroy(qs_ot_env)
...
Definition: qs_ot_scf.F:447
qs_outer_scf
Routines for performing an outer scf loop.
Definition: qs_outer_scf.F:14
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:375
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition: qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition: qs_rho_types.F:229
qs_scf_diagonalization
Different diagonalization schemes that can be used for the iterative solution of the eigenvalue probl...
Definition: qs_scf_diagonalization.F:15
qs_scf_diagonalization::do_ot_diag
subroutine, public do_ot_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
the inner loop of scf, specific to iterative diagonalization using OT with S matrix; basically,...
Definition: qs_scf_diagonalization.F:1101
qs_scf_diagonalization::do_block_davidson_diag
subroutine, public do_block_davidson_diag(qs_env, scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, check_moconv_only)
iterative diagonalization using the block davidson space approach
Definition: qs_scf_diagonalization.F:1681
qs_scf_diagonalization::do_roks_diag
subroutine, public do_roks_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step, orthogonal_basis)
Solve a set restricted open Kohn-Sham (ROKS) equations based on the alpha and beta Kohn-Sham matrices...
Definition: qs_scf_diagonalization.F:1208
qs_scf_diagonalization::do_general_diag_kp
subroutine, public do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, diis_step, diis_error, qs_env)
Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups,...
Definition: qs_scf_diagonalization.F:375
qs_scf_diagonalization::do_scf_diag_subspace
subroutine, public do_scf_diag_subspace(qs_env, scf_env, subspace_env, mos, rho, ks_env, scf_section, scf_control)
inner loop within MOS subspace, to refine occupation and density, before next diagonalization of the ...
Definition: qs_scf_diagonalization.F:727
qs_scf_diagonalization::do_block_krylov_diag
subroutine, public do_block_krylov_diag(scf_env, mos, matrix_ks, scf_control, scf_section, check_moconv_only)
iterative diagonalization using the block Krylov-space approach
Definition: qs_scf_diagonalization.F:1481
qs_scf_diagonalization::do_special_diag
subroutine, public do_special_diag(scf_env, mos, matrix_ks, scf_control, scf_section, diis_step)
the inner loop of scf, specific to diagonalization without S matrix basically, in goes the ks matrix ...
Definition: qs_scf_diagonalization.F:1005
qs_scf_diagonalization::do_general_diag
subroutine, public do_general_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
...
Definition: qs_scf_diagonalization.F:321
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:123
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:650
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:533
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:92
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:620
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:293
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:495
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:454
qs_scf_methods
groups fairly general SCF methods, so that modules other than qs_scf can use them too split off from ...
Definition: qs_scf_methods.F:19
qs_scf_methods::scf_env_density_mixing
subroutine, public scf_env_density_mixing(p_mix_new, mixing_store, rho_ao, para_env, iter_delta, iter_count, diis, invert)
perform (if requested) a density mixing
Definition: qs_scf_methods.F:97
qs_scf_output
Definition: qs_scf_output.F:8
qs_scf_output::qs_scf_print_summary
subroutine, public qs_scf_print_summary(output_unit, qs_env)
writes a summary of information after scf
Definition: qs_scf_output.F:110
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::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
scf_control_types
parameters that control an scf iteration
Definition: scf_control_types.F:17