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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! **************************************************************************************************
10MODULE 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
80CONTAINS
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
724END MODULE qs_scf_loop_utils
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:43
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
cp_control_types::dft_control_type
Definition cp_control_types.F:559
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
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:135
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:95
scf_control_types::scf_control_type
Definition scf_control_types.F:122
scf_control_types::smear_type
contains the parameters needed by a scf run
Definition scf_control_types.F:90