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scf_control_types.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! **************************************************************************************************
9!> \brief parameters that control an scf iteration
10!> \note
11!> not in cp_control_types, to separate operator related parameters from
12!> method related parameters (as suggested by Matthias)
13!> \par History
14!> 09.2002 created [fawzi]
15!> \author Fawzi Mohamed
16! **************************************************************************************************
17MODULE scf_control_types
18
19 USE cp_log_handling, ONLY: cp_get_default_logger,&
20 cp_logger_type
21 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
22 cp_print_key_unit_nr
23 USE cp_units, ONLY: cp_unit_from_cp2k
24 USE input_constants, ONLY: &
25 atomic_guess, diag_ot, direct_p_mix, general_roks, high_spin_roks, ot_algo_taylor_or_diag, &
26 outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_ddapc_constraint, &
27 outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
28 outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
29 outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
30 outer_scf_s2_constraint, smear_energy_window, smear_fermi_dirac, smear_list
31 USE input_cp2k_dft, ONLY: create_scf_section
32 USE input_enumeration_types, ONLY: enum_i2c,&
33 enumeration_type
34 USE input_keyword_types, ONLY: keyword_get,&
35 keyword_type
36 USE input_section_types, ONLY: section_get_keyword,&
37 section_release,&
38 section_type,&
39 section_vals_get,&
40 section_vals_get_subs_vals,&
41 section_vals_type,&
42 section_vals_val_get
43 USE kinds, ONLY: dp
44 USE outer_scf_control_types, ONLY: outer_scf_control_type,&
45 outer_scf_read_parameters
46 USE qs_cdft_opt_types, ONLY: cdft_opt_type_release
47 USE qs_ot_types, ONLY: ot_readwrite_input,&
48 qs_ot_settings_init,&
49 qs_ot_settings_type
50#include "./base/base_uses.f90"
51
52 IMPLICIT NONE
53
54 PRIVATE
55
56 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'scf_control_types'
57 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
58
59 ! Public data types
60
61 PUBLIC :: scf_control_type, &
62 smear_type
63
64 ! Public subroutines
65
66 PUBLIC :: scf_c_create, &
67 scf_c_read_parameters, &
68 scf_c_release, &
69 scf_c_write_parameters
70
71! **************************************************************************************************
72!> \brief contains the parameters needed by a scf run
73!> \param density_guess how to choose the initial density
74!> (CORE,RANDOM,RESTART,ATOMIC,FROZEN)
75!> \param eps_eigval wanted error on the eigenvalues
76!> \param eps_scf whanted error on the whole scf
77!> \param level_shift amount of level shift
78!> \param p_mix how to mix the new and old densities in non diss iterations
79!> \param eps_lumos error on the lumos calculated at the end of the scf
80!> \param max_iter_lumus maxumum number of iterations used to calculate
81!> the lumos at the end of the scf
82!> \param max_scf max scf iterations
83!> \param added_mos additional number of MOs that might be used in the SCF
84!> \param step_size the optimizer step size
85!> \param cdft_opt_control settings for optimizers that work only together with CDFT constraints
86!> \par History
87!> 09.2002 created [fawzi]
88!> \author Fawzi Mohamed
89! **************************************************************************************************
90 TYPE smear_type
91 LOGICAL :: do_smear
92 LOGICAL :: common_mu
93 INTEGER :: method
94 REAL(kind=dp) :: electronic_temperature, &
95 fixed_mag_mom, &
96 eps_fermi_dirac, &
97 window_size
98 REAL(kind=dp), DIMENSION(:), POINTER :: list
99 END TYPE smear_type
100
101 TYPE diagonalization_type
102 INTEGER :: method
103 REAL(kind=dp) :: eps_jacobi
104 REAL(kind=dp) :: jacobi_threshold
105 INTEGER :: max_iter, nkrylov, nblock_krylov
106 ! Maximum Overlap Method
107 LOGICAL :: mom, mom_didguess
108 INTEGER :: mom_proj_formula
109 ! indices of de-occupied and newly occupied alpha / beta molecular orbitals
110 INTEGER, DIMENSION(:), POINTER :: mom_deocca, mom_deoccb, mom_occa, mom_occb
111 ! determines on SCF which iteration MOM will be switched on;
112 ! since MOs from the previous iteration should be available, it might be at least
113 ! 1 when wave-function has been read from restart file, or
114 ! 2 when the atomic guess method has been used
115 INTEGER :: mom_start
116 INTEGER :: mom_type
117 REAL(kind=dp) :: eps_iter
118 REAL(kind=dp) :: eps_adapt
119 TYPE(qs_ot_settings_type) :: ot_settings
120 END TYPE diagonalization_type
121
122 TYPE scf_control_type
123 TYPE(outer_scf_control_type) :: outer_scf
124 TYPE(smear_type), POINTER :: smear
125 TYPE(diagonalization_type) :: diagonalization
126 INTEGER :: density_guess, mixing_method
127 REAL(kind=dp) :: eps_eigval, eps_scf, eps_scf_hist, &
128 level_shift, &
129 eps_lumos, eps_diis
130 INTEGER :: max_iter_lumos, max_diis, nmixing
131 INTEGER :: max_scf, max_scf_hist, &
132 maxl, nkind
133 LOGICAL :: do_diag_sub, &
134 use_cholesky, use_ot, use_diag, do_outer_scf_reortho, &
135 ignore_convergence_failure
136 INTEGER, DIMENSION(2) :: added_mos
137 INTEGER :: roks_scheme
138 REAL(kind=dp) :: roks_f
139 REAL(kind=dp), DIMENSION(0:2, 0:2, 1:2) :: roks_parameter
140 END TYPE scf_control_type
141
142CONTAINS
143
144! **************************************************************************************************
145!> \brief allocates and initializes an scf control object with the default values
146!> \param scf_control the object to initialize
147!> \par History
148!> 09.2002 created [fawzi]
149!> - Default ROKS parameters added (05.04.06,MK)
150!> \author Fawzi Mohamed
151! **************************************************************************************************
152 SUBROUTINE scf_c_create(scf_control)
153
154 TYPE(scf_control_type), INTENT(OUT) :: scf_control
155
156 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_c_create'
157
158 INTEGER :: handle
159
160 CALL timeset(routinen, handle)
161
162 ! Load the default values
163
164 scf_control%density_guess = atomic_guess
165 scf_control%eps_eigval = 1.0e-5_dp
166 scf_control%eps_scf = 1.0e-5_dp
167 scf_control%eps_scf_hist = 0.0_dp
168 scf_control%eps_lumos = 1.0e-5_dp
169 scf_control%max_iter_lumos = 2999
170 scf_control%eps_diis = 0.1_dp
171 scf_control%level_shift = 0.0_dp
172 scf_control%max_diis = 4
173 scf_control%max_scf = 50
174 scf_control%nmixing = 2
175 scf_control%use_cholesky = .true.
176 scf_control%use_diag = .true.
177 scf_control%do_diag_sub = .false.
178 scf_control%use_ot = .false.
179 scf_control%ignore_convergence_failure = .false.
180 scf_control%do_outer_scf_reortho = .true.
181 scf_control%max_diis = 4
182 scf_control%eps_diis = 0.1_dp
183 scf_control%added_mos(:) = 0
184 scf_control%max_scf_hist = 0
185
186 !Mixing
187 scf_control%mixing_method = direct_p_mix
188
189 ! Diagonalization
190 scf_control%diagonalization%method = 0
191 scf_control%diagonalization%eps_jacobi = 0.0_dp
192 scf_control%diagonalization%jacobi_threshold = 1.0e-7_dp
193 scf_control%diagonalization%max_iter = 0
194 scf_control%diagonalization%eps_iter = 0.0_dp
195 scf_control%diagonalization%eps_adapt = 0.0_dp
196 scf_control%diagonalization%nkrylov = 0
197 scf_control%diagonalization%nblock_krylov = 0
198 CALL qs_ot_settings_init(scf_control%diagonalization%ot_settings)
199
200 scf_control%diagonalization%mom = .false.
201 scf_control%diagonalization%mom_didguess = .false.
202 scf_control%diagonalization%mom_proj_formula = 0
203 NULLIFY (scf_control%diagonalization%mom_deoccA)
204 NULLIFY (scf_control%diagonalization%mom_deoccB)
205 NULLIFY (scf_control%diagonalization%mom_occA)
206 NULLIFY (scf_control%diagonalization%mom_occB)
207 scf_control%diagonalization%mom_start = 0
208
209 ! ROKS
210
211 scf_control%roks_scheme = high_spin_roks
212 scf_control%roks_f = 0.5_dp
213
214 ! Initialize the diagonal blocks with the default ROKS parameters
215 ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
216
217 scf_control%roks_parameter(0, 0, 1) = 1.5_dp ! avv
218 scf_control%roks_parameter(0, 0, 2) = -0.5_dp ! bvv
219 scf_control%roks_parameter(1, 1, 1) = 0.5_dp ! aoo
220 scf_control%roks_parameter(1, 1, 2) = 0.5_dp ! boo
221 scf_control%roks_parameter(2, 2, 1) = -0.5_dp ! acc
222 scf_control%roks_parameter(2, 2, 2) = 1.5_dp ! bcc
223
224 ! Initialize off-diagonal blocks (fixed)
225
226 scf_control%roks_parameter(0, 1, 1) = 1.0_dp ! avo
227 scf_control%roks_parameter(0, 1, 2) = 0.0_dp ! bvo
228 scf_control%roks_parameter(0, 2, 1) = 0.5_dp ! avc
229 scf_control%roks_parameter(0, 2, 2) = 0.5_dp ! bvc
230 scf_control%roks_parameter(1, 2, 1) = 0.0_dp ! aoc
231 scf_control%roks_parameter(1, 2, 2) = 1.0_dp ! boc
232
233 ! Symmetry enforces
234
235 scf_control%roks_parameter(1, 0, 1) = scf_control%roks_parameter(0, 1, 1) ! aov
236 scf_control%roks_parameter(1, 0, 2) = scf_control%roks_parameter(0, 1, 2) ! bov
237 scf_control%roks_parameter(2, 0, 1) = scf_control%roks_parameter(0, 2, 1) ! acv
238 scf_control%roks_parameter(2, 0, 2) = scf_control%roks_parameter(0, 2, 2) ! bcv
239 scf_control%roks_parameter(2, 1, 1) = scf_control%roks_parameter(1, 2, 1) ! aco
240 scf_control%roks_parameter(2, 1, 2) = scf_control%roks_parameter(1, 2, 2) ! bco
241
242 ! Outer SCF default settings
243
244 scf_control%outer_scf%have_scf = .false.
245 scf_control%outer_scf%max_scf = 0
246 scf_control%outer_scf%eps_scf = 0.0_dp
247 scf_control%outer_scf%step_size = 0.0_dp
248 scf_control%outer_scf%type = -1
249 scf_control%outer_scf%optimizer = -1
250 scf_control%outer_scf%diis_buffer_length = -1
251 NULLIFY (scf_control%outer_scf%cdft_opt_control)
252
253 ! Smearing of the MO occupations
254
255 NULLIFY (scf_control%smear)
256
257 CALL timestop(handle)
258
259 END SUBROUTINE scf_c_create
260
261! **************************************************************************************************
262!> \brief releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
263!> \param scf_control the object to free
264!> \par History
265!> 09.2002 created [fawzi]
266!> \author Fawzi Mohamed
267!> \note
268!> at the moment does nothing
269! **************************************************************************************************
270 SUBROUTINE scf_c_release(scf_control)
271
272 TYPE(scf_control_type), INTENT(INOUT) :: scf_control
273
274 IF (ASSOCIATED(scf_control%smear%list)) THEN
275 DEALLOCATE (scf_control%smear%list)
276 END IF
277 DEALLOCATE (scf_control%smear)
278
279 IF (ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) &
280 CALL cdft_opt_type_release(scf_control%outer_scf%cdft_opt_control)
281
282 ! Maximum overlap method orbital indices lists
283 ! mom_deoccA, mom_deoccB, mom_occA, mom_occB
284 ! points to memory allocated by input file parser,
285 ! so they do not have to be deallocated
286
287 END SUBROUTINE scf_c_release
288
289! **************************************************************************************************
290!> \brief reads the parameters of the scf section into the given scf_control
291!> \param scf_control the object that wil contain the values read
292!> \param inp_section ...
293!> \par History
294!> 05.2001 created [Matthias]
295!> 09.2002 creaded separated scf_control type [fawzi]
296!> \author Matthias Krack
297! **************************************************************************************************
298 SUBROUTINE scf_c_read_parameters(scf_control, inp_section)
299
300 TYPE(scf_control_type), INTENT(INOUT) :: scf_control
301 TYPE(section_vals_type), POINTER :: inp_section
302
303 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_c_read_parameters'
304
305 INTEGER :: cholesky_flag, handle, ialgo
306 INTEGER, DIMENSION(:), POINTER :: added_mos
307 LOGICAL :: do_mixing
308 REAL(kind=dp), DIMENSION(:), POINTER :: roks_parameter
309 TYPE(section_vals_type), POINTER :: mixing_section, outer_scf_section, &
310 scf_section, smear_section
311
312 CALL timeset(routinen, handle)
313
314 scf_section => section_vals_get_subs_vals(inp_section, "SCF")
315 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%_SECTION_PARAMETERS_", &
316 l_val=scf_control%use_diag)
317 IF (scf_control%use_diag) THEN
318 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%_SECTION_PARAMETERS_", &
319 l_val=scf_control%do_diag_sub)
320 END IF
321 CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=scf_control%use_ot)
322 IF (scf_control%use_diag .AND. scf_control%use_ot) THEN
323 ! don't allow both options to be true
324 cpabort("Don't activate OT and Diagonaliztion together")
325 ELSEIF (.NOT. (scf_control%use_diag .OR. scf_control%use_ot)) THEN
326 ! set default to diagonalization
327 scf_control%use_diag = .true.
328 END IF
329 CALL section_vals_val_get(scf_section, "OT%ALGORITHM", i_val=ialgo)
330 scf_control%do_outer_scf_reortho = ialgo .EQ. ot_algo_taylor_or_diag
331 CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess)
332 CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
333 CALL section_vals_val_get(scf_section, "eps_eigval", r_val=scf_control%eps_eigval)
334 CALL section_vals_val_get(scf_section, "cholesky", i_val=cholesky_flag)
335 IF (cholesky_flag > 0) THEN
336 scf_control%use_cholesky = .true.
337 END IF
338 CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure)
339 CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf)
340 CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift)
341 CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis)
342 CALL section_vals_val_get(scf_section, "max_scf", i_val=scf_control%max_scf)
343
344 ! Diagonaliztion section
345 IF (scf_control%use_diag) THEN
346 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%ALGORITHM", &
347 i_val=scf_control%diagonalization%method)
348 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_JACOBI", &
349 r_val=scf_control%diagonalization%eps_jacobi)
350 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%JACOBI_THRESHOLD", &
351 r_val=scf_control%diagonalization%jacobi_threshold)
352 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
353 i_val=scf_control%diagonalization%max_iter)
354 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
355 r_val=scf_control%diagonalization%eps_iter)
356 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
357 r_val=scf_control%diagonalization%eps_adapt)
358 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
359 i_val=scf_control%diagonalization%nkrylov)
360 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
361 i_val=scf_control%diagonalization%nblock_krylov)
362 IF (scf_control%diagonalization%method == diag_ot) THEN
363 ! read OT section
364 CALL ot_diag_read_input(scf_control%diagonalization%ot_settings, scf_section)
365 END IF
366 ! read maximum overlap method's parameters
367 CALL section_vals_val_get(scf_section, "MOM%_SECTION_PARAMETERS_", &
368 l_val=scf_control%diagonalization%MOM)
369 IF (scf_control%diagonalization%mom) THEN
370 CALL section_vals_val_get(scf_section, "MOM%MOM_TYPE", &
371 i_val=scf_control%diagonalization%mom_type)
372
373 CALL section_vals_val_get(scf_section, "MOM%START_ITER", &
374 i_val=scf_control%diagonalization%mom_start)
375
376 CALL section_vals_val_get(scf_section, "MOM%DEOCC_ALPHA", &
377 i_vals=scf_control%diagonalization%mom_deoccA)
378
379 CALL section_vals_val_get(scf_section, "MOM%DEOCC_BETA", &
380 i_vals=scf_control%diagonalization%mom_deoccB)
381
382 CALL section_vals_val_get(scf_section, "MOM%OCC_ALPHA", &
383 i_vals=scf_control%diagonalization%mom_occA)
384
385 CALL section_vals_val_get(scf_section, "MOM%OCC_BETA", &
386 i_vals=scf_control%diagonalization%mom_occB)
387
388 CALL section_vals_val_get(scf_section, "MOM%PROJ_FORMULA", &
389 i_val=scf_control%diagonalization%mom_proj_formula)
390 END IF
391 END IF
392
393 ! Read ROKS parameters
394 CALL section_vals_val_get(scf_section, "ROKS_SCHEME", i_val=scf_control%roks_scheme)
395
396 SELECT CASE (scf_control%roks_scheme)
397 CASE (general_roks)
398 ! Read parameters for the general ROKS scheme
399 CALL section_vals_val_get(scf_section, "ROKS_F", r_val=scf_control%roks_f)
400 CASE (high_spin_roks)
401 ! Read high-spin ROKS parameters for the diagonal block
402 ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
403 NULLIFY (roks_parameter)
404 CALL section_vals_val_get(scf_section, "ROKS_PARAMETERS", r_vals=roks_parameter)
405 IF (ASSOCIATED(roks_parameter)) THEN
406 scf_control%roks_parameter(2, 2, 1) = roks_parameter(1) ! acc
407 scf_control%roks_parameter(2, 2, 2) = roks_parameter(2) ! bcc
408 scf_control%roks_parameter(1, 1, 1) = roks_parameter(3) ! aoo
409 scf_control%roks_parameter(1, 1, 2) = roks_parameter(4) ! boo
410 scf_control%roks_parameter(0, 0, 1) = roks_parameter(5) ! avv
411 scf_control%roks_parameter(0, 0, 2) = roks_parameter(6) ! bvv
412 END IF
413 END SELECT
414
415 ! should be moved to printkey
416 CALL section_vals_val_get(scf_section, "eps_lumo", r_val=scf_control%eps_lumos)
417 CALL section_vals_val_get(scf_section, "max_iter_lumo", i_val=scf_control%max_iter_lumos)
418
419 ! Extra MOs, e.g. for smearing
420 CALL section_vals_val_get(scf_section, "added_mos", i_vals=added_mos)
421 cpassert(ASSOCIATED(added_mos))
422 IF (SIZE(added_mos) > 0) THEN
423 scf_control%added_mos(1) = added_mos(1)
424 IF (SIZE(added_mos) > 1) THEN
425 scf_control%added_mos(2) = added_mos(2)
426 END IF
427 END IF
428
429 CALL section_vals_val_get(scf_section, "max_scf_history", i_val=scf_control%max_scf_hist)
430 CALL section_vals_val_get(scf_section, "eps_scf_history", r_val=scf_control%eps_scf_hist)
431
432 IF (scf_control%level_shift /= 0.0_dp) scf_control%use_cholesky = .false.
433
434 ! Outer SCF subsection
435 outer_scf_section => section_vals_get_subs_vals(scf_section, "OUTER_SCF")
436 CALL outer_scf_read_parameters(scf_control%outer_scf, outer_scf_section)
437
438 smear_section => section_vals_get_subs_vals(scf_section, "SMEAR")
439 CALL init_smear(scf_control%smear)
440 CALL read_smear_section(scf_control%smear, smear_section)
441
442 do_mixing = .false.
443 mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
444 CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
445 l_val=do_mixing)
446 IF (do_mixing) THEN
447 CALL section_vals_val_get(mixing_section, "METHOD", &
448 i_val=scf_control%mixing_method)
449 CALL section_vals_val_get(mixing_section, "NMIXING", i_val=scf_control%nmixing)
450 END IF ! do mixing
451
452 CALL timestop(handle)
453
454 END SUBROUTINE scf_c_read_parameters
455
456! **************************************************************************************************
457!> \brief ...
458!> \param smear ...
459! **************************************************************************************************
460 SUBROUTINE init_smear(smear)
461 TYPE(smear_type), POINTER :: smear
462
463 cpassert(.NOT. ASSOCIATED(smear))
464 ALLOCATE (smear)
465 smear%do_smear = .false.
466 smear%method = smear_energy_window
467 smear%electronic_temperature = 0.0_dp
468 smear%eps_fermi_dirac = 1.0e-5_dp
469 smear%fixed_mag_mom = -100.0_dp
470 smear%window_size = 0.0_dp
471 NULLIFY (smear%list)
472 END SUBROUTINE init_smear
473
474! **************************************************************************************************
475!> \brief ...
476!> \param smear ...
477!> \param smear_section ...
478! **************************************************************************************************
479 SUBROUTINE read_smear_section(smear, smear_section)
480 TYPE(smear_type), POINTER :: smear
481 TYPE(section_vals_type), POINTER :: smear_section
482
483 REAL(kind=dp), DIMENSION(:), POINTER :: r_vals
484
485 NULLIFY (r_vals)
486
487 CALL section_vals_val_get(smear_section, "_SECTION_PARAMETERS_", &
488 l_val=smear%do_smear)
489 IF (smear%do_smear) THEN
490 CALL section_vals_val_get(smear_section, "METHOD", &
491 i_val=smear%method)
492 CALL section_vals_val_get(smear_section, "ELECTRONIC_TEMPERATURE", &
493 r_val=smear%electronic_temperature)
494 CALL section_vals_val_get(smear_section, "EPS_FERMI_DIRAC", &
495 r_val=smear%eps_fermi_dirac)
496 CALL section_vals_val_get(smear_section, "WINDOW_SIZE", &
497 r_val=smear%window_size)
498 IF (smear%method == smear_list) THEN
499 CALL section_vals_val_get(smear_section, "LIST", &
500 r_vals=r_vals)
501 cpassert(ASSOCIATED(r_vals))
502 ALLOCATE (smear%list(SIZE(r_vals)))
503 smear%list = r_vals
504 END IF
505 CALL section_vals_val_get(smear_section, "FIXED_MAGNETIC_MOMENT", &
506 r_val=smear%fixed_mag_mom)
507 END IF ! do smear
508 END SUBROUTINE read_smear_section
509
510! **************************************************************************************************
511!> \brief writes out the scf parameters
512!> \param scf_control the object you want to print
513!> \param dft_section ...
514!> \par History
515!> 05.2001 created [Matthias]
516!> 09.2002 created separated scf_control type [fawzi]
517!> \author Matthias Krack
518! **************************************************************************************************
519 SUBROUTINE scf_c_write_parameters(scf_control, dft_section)
520
521 TYPE(scf_control_type), INTENT(IN) :: scf_control
522 TYPE(section_vals_type), POINTER :: dft_section
523
524 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_c_write_parameters'
525
526 INTEGER :: handle, output_unit, roks_scheme
527 LOGICAL :: roks
528 REAL(kind=dp) :: elec_temp
529 TYPE(cp_logger_type), POINTER :: logger
530 TYPE(enumeration_type), POINTER :: enum
531 TYPE(keyword_type), POINTER :: keyword
532 TYPE(section_type), POINTER :: section
533 TYPE(section_vals_type), POINTER :: scf_section
534
535 CALL timeset(routinen, handle)
536
537 NULLIFY (logger)
538 logger => cp_get_default_logger()
539
540 NULLIFY (scf_section)
541 NULLIFY (section)
542
543 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
544 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
545 extension=".scfLog")
546
547 IF (output_unit > 0) THEN
548
549 IF (scf_control%max_scf > 0) THEN
550
551 CALL create_scf_section(section)
552
553 keyword => section_get_keyword(section, "SCF_GUESS")
554 CALL keyword_get(keyword, enum=enum)
555
556 WRITE (unit=output_unit, &
557 fmt="(/,/,T2,A,T25,A,T51,A30,/,T25,56('-'),3(/,T25,A,T76,I5),/, "// &
558 "T25,56('-'),4(/,T25,A,T72,ES9.2),/,T25,56('-'), "// &
559 "1(/,T25,A,T71,F10.6))") &
560 "SCF PARAMETERS", &
561 "Density guess: ", adjustr(trim(enum_i2c(enum, scf_control%density_guess))), &
562 "max_scf: ", scf_control%max_scf, &
563 "max_scf_history: ", scf_control%max_scf_hist, &
564 "max_diis: ", scf_control%max_diis, &
565 "eps_scf: ", scf_control%eps_scf, &
566 "eps_scf_history: ", scf_control%eps_scf_hist, &
567 "eps_diis: ", scf_control%eps_diis, &
568 "eps_eigval: ", scf_control%eps_eigval, &
569 "level_shift [a.u.]:", scf_control%level_shift
570 IF (sum(abs(scf_control%added_mos)) > 0) THEN
571 WRITE (unit=output_unit, fmt="(T25,A,T71,2I5)") &
572 "added MOs ", scf_control%added_mos
573 END IF
574
575 IF (scf_control%diagonalization%mom) THEN
576 ! TODO extend the output with further parameters
577 WRITE (unit=output_unit, fmt="(T25,A)") "MOM enabled"
578 END IF
579
580 IF (scf_control%mixing_method > 0 .AND. .NOT. scf_control%use_ot) THEN
581 keyword => section_get_keyword(section, "MIXING%METHOD")
582 CALL keyword_get(keyword, enum=enum)
583 WRITE (unit=output_unit, fmt="(T25,A,/,T25,A,T51,A30)") &
584 repeat("-", 56), &
585 "Mixing method: ", adjustr(trim(enum_i2c(enum, scf_control%mixing_method)))
586 IF (scf_control%mixing_method > 1) THEN
587 WRITE (unit=output_unit, fmt="(T47,A34)") "charge density mixing in g-space"
588 END IF
589 END IF
590 IF (scf_control%smear%do_smear) THEN
591 keyword => section_get_keyword(section, "SMEAR%METHOD")
592 CALL keyword_get(keyword, enum=enum)
593 WRITE (unit=output_unit, fmt="(T25,A,/,T25,A,T51,A30)") &
594 repeat("-", 56), &
595 "Smear method: ", adjustr(trim(enum_i2c(enum, scf_control%smear%method)))
596 SELECT CASE (scf_control%smear%method)
597 CASE (smear_fermi_dirac)
598 elec_temp = cp_unit_from_cp2k(scf_control%smear%electronic_temperature, &
599 "K")
600 WRITE (unit=output_unit, fmt="(T25,A,T61,F20.1)") &
601 "Electronic temperature [K]:", elec_temp
602 WRITE (unit=output_unit, fmt="(T25,A,T71,ES10.2)") &
603 "Electronic temperature [a.u.]:", scf_control%smear%electronic_temperature, &
604 "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
605 IF (scf_control%smear%fixed_mag_mom > 0.0_dp) WRITE (unit=output_unit, fmt="(T25,A,F10.5)") &
606 "Spin channel alpha and spin channel beta are smeared independently, keeping"// &
607 " fixed difference in number of electrons equal to ", scf_control%smear%fixed_mag_mom
608 CASE (smear_energy_window)
609 WRITE (unit=output_unit, fmt="(T25,A,T71,F10.6)") &
610 "Smear window [a.u.]: ", scf_control%smear%window_size
611 END SELECT
612 END IF
613
614 CALL section_vals_val_get(dft_section, "ROKS", l_val=roks)
615 IF (roks .AND. (.NOT. scf_control%use_ot)) THEN
616 CALL section_vals_val_get(scf_section, "ROKS_SCHEME", &
617 i_val=roks_scheme)
618 keyword => section_get_keyword(section, "ROKS_SCHEME")
619 CALL keyword_get(keyword, enum=enum)
620 WRITE (unit=output_unit, fmt="(T25,A,/,T25,A,T51,A30)") &
621 repeat("-", 56), &
622 "ROKS scheme:", adjustr(trim(enum_i2c(enum, roks_scheme)))
623 SELECT CASE (roks_scheme)
624 CASE (general_roks)
625 WRITE (unit=output_unit, fmt="(T25,A,T71,F10.6)") &
626 "ROKS parameter f:", scf_control%roks_f
627 CASE (high_spin_roks)
628 WRITE (unit=output_unit, &
629 fmt="(T25,A,6(/,T25,A,T71,F10.6))") &
630 "ROKS parameters: a)lpha, b)eta; c)losed, o)pen, v)irtual", &
631 "acc", scf_control%roks_parameter(2, 2, 1), &
632 "bcc", scf_control%roks_parameter(2, 2, 2), &
633 "aoo", scf_control%roks_parameter(1, 1, 1), &
634 "boo", scf_control%roks_parameter(1, 1, 2), &
635 "avv", scf_control%roks_parameter(0, 0, 1), &
636 "bvv", scf_control%roks_parameter(0, 0, 2)
637 END SELECT
638 END IF
639 CALL section_release(section)
640
641 IF (scf_control%outer_scf%have_scf) THEN
642 WRITE (output_unit, "(T25,56('-'),/,T25,A)") "Outer loop SCF in use "
643 SELECT CASE (scf_control%outer_scf%type)
644 CASE (outer_scf_none)
645 WRITE (output_unit, '(T25,A)') "No variables optimised in outer loop"
646 CASE (outer_scf_ddapc_constraint)
647 WRITE (output_unit, '(T25,A)') "DDAPC constraint enforced"
648 CASE (outer_scf_s2_constraint)
649 WRITE (output_unit, '(T25,A)') "S2 constraint enforced"
650 CASE (outer_scf_basis_center_opt)
651 WRITE (output_unit, '(T25,A)') "Floating basis function optimization enforced"
652 CASE (outer_scf_cdft_constraint)
653 cpabort("CDFT constraints must be defined in QS&CDFT")
654 CASE DEFAULT
655 cpabort("")
656 END SELECT
657 WRITE (output_unit, '(T25,A,T72,ES9.2)') "eps_scf", scf_control%outer_scf%eps_scf
658 WRITE (output_unit, '(T25,A,T72,I9)') "max_scf", scf_control%outer_scf%max_scf
659 SELECT CASE (scf_control%outer_scf%optimizer)
660 CASE (outer_scf_optimizer_none)
661 WRITE (output_unit, '(T25,A)') "No outer loop optimization"
662 CASE (outer_scf_optimizer_sd)
663 WRITE (output_unit, '(T25,A)') "Steepest descent optimization"
664 CASE (outer_scf_optimizer_bisect)
665 WRITE (output_unit, '(T25,A)') "Gradient bisection"
666 WRITE (output_unit, '(T25,A,T72,I9)') "bisect_trust_count", scf_control%outer_scf%bisect_trust_count
667 CASE (outer_scf_optimizer_diis)
668 WRITE (output_unit, '(T25,A)') "DIIS optimization"
669 WRITE (output_unit, '(T25,A,T72,I9)') "DIIS buffer length", &
670 scf_control%outer_scf%diis_buffer_length
671 CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
672 outer_scf_optimizer_newton_ls)
673 cpabort("Selected optimizer only compatible with CDFT")
674 CASE (outer_scf_optimizer_secant)
675 WRITE (output_unit, '(T25,A)') "Optimization with the secant method"
676 CASE DEFAULT
677 cpabort("")
678 END SELECT
679 WRITE (output_unit, '(T25,A,T72,ES9.2)') "step_size", scf_control%outer_scf%step_size
680 ELSE
681 WRITE (output_unit, "(T25,56('-'),/,T25,A)") "No outer SCF"
682 END IF
683
684 END IF ! max_scf > 0
685
686 END IF ! output_unit > 0
687
688 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
689 "PRINT%PROGRAM_RUN_INFO")
690
691 CALL timestop(handle)
692
693 END SUBROUTINE scf_c_write_parameters
694
695! **************************************************************************************************
696
697! **************************************************************************************************
698!> \brief ...
699!> \param settings ...
700!> \param scf_section ...
701! **************************************************************************************************
702 SUBROUTINE ot_diag_read_input(settings, scf_section)
703 TYPE(qs_ot_settings_type) :: settings
704 TYPE(section_vals_type), POINTER :: scf_section
705
706 CHARACTER(len=*), PARAMETER :: routinen = 'ot_diag_read_input'
707
708 INTEGER :: handle, output_unit
709 LOGICAL :: explicit
710 TYPE(cp_logger_type), POINTER :: logger
711 TYPE(section_vals_type), POINTER :: ot_section
712
713 CALL timeset(routinen, handle)
714
715 logger => cp_get_default_logger()
716 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
717 extension=".log")
718
719 ! decide default settings
720 CALL qs_ot_settings_init(settings)
721
722 ! use ot input new style
723 ot_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%OT")
724 CALL section_vals_get(ot_section, explicit=explicit)
725
726 CALL ot_readwrite_input(settings, ot_section, output_unit)
727
728 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
729 "PRINT%PROGRAM_RUN_INFO")
730
731 CALL timestop(handle)
732
733 END SUBROUTINE ot_diag_read_input
734
735! **************************************************************************************************
736
737END MODULE scf_control_types
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_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:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1179
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:891
input_constants::outer_scf_optimizer_sd
integer, parameter, public outer_scf_optimizer_sd
Definition input_constants.F:727
input_constants::outer_scf_optimizer_bisect
integer, parameter, public outer_scf_optimizer_bisect
Definition input_constants.F:727
input_constants::outer_scf_optimizer_secant
integer, parameter, public outer_scf_optimizer_secant
Definition input_constants.F:727
input_constants::smear_energy_window
integer, parameter, public smear_energy_window
Definition input_constants.F:891
input_constants::outer_scf_cdft_constraint
integer, parameter, public outer_scf_cdft_constraint
Definition input_constants.F:718
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:727
input_constants::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:201
input_constants::outer_scf_basis_center_opt
integer, parameter, public outer_scf_basis_center_opt
Definition input_constants.F:718
input_constants::direct_p_mix
integer, parameter, public direct_p_mix
Definition input_constants.F:897
input_constants::outer_scf_s2_constraint
integer, parameter, public outer_scf_s2_constraint
Definition input_constants.F:718
input_constants::ot_algo_taylor_or_diag
integer, parameter, public ot_algo_taylor_or_diag
Definition input_constants.F:510
input_constants::smear_list
integer, parameter, public smear_list
Definition input_constants.F:891
input_constants::high_spin_roks
integer, parameter, public high_spin_roks
Definition input_constants.F:777
input_constants::diag_ot
integer, parameter, public diag_ot
Definition input_constants.F:525
input_constants::outer_scf_ddapc_constraint
integer, parameter, public outer_scf_ddapc_constraint
Definition input_constants.F:718
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:727
input_constants::outer_scf_optimizer_none
integer, parameter, public outer_scf_optimizer_none
Definition input_constants.F:727
input_constants::outer_scf_optimizer_newton
integer, parameter, public outer_scf_optimizer_newton
Definition input_constants.F:727
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:777
input_constants::outer_scf_none
integer, parameter, public outer_scf_none
Definition input_constants.F:718
input_constants::outer_scf_optimizer_diis
integer, parameter, public outer_scf_optimizer_diis
Definition input_constants.F:727
input_cp2k_dft
function that build the dft section of the input
Definition input_cp2k_dft.F:14
input_cp2k_dft::create_scf_section
subroutine, public create_scf_section(section)
creates the structure of the section with the DFT SCF parameters
Definition input_cp2k_dft.F:5029
input_enumeration_types
represents an enumeration, i.e. a mapping between integers and strings
Definition input_enumeration_types.F:14
input_enumeration_types::enum_i2c
character(len=default_string_length) function, public enum_i2c(enum, i)
maps an integer to a string
Definition input_enumeration_types.F:152
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_get
subroutine, public keyword_get(keyword, names, usage, description, type_of_var, n_var, default_value, lone_keyword_value, repeats, enum, citations)
...
Definition input_keyword_types.F:467
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:724
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:231
input_section_types::section_get_keyword
recursive type(keyword_type) function, pointer, public section_get_keyword(section, keyword_name)
returns the requested keyword
Definition input_section_types.F:471
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24
outer_scf_control_types
parameters that control the outer loop of an SCF iteration
Definition outer_scf_control_types.F:14
outer_scf_control_types::outer_scf_read_parameters
subroutine, public outer_scf_read_parameters(outer_scf, outer_scf_section)
reads the parameters of the outer_scf section into the given outer_scf
Definition outer_scf_control_types.F:101
qs_cdft_opt_types
Control parameters for optimizers that work with CDFT constraints.
Definition qs_cdft_opt_types.F:14
qs_cdft_opt_types::cdft_opt_type_release
subroutine, public cdft_opt_type_release(cdft_opt_control)
releases the CDFT optimizer control object
Definition qs_cdft_opt_types.F:134
qs_ot_types
orbital transformations
Definition qs_ot_types.F:15
qs_ot_types::qs_ot_settings_init
subroutine, public qs_ot_settings_init(settings)
sets default values for the settings type
Definition qs_ot_types.F:215
qs_ot_types::ot_readwrite_input
subroutine, public ot_readwrite_input(settings, ot_section, output_unit)
...
Definition qs_ot_types.F:733
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
scf_control_types::scf_c_read_parameters
subroutine, public scf_c_read_parameters(scf_control, inp_section)
reads the parameters of the scf section into the given scf_control
Definition scf_control_types.F:299
scf_control_types::scf_c_release
subroutine, public scf_c_release(scf_control)
releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
Definition scf_control_types.F:271
scf_control_types::scf_c_write_parameters
subroutine, public scf_c_write_parameters(scf_control, dft_section)
writes out the scf parameters
Definition scf_control_types.F:520
scf_control_types::scf_c_create
subroutine, public scf_c_create(scf_control)
allocates and initializes an scf control object with the default values
Definition scf_control_types.F:153
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
input_enumeration_types::enumeration_type
Definition input_enumeration_types.F:43
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
outer_scf_control_types::outer_scf_control_type
contains the parameters needed by a scf run
Definition outer_scf_control_types.F:63
qs_ot_types::qs_ot_settings_type
Definition qs_ot_types.F:65
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