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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 2000-2026 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, no_guess, no_mix, &
26 ot_algo_taylor_or_diag, outer_scf_basis_center_opt, outer_scf_cdft_constraint, &
27 outer_scf_ddapc_constraint, outer_scf_none, outer_scf_optimizer_bisect, &
28 outer_scf_optimizer_broyden, outer_scf_optimizer_diis, outer_scf_optimizer_newton, &
29 outer_scf_optimizer_newton_ls, outer_scf_optimizer_none, outer_scf_optimizer_sd, &
30 outer_scf_optimizer_secant, outer_scf_s2_constraint, smear_energy_window, &
31 smear_fermi_dirac, smear_gaussian, smear_list, smear_mp, smear_mv
32 USE input_cp2k_scf, ONLY: create_scf_section
33 USE input_enumeration_types, ONLY: enum_i2c,&
34 enumeration_type
35 USE input_keyword_types, ONLY: keyword_get,&
36 keyword_type
37 USE input_section_types, ONLY: section_get_keyword,&
38 section_release,&
39 section_type,&
40 section_vals_get,&
41 section_vals_get_subs_vals,&
42 section_vals_type,&
43 section_vals_val_get
44 USE kinds, ONLY: dp
45 USE outer_scf_control_types, ONLY: outer_scf_control_type,&
46 outer_scf_read_parameters
47 USE qs_cdft_opt_types, ONLY: cdft_opt_type_release
48 USE qs_ot_types, ONLY: ot_readwrite_input,&
49 qs_ot_settings_init,&
50 qs_ot_settings_type
51#include "./base/base_uses.f90"
52
53 IMPLICIT NONE
54
55 PRIVATE
56
57 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'scf_control_types'
58 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
59
60 ! Public data types
61
62 PUBLIC :: scf_control_type, &
63 smear_type
64
65 ! Public subroutines
66
67 PUBLIC :: scf_c_create, &
68 scf_c_read_parameters, &
69 scf_c_release, &
70 scf_c_write_parameters
71
72! **************************************************************************************************
73!> \brief contains the parameters needed by a scf run
74!> \param density_guess how to choose the initial density
75!> (CORE,RANDOM,RESTART,ATOMIC,FROZEN)
76!> \param eps_eigval wanted error on the eigenvalues
77!> \param eps_scf whanted error on the whole scf
78!> \param level_shift amount of level shift
79!> \param p_mix how to mix the new and old densities in non diss iterations
80!> \param eps_lumos error on the lumos calculated at the end of the scf
81!> \param max_iter_lumus maxumum number of iterations used to calculate
82!> the lumos at the end of the scf
83!> \param max_scf max scf iterations
84!> \param added_mos additional number of MOs that might be used in the SCF
85!> \param step_size the optimizer step size
86!> \param cdft_opt_control settings for optimizers that work only together with CDFT constraints
87!> \par History
88!> 09.2002 created [fawzi]
89!> \author Fawzi Mohamed
90! **************************************************************************************************
91 TYPE smear_type
92 LOGICAL :: do_smear = .false.
93 LOGICAL :: common_mu = .false.
94 INTEGER :: method = -1
95 REAL(kind=dp) :: electronic_temperature = -1.0_dp, &
96 fixed_mag_mom = -1.0_dp, &
97 eps_fermi_dirac = -1.0_dp, &
98 window_size = -1.0_dp, &
99 smearing_width = -1.0_dp
100 REAL(kind=dp), DIMENSION(:), POINTER :: list => null()
101 END TYPE smear_type
102
103 TYPE diagonalization_type
104 INTEGER :: method = -1
105 REAL(kind=dp) :: eps_jacobi = -1.0_dp
106 REAL(kind=dp) :: jacobi_threshold = -1.0_dp
107 INTEGER :: max_iter = -1, nkrylov = -1, nblock_krylov = -1
108 ! Maximum Overlap Method
109 LOGICAL :: mom = .false., mom_didguess = .false.
110 INTEGER :: mom_proj_formula = -1
111 ! indices of de-occupied and newly occupied alpha / beta molecular orbitals
112 INTEGER, DIMENSION(:), POINTER :: mom_deocca => null(), mom_deoccb => null(), &
113 mom_occa => null(), mom_occb => null()
114 ! determines on SCF which iteration MOM will be switched on;
115 ! since MOs from the previous iteration should be available, it might be at least
116 ! 1 when wave-function has been read from restart file, or
117 ! 2 when the atomic guess method has been used
118 INTEGER :: mom_start = -1
119 INTEGER :: mom_type = -1
120 REAL(kind=dp) :: eps_iter = -1.0_dp
121 REAL(kind=dp) :: eps_adapt = -1.0_dp
122 TYPE(qs_ot_settings_type) :: ot_settings = qs_ot_settings_type()
123 END TYPE diagonalization_type
124
125 TYPE scf_control_type
126 TYPE(outer_scf_control_type) :: outer_scf = outer_scf_control_type()
127 TYPE(smear_type), POINTER :: smear => null()
128 TYPE(diagonalization_type) :: diagonalization = diagonalization_type()
129 INTEGER :: density_guess = -1, mixing_method = -1
130 REAL(kind=dp) :: eps_eigval = -1.0_dp, eps_scf = -1.0_dp, eps_scf_hist = -1.0_dp, &
131 level_shift = -1.0_dp, &
132 eps_lumos = -1.0_dp, eps_diis = -1.0_dp
133 INTEGER :: max_iter_lumos = -1, max_diis = -1, nmixing = -1
134 INTEGER :: max_scf = -1, max_scf_hist = -1, &
135 maxl = -1, nkind = -1
136 LOGICAL :: do_diag_sub = .false., &
137 use_cholesky = .false., use_ot = .false., &
138 use_diag = .false., do_outer_scf_reortho = .false., &
139 ignore_convergence_failure = .false.
140 LOGICAL :: force_scf_calculation = .false.
141 LOGICAL :: non_selfconsistent = .false.
142 INTEGER, DIMENSION(2) :: added_mos = -1
143 INTEGER :: roks_scheme = -1
144 REAL(kind=dp) :: roks_f = -1.0_dp
145 REAL(kind=dp), DIMENSION(0:2, 0:2, 1:2) :: roks_parameter = -1.0_dp
146 END TYPE scf_control_type
147
148CONTAINS
149
150! **************************************************************************************************
151!> \brief allocates and initializes an scf control object with the default values
152!> \param scf_control the object to initialize
153!> \par History
154!> 09.2002 created [fawzi]
155!> - Default ROKS parameters added (05.04.06,MK)
156!> \author Fawzi Mohamed
157! **************************************************************************************************
158 SUBROUTINE scf_c_create(scf_control)
159
160 TYPE(scf_control_type), INTENT(INOUT) :: scf_control
161
162 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_c_create'
163
164 INTEGER :: handle
165
166 CALL timeset(routinen, handle)
167
168 ! Load the default values
169
170 IF (scf_control%non_selfconsistent) THEN
171 scf_control%density_guess = no_guess
172 ELSE
173 scf_control%density_guess = atomic_guess
174 END IF
175 scf_control%eps_eigval = 1.0e-5_dp
176 scf_control%eps_scf = 1.0e-5_dp
177 scf_control%eps_scf_hist = 0.0_dp
178 scf_control%eps_lumos = 1.0e-5_dp
179 scf_control%max_iter_lumos = 2999
180 scf_control%eps_diis = 0.1_dp
181 scf_control%level_shift = 0.0_dp
182 scf_control%max_diis = 4
183 scf_control%max_scf = 50
184 scf_control%nmixing = 2
185 scf_control%use_cholesky = .true.
186 scf_control%use_diag = .true.
187 scf_control%do_diag_sub = .false.
188 scf_control%use_ot = .false.
189 scf_control%ignore_convergence_failure = .false.
190 scf_control%force_scf_calculation = .false.
191 scf_control%do_outer_scf_reortho = .true.
192 scf_control%max_diis = 4
193 scf_control%eps_diis = 0.1_dp
194 scf_control%added_mos(:) = 0
195 scf_control%max_scf_hist = 0
196
197 !Mixing
198 IF (scf_control%non_selfconsistent) THEN
199 scf_control%mixing_method = no_mix
200 ELSE
201 scf_control%mixing_method = direct_p_mix
202 END IF
203
204 ! Diagonalization
205 scf_control%diagonalization%method = 0
206 scf_control%diagonalization%eps_jacobi = 0.0_dp
207 scf_control%diagonalization%jacobi_threshold = 1.0e-7_dp
208 scf_control%diagonalization%max_iter = 0
209 scf_control%diagonalization%eps_iter = 0.0_dp
210 scf_control%diagonalization%eps_adapt = 0.0_dp
211 scf_control%diagonalization%nkrylov = 0
212 scf_control%diagonalization%nblock_krylov = 0
213 CALL qs_ot_settings_init(scf_control%diagonalization%ot_settings)
214
215 scf_control%diagonalization%mom = .false.
216 scf_control%diagonalization%mom_didguess = .false.
217 scf_control%diagonalization%mom_proj_formula = 0
218 NULLIFY (scf_control%diagonalization%mom_deoccA)
219 NULLIFY (scf_control%diagonalization%mom_deoccB)
220 NULLIFY (scf_control%diagonalization%mom_occA)
221 NULLIFY (scf_control%diagonalization%mom_occB)
222 scf_control%diagonalization%mom_start = 0
223
224 ! ROKS
225
226 scf_control%roks_scheme = high_spin_roks
227 scf_control%roks_f = 0.5_dp
228
229 ! Initialize the diagonal blocks with the default ROKS parameters
230 ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
231
232 scf_control%roks_parameter(0, 0, 1) = 1.5_dp ! avv
233 scf_control%roks_parameter(0, 0, 2) = -0.5_dp ! bvv
234 scf_control%roks_parameter(1, 1, 1) = 0.5_dp ! aoo
235 scf_control%roks_parameter(1, 1, 2) = 0.5_dp ! boo
236 scf_control%roks_parameter(2, 2, 1) = -0.5_dp ! acc
237 scf_control%roks_parameter(2, 2, 2) = 1.5_dp ! bcc
238
239 ! Initialize off-diagonal blocks (fixed)
240
241 scf_control%roks_parameter(0, 1, 1) = 1.0_dp ! avo
242 scf_control%roks_parameter(0, 1, 2) = 0.0_dp ! bvo
243 scf_control%roks_parameter(0, 2, 1) = 0.5_dp ! avc
244 scf_control%roks_parameter(0, 2, 2) = 0.5_dp ! bvc
245 scf_control%roks_parameter(1, 2, 1) = 0.0_dp ! aoc
246 scf_control%roks_parameter(1, 2, 2) = 1.0_dp ! boc
247
248 ! Symmetry enforces
249
250 scf_control%roks_parameter(1, 0, 1) = scf_control%roks_parameter(0, 1, 1) ! aov
251 scf_control%roks_parameter(1, 0, 2) = scf_control%roks_parameter(0, 1, 2) ! bov
252 scf_control%roks_parameter(2, 0, 1) = scf_control%roks_parameter(0, 2, 1) ! acv
253 scf_control%roks_parameter(2, 0, 2) = scf_control%roks_parameter(0, 2, 2) ! bcv
254 scf_control%roks_parameter(2, 1, 1) = scf_control%roks_parameter(1, 2, 1) ! aco
255 scf_control%roks_parameter(2, 1, 2) = scf_control%roks_parameter(1, 2, 2) ! bco
256
257 ! Outer SCF default settings
258
259 scf_control%outer_scf%have_scf = .false.
260 scf_control%outer_scf%max_scf = 0
261 scf_control%outer_scf%eps_scf = 0.0_dp
262 scf_control%outer_scf%step_size = 0.0_dp
263 scf_control%outer_scf%type = -1
264 scf_control%outer_scf%optimizer = -1
265 scf_control%outer_scf%diis_buffer_length = -1
266 NULLIFY (scf_control%outer_scf%cdft_opt_control)
267
268 ! Smearing of the MO occupations
269
270 NULLIFY (scf_control%smear)
271
272 CALL timestop(handle)
273
274 END SUBROUTINE scf_c_create
275
276! **************************************************************************************************
277!> \brief releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
278!> \param scf_control the object to free
279!> \par History
280!> 09.2002 created [fawzi]
281!> \author Fawzi Mohamed
282!> \note
283!> at the moment does nothing
284! **************************************************************************************************
285 SUBROUTINE scf_c_release(scf_control)
286
287 TYPE(scf_control_type), INTENT(INOUT) :: scf_control
288
289 IF (ASSOCIATED(scf_control%smear%list)) THEN
290 DEALLOCATE (scf_control%smear%list)
291 END IF
292 DEALLOCATE (scf_control%smear)
293
294 IF (ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) &
295 CALL cdft_opt_type_release(scf_control%outer_scf%cdft_opt_control)
296
297 ! Maximum overlap method orbital indices lists
298 ! mom_deoccA, mom_deoccB, mom_occA, mom_occB
299 ! points to memory allocated by input file parser,
300 ! so they do not have to be deallocated
301
302 END SUBROUTINE scf_c_release
303
304! **************************************************************************************************
305!> \brief reads the parameters of the scf section into the given scf_control
306!> \param scf_control the object that wil contain the values read
307!> \param inp_section ...
308!> \par History
309!> 05.2001 created [Matthias]
310!> 09.2002 creaded separated scf_control type [fawzi]
311!> \author Matthias Krack
312! **************************************************************************************************
313 SUBROUTINE scf_c_read_parameters(scf_control, inp_section)
314
315 TYPE(scf_control_type), INTENT(INOUT) :: scf_control
316 TYPE(section_vals_type), POINTER :: inp_section
317
318 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_c_read_parameters'
319
320 INTEGER :: cholesky_flag, handle, ialgo
321 INTEGER, DIMENSION(:), POINTER :: added_mos
322 LOGICAL :: do_mixing, explicit
323 REAL(kind=dp), DIMENSION(:), POINTER :: roks_parameter
324 TYPE(section_vals_type), POINTER :: mixing_section, outer_scf_section, &
325 scf_section, smear_section
326
327 CALL timeset(routinen, handle)
328
329 scf_section => section_vals_get_subs_vals(inp_section, "SCF")
330 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%_SECTION_PARAMETERS_", &
331 l_val=scf_control%use_diag)
332 IF (scf_control%use_diag) THEN
333 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%_SECTION_PARAMETERS_", &
334 l_val=scf_control%do_diag_sub)
335 END IF
336 CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=scf_control%use_ot)
337 IF (scf_control%use_diag .AND. scf_control%use_ot) THEN
338 ! don't allow both options to be true
339 cpabort("Don't activate OT and Diagonaliztion together")
340 ELSEIF (.NOT. (scf_control%use_diag .OR. scf_control%use_ot)) THEN
341 ! set default to diagonalization
342 scf_control%use_diag = .true.
343 END IF
344 CALL section_vals_val_get(scf_section, "OT%ALGORITHM", i_val=ialgo)
345 scf_control%do_outer_scf_reortho = ialgo == ot_algo_taylor_or_diag
346 CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess)
347 CALL section_vals_val_get(scf_section, "eps_eigval", r_val=scf_control%eps_eigval)
348 CALL section_vals_val_get(scf_section, "cholesky", i_val=cholesky_flag)
349 IF (scf_control%use_ot) THEN
350 ! eps_diis default is 0 for OT
351 scf_control%eps_diis = 0.0_dp
352 CALL section_vals_val_get(scf_section, "EPS_DIIS", explicit=explicit)
353 IF (explicit) THEN
354 CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
355 END IF
356 ELSE
357 CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
358 END IF
359 IF (cholesky_flag > 0) THEN
360 scf_control%use_cholesky = .true.
361 END IF
362 CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure)
363 CALL section_vals_val_get(scf_section, "FORCE_SCF_CALCULATION", l_val=scf_control%force_scf_calculation)
364 CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf)
365 CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift)
366 CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis)
367 CALL section_vals_val_get(scf_section, "max_scf", i_val=scf_control%max_scf)
368
369 ! Diagonaliztion section
370 IF (scf_control%use_diag) THEN
371 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%ALGORITHM", &
372 i_val=scf_control%diagonalization%method)
373 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_JACOBI", &
374 r_val=scf_control%diagonalization%eps_jacobi)
375 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%JACOBI_THRESHOLD", &
376 r_val=scf_control%diagonalization%jacobi_threshold)
377 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
378 i_val=scf_control%diagonalization%max_iter)
379 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
380 r_val=scf_control%diagonalization%eps_iter)
381 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
382 r_val=scf_control%diagonalization%eps_adapt)
383 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
384 i_val=scf_control%diagonalization%nkrylov)
385 CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
386 i_val=scf_control%diagonalization%nblock_krylov)
387 IF (scf_control%diagonalization%method == diag_ot) THEN
388 ! read OT section
389 CALL ot_diag_read_input(scf_control%diagonalization%ot_settings, scf_section)
390 END IF
391 ! read maximum overlap method's parameters
392 CALL section_vals_val_get(scf_section, "MOM%_SECTION_PARAMETERS_", &
393 l_val=scf_control%diagonalization%MOM)
394 IF (scf_control%diagonalization%mom) THEN
395 CALL section_vals_val_get(scf_section, "MOM%MOM_TYPE", &
396 i_val=scf_control%diagonalization%mom_type)
397
398 CALL section_vals_val_get(scf_section, "MOM%START_ITER", &
399 i_val=scf_control%diagonalization%mom_start)
400
401 CALL section_vals_val_get(scf_section, "MOM%DEOCC_ALPHA", &
402 i_vals=scf_control%diagonalization%mom_deoccA)
403
404 CALL section_vals_val_get(scf_section, "MOM%DEOCC_BETA", &
405 i_vals=scf_control%diagonalization%mom_deoccB)
406
407 CALL section_vals_val_get(scf_section, "MOM%OCC_ALPHA", &
408 i_vals=scf_control%diagonalization%mom_occA)
409
410 CALL section_vals_val_get(scf_section, "MOM%OCC_BETA", &
411 i_vals=scf_control%diagonalization%mom_occB)
412
413 CALL section_vals_val_get(scf_section, "MOM%PROJ_FORMULA", &
414 i_val=scf_control%diagonalization%mom_proj_formula)
415 END IF
416 END IF
417
418 ! Read ROKS parameters
419 CALL section_vals_val_get(scf_section, "ROKS_SCHEME", i_val=scf_control%roks_scheme)
420
421 SELECT CASE (scf_control%roks_scheme)
422 CASE (general_roks)
423 ! Read parameters for the general ROKS scheme
424 CALL section_vals_val_get(scf_section, "ROKS_F", r_val=scf_control%roks_f)
425 CASE (high_spin_roks)
426 ! Read high-spin ROKS parameters for the diagonal block
427 ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
428 NULLIFY (roks_parameter)
429 CALL section_vals_val_get(scf_section, "ROKS_PARAMETERS", r_vals=roks_parameter)
430 IF (ASSOCIATED(roks_parameter)) THEN
431 scf_control%roks_parameter(2, 2, 1) = roks_parameter(1) ! acc
432 scf_control%roks_parameter(2, 2, 2) = roks_parameter(2) ! bcc
433 scf_control%roks_parameter(1, 1, 1) = roks_parameter(3) ! aoo
434 scf_control%roks_parameter(1, 1, 2) = roks_parameter(4) ! boo
435 scf_control%roks_parameter(0, 0, 1) = roks_parameter(5) ! avv
436 scf_control%roks_parameter(0, 0, 2) = roks_parameter(6) ! bvv
437 END IF
438 END SELECT
439
440 ! should be moved to printkey
441 CALL section_vals_val_get(scf_section, "eps_lumo", r_val=scf_control%eps_lumos)
442 CALL section_vals_val_get(scf_section, "max_iter_lumo", i_val=scf_control%max_iter_lumos)
443
444 ! Extra MOs, e.g. for smearing
445 CALL section_vals_val_get(scf_section, "added_mos", i_vals=added_mos)
446 cpassert(ASSOCIATED(added_mos))
447 IF (SIZE(added_mos) > 0) THEN
448 scf_control%added_mos(1) = added_mos(1)
449 IF (SIZE(added_mos) > 1) THEN
450 scf_control%added_mos(2) = added_mos(2)
451 END IF
452 END IF
453
454 CALL section_vals_val_get(scf_section, "max_scf_history", i_val=scf_control%max_scf_hist)
455 CALL section_vals_val_get(scf_section, "eps_scf_history", r_val=scf_control%eps_scf_hist)
456
457 IF (scf_control%level_shift /= 0.0_dp) scf_control%use_cholesky = .false.
458
459 ! Outer SCF subsection
460 outer_scf_section => section_vals_get_subs_vals(scf_section, "OUTER_SCF")
461 CALL outer_scf_read_parameters(scf_control%outer_scf, outer_scf_section)
462
463 smear_section => section_vals_get_subs_vals(scf_section, "SMEAR")
464 CALL init_smear(scf_control%smear)
465 CALL read_smear_section(scf_control%smear, smear_section)
466
467 do_mixing = .false.
468 mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
469 CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
470 l_val=do_mixing)
471 IF (do_mixing) THEN
472 CALL section_vals_val_get(mixing_section, "METHOD", &
473 i_val=scf_control%mixing_method)
474 CALL section_vals_val_get(mixing_section, "NMIXING", i_val=scf_control%nmixing)
475 END IF ! do mixing
476
477 CALL timestop(handle)
478
479 END SUBROUTINE scf_c_read_parameters
480
481! **************************************************************************************************
482!> \brief ...
483!> \param smear ...
484! **************************************************************************************************
485 SUBROUTINE init_smear(smear)
486 TYPE(smear_type), POINTER :: smear
487
488 cpassert(.NOT. ASSOCIATED(smear))
489 ALLOCATE (smear)
490 smear%do_smear = .false.
491 smear%method = smear_energy_window
492 smear%electronic_temperature = 0.0_dp
493 smear%eps_fermi_dirac = 1.0e-5_dp
494 smear%fixed_mag_mom = -100.0_dp
495 smear%window_size = 0.0_dp
496 smear%smearing_width = 0.0_dp
497 NULLIFY (smear%list)
498 END SUBROUTINE init_smear
499
500! **************************************************************************************************
501!> \brief ...
502!> \param smear ...
503!> \param smear_section ...
504! **************************************************************************************************
505 SUBROUTINE read_smear_section(smear, smear_section)
506 TYPE(smear_type), POINTER :: smear
507 TYPE(section_vals_type), POINTER :: smear_section
508
509 REAL(kind=dp), DIMENSION(:), POINTER :: r_vals
510
511 NULLIFY (r_vals)
512
513 CALL section_vals_val_get(smear_section, "_SECTION_PARAMETERS_", &
514 l_val=smear%do_smear)
515 IF (smear%do_smear) THEN
516 CALL section_vals_val_get(smear_section, "METHOD", &
517 i_val=smear%method)
518 CALL section_vals_val_get(smear_section, "ELECTRONIC_TEMPERATURE", &
519 r_val=smear%electronic_temperature)
520 CALL section_vals_val_get(smear_section, "EPS_FERMI_DIRAC", &
521 r_val=smear%eps_fermi_dirac)
522 CALL section_vals_val_get(smear_section, "WINDOW_SIZE", &
523 r_val=smear%window_size)
524 IF (smear%method == smear_gaussian .OR. &
525 smear%method == smear_mp .OR. &
526 smear%method == smear_mv) THEN
527 CALL section_vals_val_get(smear_section, "SIGMA", &
528 r_val=smear%smearing_width)
529 END IF
530 IF (smear%method == smear_list) THEN
531 CALL section_vals_val_get(smear_section, "LIST", &
532 r_vals=r_vals)
533 cpassert(ASSOCIATED(r_vals))
534 ALLOCATE (smear%list(SIZE(r_vals)))
535 smear%list = r_vals
536 END IF
537 CALL section_vals_val_get(smear_section, "FIXED_MAGNETIC_MOMENT", &
538 r_val=smear%fixed_mag_mom)
539 END IF ! do smear
540 END SUBROUTINE read_smear_section
541
542! **************************************************************************************************
543!> \brief writes out the scf parameters
544!> \param scf_control the object you want to print
545!> \param dft_section ...
546!> \par History
547!> 05.2001 created [Matthias]
548!> 09.2002 created separated scf_control type [fawzi]
549!> \author Matthias Krack
550! **************************************************************************************************
551 SUBROUTINE scf_c_write_parameters(scf_control, dft_section)
552
553 TYPE(scf_control_type), INTENT(IN) :: scf_control
554 TYPE(section_vals_type), POINTER :: dft_section
555
556 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_c_write_parameters'
557
558 INTEGER :: handle, output_unit, roks_scheme
559 LOGICAL :: roks
560 REAL(kind=dp) :: elec_temp
561 TYPE(cp_logger_type), POINTER :: logger
562 TYPE(enumeration_type), POINTER :: enum
563 TYPE(keyword_type), POINTER :: keyword
564 TYPE(section_type), POINTER :: section
565 TYPE(section_vals_type), POINTER :: scf_section
566
567 CALL timeset(routinen, handle)
568
569 NULLIFY (logger)
570 logger => cp_get_default_logger()
571
572 NULLIFY (scf_section)
573 NULLIFY (section)
574
575 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
576 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
577 extension=".scfLog")
578
579 IF (output_unit > 0) THEN
580
581 IF (scf_control%max_scf > 0) THEN
582
583 CALL create_scf_section(section)
584
585 keyword => section_get_keyword(section, "SCF_GUESS")
586 CALL keyword_get(keyword, enum=enum)
587
588 IF (.NOT. scf_control%non_selfconsistent .OR. scf_control%force_scf_calculation) THEN
589 WRITE (unit=output_unit, &
590 fmt="(/,/,T2,A,T25,A,T51,A30,/,T25,56('-'),3(/,T25,A,T76,I5),/, "// &
591 "T25,56('-'),4(/,T25,A,T72,ES9.2),/,T25,56('-'), "// &
592 "1(/,T25,A,T71,F10.6))") &
593 "SCF PARAMETERS", &
594 "Density guess: ", adjustr(trim(enum_i2c(enum, scf_control%density_guess))), &
595 "max_scf: ", scf_control%max_scf, &
596 "max_scf_history: ", scf_control%max_scf_hist, &
597 "max_diis: ", scf_control%max_diis, &
598 "eps_scf: ", scf_control%eps_scf, &
599 "eps_scf_history: ", scf_control%eps_scf_hist, &
600 "eps_diis: ", scf_control%eps_diis, &
601 "eps_eigval: ", scf_control%eps_eigval, &
602 "level_shift [a.u.]:", scf_control%level_shift
603 END IF
604
605 IF (sum(abs(scf_control%added_mos)) > 0) THEN
606 WRITE (unit=output_unit, fmt="(T25,A,T71,2I5)") &
607 "added MOs ", scf_control%added_mos
608 END IF
609
610 IF (scf_control%diagonalization%mom) THEN
611 ! TODO extend the output with further parameters
612 WRITE (unit=output_unit, fmt="(T25,A)") "MOM enabled"
613 END IF
614
615 IF (scf_control%mixing_method > 0 .AND. .NOT. scf_control%use_ot .AND. &
616 .NOT. scf_control%non_selfconsistent) THEN
617 keyword => section_get_keyword(section, "MIXING%METHOD")
618 CALL keyword_get(keyword, enum=enum)
619 WRITE (unit=output_unit, fmt="(T25,A,/,T25,A,T51,A30)") &
620 repeat("-", 56), &
621 "Mixing method: ", adjustr(trim(enum_i2c(enum, scf_control%mixing_method)))
622 IF (scf_control%mixing_method > 1) THEN
623 WRITE (unit=output_unit, fmt="(T47,A34)") "charge density mixing in g-space"
624 END IF
625 END IF
626 IF (scf_control%smear%do_smear) THEN
627 keyword => section_get_keyword(section, "SMEAR%METHOD")
628 CALL keyword_get(keyword, enum=enum)
629 WRITE (unit=output_unit, fmt="(T25,A,/,T25,A,T51,A30)") &
630 repeat("-", 56), &
631 "Smear method: ", adjustr(trim(enum_i2c(enum, scf_control%smear%method)))
632 SELECT CASE (scf_control%smear%method)
633 CASE (smear_fermi_dirac)
634 elec_temp = cp_unit_from_cp2k(scf_control%smear%electronic_temperature, &
635 "K")
636 WRITE (unit=output_unit, fmt="(T25,A,T61,F20.1)") &
637 "Electronic temperature [K]:", elec_temp
638 WRITE (unit=output_unit, fmt="(T25,A,T71,ES10.2)") &
639 "Electronic temperature [a.u.]:", scf_control%smear%electronic_temperature, &
640 "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
641 IF (scf_control%smear%fixed_mag_mom > 0.0_dp) WRITE (unit=output_unit, fmt="(T25,A,T61,F20.1)") &
642 "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
643 CASE (smear_gaussian, smear_mp, smear_mv)
644 WRITE (unit=output_unit, fmt="(T25,A,T71,ES10.2)") &
645 "Smearing width (sigma) [a.u.]:", scf_control%smear%smearing_width, &
646 "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
647 IF (scf_control%smear%fixed_mag_mom > 0.0_dp) &
648 WRITE (unit=output_unit, fmt="(T25,A,T61,F20.1)") &
649 "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
650 CASE (smear_energy_window)
651 WRITE (unit=output_unit, fmt="(T25,A,T71,F10.6)") &
652 "Smear window [a.u.]: ", scf_control%smear%window_size
653 END SELECT
654 END IF
655
656 CALL section_vals_val_get(dft_section, "ROKS", l_val=roks)
657 IF (roks .AND. (.NOT. scf_control%use_ot)) THEN
658 CALL section_vals_val_get(scf_section, "ROKS_SCHEME", &
659 i_val=roks_scheme)
660 keyword => section_get_keyword(section, "ROKS_SCHEME")
661 CALL keyword_get(keyword, enum=enum)
662 WRITE (unit=output_unit, fmt="(T25,A,/,T25,A,T51,A30)") &
663 repeat("-", 56), &
664 "ROKS scheme:", adjustr(trim(enum_i2c(enum, roks_scheme)))
665 SELECT CASE (roks_scheme)
666 CASE (general_roks)
667 WRITE (unit=output_unit, fmt="(T25,A,T71,F10.6)") &
668 "ROKS parameter f:", scf_control%roks_f
669 CASE (high_spin_roks)
670 WRITE (unit=output_unit, &
671 fmt="(T25,A,6(/,T25,A,T71,F10.6))") &
672 "ROKS parameters: a)lpha, b)eta; c)losed, o)pen, v)irtual", &
673 "acc", scf_control%roks_parameter(2, 2, 1), &
674 "bcc", scf_control%roks_parameter(2, 2, 2), &
675 "aoo", scf_control%roks_parameter(1, 1, 1), &
676 "boo", scf_control%roks_parameter(1, 1, 2), &
677 "avv", scf_control%roks_parameter(0, 0, 1), &
678 "bvv", scf_control%roks_parameter(0, 0, 2)
679 END SELECT
680 END IF
681 CALL section_release(section)
682
683 IF (scf_control%outer_scf%have_scf) THEN
684 WRITE (output_unit, "(T25,56('-'),/,T25,A)") "Outer loop SCF in use "
685 SELECT CASE (scf_control%outer_scf%type)
686 CASE (outer_scf_none)
687 WRITE (output_unit, '(T25,A)') "No variables optimised in outer loop"
688 CASE (outer_scf_ddapc_constraint)
689 WRITE (output_unit, '(T25,A)') "DDAPC constraint enforced"
690 CASE (outer_scf_s2_constraint)
691 WRITE (output_unit, '(T25,A)') "S2 constraint enforced"
692 CASE (outer_scf_basis_center_opt)
693 WRITE (output_unit, '(T25,A)') "Floating basis function optimization enforced"
694 CASE (outer_scf_cdft_constraint)
695 cpabort("CDFT constraints must be defined in QS&CDFT")
696 CASE DEFAULT
697 cpabort("")
698 END SELECT
699 WRITE (output_unit, '(T25,A,T72,ES9.2)') "eps_scf", scf_control%outer_scf%eps_scf
700 WRITE (output_unit, '(T25,A,T72,I9)') "max_scf", scf_control%outer_scf%max_scf
701 SELECT CASE (scf_control%outer_scf%optimizer)
702 CASE (outer_scf_optimizer_none)
703 WRITE (output_unit, '(T25,A)') "No outer loop optimization"
704 CASE (outer_scf_optimizer_sd)
705 WRITE (output_unit, '(T25,A)') "Steepest descent optimization"
706 CASE (outer_scf_optimizer_bisect)
707 WRITE (output_unit, '(T25,A)') "Gradient bisection"
708 WRITE (output_unit, '(T25,A,T72,I9)') "bisect_trust_count", scf_control%outer_scf%bisect_trust_count
709 CASE (outer_scf_optimizer_diis)
710 WRITE (output_unit, '(T25,A)') "DIIS optimization"
711 WRITE (output_unit, '(T25,A,T72,I9)') "DIIS buffer length", &
712 scf_control%outer_scf%diis_buffer_length
713 CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
714 outer_scf_optimizer_newton_ls)
715 cpabort("Selected optimizer only compatible with CDFT")
716 CASE (outer_scf_optimizer_secant)
717 WRITE (output_unit, '(T25,A)') "Optimization with the secant method"
718 CASE DEFAULT
719 cpabort("")
720 END SELECT
721 WRITE (output_unit, '(T25,A,T72,ES9.2)') "step_size", scf_control%outer_scf%step_size
722 ELSE
723 WRITE (output_unit, "(T25,56('-'),/,T25,A)") "No outer SCF"
724 END IF
725
726 END IF ! max_scf > 0
727
728 END IF ! output_unit > 0
729
730 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
731 "PRINT%PROGRAM_RUN_INFO")
732
733 CALL timestop(handle)
734
735 END SUBROUTINE scf_c_write_parameters
736
737! **************************************************************************************************
738
739! **************************************************************************************************
740!> \brief ...
741!> \param settings ...
742!> \param scf_section ...
743! **************************************************************************************************
744 SUBROUTINE ot_diag_read_input(settings, scf_section)
745 TYPE(qs_ot_settings_type) :: settings
746 TYPE(section_vals_type), POINTER :: scf_section
747
748 CHARACTER(len=*), PARAMETER :: routinen = 'ot_diag_read_input'
749
750 INTEGER :: handle, output_unit
751 LOGICAL :: explicit
752 TYPE(cp_logger_type), POINTER :: logger
753 TYPE(section_vals_type), POINTER :: ot_section
754
755 CALL timeset(routinen, handle)
756
757 logger => cp_get_default_logger()
758 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
759 extension=".log")
760
761 ! decide default settings
762 CALL qs_ot_settings_init(settings)
763
764 ! use ot input new style
765 ot_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%OT")
766 CALL section_vals_get(ot_section, explicit=explicit)
767
768 CALL ot_readwrite_input(settings, ot_section, output_unit)
769
770 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
771 "PRINT%PROGRAM_RUN_INFO")
772
773 CALL timestop(handle)
774
775 END SUBROUTINE ot_diag_read_input
776
777! **************************************************************************************************
778
779END 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:853
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:1063
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:1178
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:908
input_constants::outer_scf_optimizer_sd
integer, parameter, public outer_scf_optimizer_sd
Definition input_constants.F:744
input_constants::outer_scf_optimizer_bisect
integer, parameter, public outer_scf_optimizer_bisect
Definition input_constants.F:744
input_constants::outer_scf_optimizer_secant
integer, parameter, public outer_scf_optimizer_secant
Definition input_constants.F:744
input_constants::smear_energy_window
integer, parameter, public smear_energy_window
Definition input_constants.F:908
input_constants::outer_scf_cdft_constraint
integer, parameter, public outer_scf_cdft_constraint
Definition input_constants.F:735
input_constants::no_guess
integer, parameter, public no_guess
Definition input_constants.F:204
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:744
input_constants::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:204
input_constants::outer_scf_basis_center_opt
integer, parameter, public outer_scf_basis_center_opt
Definition input_constants.F:735
input_constants::direct_p_mix
integer, parameter, public direct_p_mix
Definition input_constants.F:917
input_constants::outer_scf_s2_constraint
integer, parameter, public outer_scf_s2_constraint
Definition input_constants.F:735
input_constants::ot_algo_taylor_or_diag
integer, parameter, public ot_algo_taylor_or_diag
Definition input_constants.F:518
input_constants::smear_list
integer, parameter, public smear_list
Definition input_constants.F:908
input_constants::no_mix
integer, parameter, public no_mix
Definition input_constants.F:917
input_constants::high_spin_roks
integer, parameter, public high_spin_roks
Definition input_constants.F:794
input_constants::diag_ot
integer, parameter, public diag_ot
Definition input_constants.F:534
input_constants::outer_scf_ddapc_constraint
integer, parameter, public outer_scf_ddapc_constraint
Definition input_constants.F:735
input_constants::smear_gaussian
integer, parameter, public smear_gaussian
Definition input_constants.F:908
input_constants::smear_mv
integer, parameter, public smear_mv
Definition input_constants.F:908
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:744
input_constants::outer_scf_optimizer_none
integer, parameter, public outer_scf_optimizer_none
Definition input_constants.F:744
input_constants::outer_scf_optimizer_newton
integer, parameter, public outer_scf_optimizer_newton
Definition input_constants.F:744
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:794
input_constants::outer_scf_none
integer, parameter, public outer_scf_none
Definition input_constants.F:735
input_constants::smear_mp
integer, parameter, public smear_mp
Definition input_constants.F:908
input_constants::outer_scf_optimizer_diis
integer, parameter, public outer_scf_optimizer_diis
Definition input_constants.F:744
input_cp2k_scf
function that build the scf section of the input
Definition input_cp2k_scf.F:15
input_cp2k_scf::create_scf_section
subroutine, public create_scf_section(section)
creates the structure of the section with the DFT SCF parameters
Definition input_cp2k_scf.F:86
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:481
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
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:238
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:478
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:704
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:1047
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:217
qs_ot_types::ot_readwrite_input
subroutine, public ot_readwrite_input(settings, ot_section, output_unit)
...
Definition qs_ot_types.F:737
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:314
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:286
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:552
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:159
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:89
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:127
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
notice, this variable needs to be copyable, needed for spins as e.g. in qs_ot_scf
Definition qs_ot_types.F:63
scf_control_types::scf_control_type
Definition scf_control_types.F:125
scf_control_types::smear_type
contains the parameters needed by a scf run
Definition scf_control_types.F:91