Line data Source code
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 : ! **************************************************************************************************
17 : MODULE 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_parser_methods, ONLY: read_integer_object
24 : USE cp_units, ONLY: cp_unit_from_cp2k
25 : USE ieee_arithmetic, ONLY: ieee_is_finite
26 : USE input_constants, ONLY: &
27 : atomic_guess, diag_ot, diag_update_method_adiis, diag_update_method_mixing, direct_p_mix, &
28 : external_density_guess, general_roks, high_spin_roks, no_guess, no_mix, &
29 : ot_algo_taylor_or_diag, outer_scf_basis_center_opt, outer_scf_cdft_constraint, &
30 : outer_scf_ddapc_constraint, outer_scf_none, outer_scf_optimizer_bisect, &
31 : outer_scf_optimizer_broyden, outer_scf_optimizer_diis, outer_scf_optimizer_newton, &
32 : outer_scf_optimizer_newton_ls, outer_scf_optimizer_none, outer_scf_optimizer_sd, &
33 : outer_scf_optimizer_secant, outer_scf_s2_constraint, smear_energy_window, &
34 : smear_fermi_dirac, smear_gaussian, smear_list, smear_mp, smear_mv
35 : USE input_cp2k_scf, ONLY: create_scf_section
36 : USE input_enumeration_types, ONLY: enum_i2c,&
37 : enumeration_type
38 : USE input_keyword_types, ONLY: keyword_get,&
39 : keyword_type
40 : USE input_section_types, ONLY: section_get_keyword,&
41 : section_release,&
42 : section_type,&
43 : section_vals_get,&
44 : section_vals_get_subs_vals,&
45 : section_vals_type,&
46 : section_vals_val_get
47 : USE kinds, ONLY: default_path_length,&
48 : default_string_length,&
49 : dp
50 : USE outer_scf_control_types, ONLY: outer_scf_control_type,&
51 : outer_scf_read_parameters
52 : USE qs_cdft_opt_types, ONLY: cdft_opt_type_release
53 : USE qs_ot_types, ONLY: ot_readwrite_input,&
54 : qs_ot_settings_init,&
55 : qs_ot_settings_type
56 : USE string_utilities, ONLY: uppercase
57 : #include "./base/base_uses.f90"
58 :
59 : IMPLICIT NONE
60 :
61 : PRIVATE
62 :
63 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'scf_control_types'
64 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
65 :
66 : ! Public data types
67 :
68 : PUBLIC :: scf_control_type, &
69 : smear_type, &
70 : gce_type
71 :
72 : ! Public subroutines
73 :
74 : PUBLIC :: scf_c_create, &
75 : scf_c_read_parameters, &
76 : scf_c_release, &
77 : scf_c_write_parameters
78 :
79 : ! **************************************************************************************************
80 : !> \brief contains the parameters needed by a scf run
81 : !> \param density_guess how to choose the initial density
82 : !> (CORE,RANDOM,RESTART,ATOMIC,FROZEN)
83 : !> \param eps_eigval wanted error on the eigenvalues
84 : !> \param eps_scf whanted error on the whole scf
85 : !> \param level_shift amount of level shift
86 : !> \param p_mix how to mix the new and old densities in non diss iterations
87 : !> \param eps_lumos error on the lumos calculated at the end of the scf
88 : !> \param max_iter_lumus maxumum number of iterations used to calculate
89 : !> the lumos at the end of the scf
90 : !> \param max_scf max scf iterations
91 : !> \param added_mos additional number of MOs that might be used in the SCF
92 : !> \param step_size the optimizer step size
93 : !> \param cdft_opt_control settings for optimizers that work only together with CDFT constraints
94 : !> \par History
95 : !> 09.2002 created [fawzi]
96 : !> \author Fawzi Mohamed
97 : ! **************************************************************************************************
98 : TYPE smear_type
99 : LOGICAL :: do_smear = .FALSE.
100 : LOGICAL :: common_mu = .FALSE.
101 : INTEGER :: method = -1
102 : REAL(KIND=dp) :: electronic_temperature = -1.0_dp, &
103 : fixed_mag_mom = -1.0_dp, &
104 : eps_fermi_dirac = -1.0_dp, &
105 : window_size = -1.0_dp, &
106 : smearing_width = -1.0_dp
107 : REAL(KIND=dp), DIMENSION(:), POINTER :: list => NULL()
108 : END TYPE smear_type
109 :
110 : TYPE diagonalization_type
111 : INTEGER :: method = -1, update_method = -1, max_history = -1
112 : REAL(KIND=dp) :: eps_jacobi = -1.0_dp
113 : REAL(KIND=dp) :: jacobi_threshold = -1.0_dp
114 : REAL(KIND=dp) :: adiis_shift = 0.0_dp
115 : INTEGER :: max_iter = -1, nkrylov = -1, nblock_krylov = -1
116 : LOGICAL :: adiis_verbose = .FALSE.
117 : ! Maximum Overlap Method
118 : LOGICAL :: mom = .FALSE., mom_didguess = .FALSE.
119 : INTEGER :: mom_proj_formula = -1
120 : ! indices of de-occupied and newly occupied alpha / beta molecular orbitals
121 : INTEGER, DIMENSION(:), POINTER :: mom_deoccA => NULL(), mom_deoccB => NULL(), &
122 : mom_occA => NULL(), mom_occB => NULL()
123 : ! determines on SCF which iteration MOM will be switched on;
124 : ! since MOs from the previous iteration should be available, it might be at least
125 : ! 1 when wave-function has been read from restart file, or
126 : ! 2 when the atomic guess method has been used
127 : INTEGER :: mom_start = -1
128 : INTEGER :: mom_type = -1
129 : REAL(KIND=dp) :: eps_iter = -1.0_dp
130 : REAL(KIND=dp) :: eps_adapt = -1.0_dp
131 : TYPE(qs_ot_settings_type) :: ot_settings = qs_ot_settings_type()
132 : END TYPE diagonalization_type
133 :
134 : TYPE scf_control_type
135 : TYPE(outer_scf_control_type) :: outer_scf = outer_scf_control_type()
136 : TYPE(smear_type), POINTER :: smear => NULL()
137 : TYPE(diagonalization_type) :: diagonalization = diagonalization_type()
138 : TYPE(gce_type), POINTER :: gce => NULL()
139 : INTEGER :: density_guess = -1, mixing_method = -1
140 : CHARACTER(LEN=default_path_length) :: external_density_file_name = ""
141 : REAL(KIND=dp) :: eps_eigval = -1.0_dp, eps_scf = -1.0_dp, eps_scf_hist = -1.0_dp, &
142 : level_shift = -1.0_dp, &
143 : eps_lumos = -1.0_dp, eps_diis = -1.0_dp
144 : INTEGER :: max_iter_lumos = -1, max_diis = -1, nmixing = -1
145 : INTEGER :: max_scf = -1, max_scf_hist = -1, &
146 : maxl = -1, nkind = -1
147 : LOGICAL :: do_diag_sub = .FALSE., &
148 : use_cholesky = .FALSE., use_ot = .FALSE., &
149 : use_diag = .FALSE., do_outer_scf_reortho = .FALSE., &
150 : ignore_convergence_failure = .FALSE.
151 : LOGICAL :: force_scf_calculation = .FALSE.
152 : LOGICAL :: non_selfconsistent = .FALSE.
153 : INTEGER, DIMENSION(2) :: added_mos = -1
154 : LOGICAL, DIMENSION(2) :: added_mos_auto = .FALSE.
155 : INTEGER :: roks_scheme = -1
156 : REAL(KIND=dp) :: roks_f = -1.0_dp
157 : REAL(KIND=dp), DIMENSION(0:2, 0:2, 1:2) :: roks_parameter = -1.0_dp
158 : END TYPE scf_control_type
159 :
160 : TYPE gce_type
161 : LOGICAL :: do_gce = .FALSE.
162 : REAL(KIND=dp) :: target_workfunction = 0.16_dp, &
163 : ref_esp = 0.0_dp, &
164 : mixing_coef = 0.3_dp, &
165 : prev_workfunction = -1001.0_dp, &
166 : nelec = 0.0_dp
167 : END TYPE gce_type
168 :
169 : CONTAINS
170 :
171 : ! **************************************************************************************************
172 : !> \brief allocates and initializes an scf control object with the default values
173 : !> \param scf_control the object to initialize
174 : !> \par History
175 : !> 09.2002 created [fawzi]
176 : !> - Default ROKS parameters added (05.04.06,MK)
177 : !> \author Fawzi Mohamed
178 : ! **************************************************************************************************
179 9184 : SUBROUTINE scf_c_create(scf_control)
180 :
181 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
182 :
183 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_create'
184 :
185 : INTEGER :: handle
186 :
187 9184 : CALL timeset(routineN, handle)
188 :
189 : ! Load the default values
190 :
191 9184 : IF (scf_control%non_selfconsistent) THEN
192 796 : scf_control%density_guess = no_guess
193 : ELSE
194 8388 : scf_control%density_guess = atomic_guess
195 : END IF
196 9184 : scf_control%eps_eigval = 1.0E-5_dp
197 9184 : scf_control%eps_scf = 1.0E-5_dp
198 9184 : scf_control%eps_scf_hist = 0.0_dp
199 9184 : scf_control%eps_lumos = 1.0E-5_dp
200 9184 : scf_control%max_iter_lumos = 2999
201 9184 : scf_control%eps_diis = 0.1_dp
202 9184 : scf_control%level_shift = 0.0_dp
203 9184 : scf_control%max_diis = 4
204 9184 : scf_control%max_scf = 50
205 9184 : scf_control%nmixing = 2
206 9184 : scf_control%use_cholesky = .TRUE.
207 9184 : scf_control%use_diag = .TRUE.
208 9184 : scf_control%do_diag_sub = .FALSE.
209 9184 : scf_control%use_ot = .FALSE.
210 9184 : scf_control%ignore_convergence_failure = .FALSE.
211 9184 : scf_control%force_scf_calculation = .FALSE.
212 9184 : scf_control%do_outer_scf_reortho = .TRUE.
213 : scf_control%max_diis = 4
214 : scf_control%eps_diis = 0.1_dp
215 27552 : scf_control%added_mos(:) = 0
216 27552 : scf_control%added_mos_auto(:) = .FALSE.
217 9184 : scf_control%max_scf_hist = 0
218 :
219 : !Mixing
220 9184 : IF (scf_control%non_selfconsistent) THEN
221 796 : scf_control%mixing_method = no_mix
222 : ELSE
223 8388 : scf_control%mixing_method = direct_p_mix
224 : END IF
225 :
226 : ! Diagonalization
227 9184 : scf_control%diagonalization%method = 0
228 9184 : scf_control%diagonalization%update_method = diag_update_method_mixing
229 9184 : scf_control%diagonalization%max_history = 16
230 9184 : scf_control%diagonalization%adiis_shift = 0.0_dp
231 9184 : scf_control%diagonalization%adiis_verbose = .FALSE.
232 9184 : scf_control%diagonalization%eps_jacobi = 0.0_dp
233 9184 : scf_control%diagonalization%jacobi_threshold = 1.0E-7_dp
234 9184 : scf_control%diagonalization%max_iter = 0
235 9184 : scf_control%diagonalization%eps_iter = 0.0_dp
236 9184 : scf_control%diagonalization%eps_adapt = 0.0_dp
237 9184 : scf_control%diagonalization%nkrylov = 0
238 9184 : scf_control%diagonalization%nblock_krylov = 0
239 9184 : CALL qs_ot_settings_init(scf_control%diagonalization%ot_settings)
240 :
241 9184 : scf_control%diagonalization%mom = .FALSE.
242 9184 : scf_control%diagonalization%mom_didguess = .FALSE.
243 9184 : scf_control%diagonalization%mom_proj_formula = 0
244 9184 : NULLIFY (scf_control%diagonalization%mom_deoccA)
245 9184 : NULLIFY (scf_control%diagonalization%mom_deoccB)
246 9184 : NULLIFY (scf_control%diagonalization%mom_occA)
247 9184 : NULLIFY (scf_control%diagonalization%mom_occB)
248 9184 : scf_control%diagonalization%mom_start = 0
249 :
250 : ! ROKS
251 :
252 9184 : scf_control%roks_scheme = high_spin_roks
253 9184 : scf_control%roks_f = 0.5_dp
254 :
255 : ! Initialize the diagonal blocks with the default ROKS parameters
256 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
257 :
258 9184 : scf_control%roks_parameter(0, 0, 1) = 1.5_dp ! avv
259 9184 : scf_control%roks_parameter(0, 0, 2) = -0.5_dp ! bvv
260 9184 : scf_control%roks_parameter(1, 1, 1) = 0.5_dp ! aoo
261 9184 : scf_control%roks_parameter(1, 1, 2) = 0.5_dp ! boo
262 9184 : scf_control%roks_parameter(2, 2, 1) = -0.5_dp ! acc
263 9184 : scf_control%roks_parameter(2, 2, 2) = 1.5_dp ! bcc
264 :
265 : ! Initialize off-diagonal blocks (fixed)
266 :
267 9184 : scf_control%roks_parameter(0, 1, 1) = 1.0_dp ! avo
268 9184 : scf_control%roks_parameter(0, 1, 2) = 0.0_dp ! bvo
269 9184 : scf_control%roks_parameter(0, 2, 1) = 0.5_dp ! avc
270 9184 : scf_control%roks_parameter(0, 2, 2) = 0.5_dp ! bvc
271 9184 : scf_control%roks_parameter(1, 2, 1) = 0.0_dp ! aoc
272 9184 : scf_control%roks_parameter(1, 2, 2) = 1.0_dp ! boc
273 :
274 : ! Symmetry enforces
275 :
276 9184 : scf_control%roks_parameter(1, 0, 1) = scf_control%roks_parameter(0, 1, 1) ! aov
277 9184 : scf_control%roks_parameter(1, 0, 2) = scf_control%roks_parameter(0, 1, 2) ! bov
278 9184 : scf_control%roks_parameter(2, 0, 1) = scf_control%roks_parameter(0, 2, 1) ! acv
279 9184 : scf_control%roks_parameter(2, 0, 2) = scf_control%roks_parameter(0, 2, 2) ! bcv
280 9184 : scf_control%roks_parameter(2, 1, 1) = scf_control%roks_parameter(1, 2, 1) ! aco
281 9184 : scf_control%roks_parameter(2, 1, 2) = scf_control%roks_parameter(1, 2, 2) ! bco
282 :
283 : ! Outer SCF default settings
284 :
285 9184 : scf_control%outer_scf%have_scf = .FALSE.
286 9184 : scf_control%outer_scf%max_scf = 0
287 9184 : scf_control%outer_scf%eps_scf = 0.0_dp
288 9184 : scf_control%outer_scf%step_size = 0.0_dp
289 9184 : scf_control%outer_scf%type = -1
290 9184 : scf_control%outer_scf%optimizer = -1
291 9184 : scf_control%outer_scf%diis_buffer_length = -1
292 9184 : NULLIFY (scf_control%outer_scf%cdft_opt_control)
293 :
294 : ! Smearing of the MO occupations
295 :
296 9184 : NULLIFY (scf_control%smear)
297 :
298 9184 : CALL timestop(handle)
299 :
300 9184 : END SUBROUTINE scf_c_create
301 :
302 : ! **************************************************************************************************
303 : !> \brief releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
304 : !> \param scf_control the object to free
305 : !> \par History
306 : !> 09.2002 created [fawzi]
307 : !> \author Fawzi Mohamed
308 : !> \note
309 : !> at the moment does nothing
310 : ! **************************************************************************************************
311 9184 : SUBROUTINE scf_c_release(scf_control)
312 :
313 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
314 :
315 9184 : IF (ASSOCIATED(scf_control%smear%list)) THEN
316 2 : DEALLOCATE (scf_control%smear%list)
317 : END IF
318 9184 : DEALLOCATE (scf_control%smear)
319 :
320 9184 : IF (ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) THEN
321 70 : CALL cdft_opt_type_release(scf_control%outer_scf%cdft_opt_control)
322 : END IF
323 :
324 9184 : IF (ASSOCIATED(scf_control%gce)) THEN
325 9184 : DEALLOCATE (scf_control%gce)
326 : END IF
327 :
328 : ! Maximum overlap method orbital indices lists
329 : ! mom_deoccA, mom_deoccB, mom_occA, mom_occB
330 : ! points to memory allocated by input file parser,
331 : ! so they do not have to be deallocated
332 :
333 9184 : END SUBROUTINE scf_c_release
334 :
335 : ! **************************************************************************************************
336 : !> \brief reads the parameters of the scf section into the given scf_control
337 : !> \param scf_control the object that wil contain the values read
338 : !> \param inp_section ...
339 : !> \par History
340 : !> 05.2001 created [Matthias]
341 : !> 09.2002 creaded separated scf_control type [fawzi]
342 : !> \author Matthias Krack
343 : ! **************************************************************************************************
344 36736 : SUBROUTINE scf_c_read_parameters(scf_control, inp_section)
345 :
346 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
347 : TYPE(section_vals_type), POINTER :: inp_section
348 :
349 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_read_parameters'
350 :
351 : CHARACTER(LEN=default_string_length) :: added_mos_string, error_message
352 : CHARACTER(LEN=default_string_length), &
353 9184 : DIMENSION(:), POINTER :: added_mos
354 : INTEGER :: added_mos_value, cholesky_flag, handle, &
355 : i, ialgo
356 : LOGICAL :: do_mixing, explicit
357 9184 : REAL(KIND=dp), DIMENSION(:), POINTER :: roks_parameter
358 : TYPE(section_vals_type), POINTER :: adiis_section, gce_section, &
359 : mixing_section, outer_scf_section, &
360 : scf_section, smear_section
361 :
362 9184 : CALL timeset(routineN, handle)
363 :
364 9184 : scf_section => section_vals_get_subs_vals(inp_section, "SCF")
365 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%_SECTION_PARAMETERS_", &
366 9184 : l_val=scf_control%use_diag)
367 9184 : IF (scf_control%use_diag) THEN
368 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%_SECTION_PARAMETERS_", &
369 618 : l_val=scf_control%do_diag_sub)
370 : END IF
371 9184 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=scf_control%use_ot)
372 9184 : IF (scf_control%use_diag .AND. scf_control%use_ot) THEN
373 : ! don't allow both options to be true
374 0 : CPABORT("Don't activate OT and Diagonaliztion together")
375 9184 : ELSE IF (.NOT. (scf_control%use_diag .OR. scf_control%use_ot)) THEN
376 : ! set default to diagonalization
377 6064 : scf_control%use_diag = .TRUE.
378 : END IF
379 9184 : CALL section_vals_val_get(scf_section, "OT%ALGORITHM", i_val=ialgo)
380 9184 : scf_control%do_outer_scf_reortho = ialgo == ot_algo_taylor_or_diag
381 9184 : CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess)
382 : CALL section_vals_val_get(scf_section, "EXTERNAL_DENSITY_FILE_NAME", &
383 9184 : c_val=scf_control%external_density_file_name)
384 9184 : IF (scf_control%density_guess == external_density_guess .AND. &
385 : LEN_TRIM(scf_control%external_density_file_name) == 0) THEN
386 0 : CPABORT("SCF_GUESS EXTERNAL_DENSITY requires EXTERNAL_DENSITY_FILE_NAME")
387 : END IF
388 9184 : CALL section_vals_val_get(scf_section, "eps_eigval", r_val=scf_control%eps_eigval)
389 9184 : CALL section_vals_val_get(scf_section, "cholesky", i_val=cholesky_flag)
390 9184 : IF (scf_control%use_ot) THEN
391 : ! eps_diis default is 0 for OT
392 2502 : scf_control%eps_diis = 0.0_dp
393 2502 : CALL section_vals_val_get(scf_section, "EPS_DIIS", explicit=explicit)
394 2502 : IF (explicit) THEN
395 8 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
396 : END IF
397 : ELSE
398 6682 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
399 : END IF
400 9184 : IF (cholesky_flag > 0) THEN
401 9016 : scf_control%use_cholesky = .TRUE.
402 : END IF
403 9184 : CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure)
404 9184 : CALL section_vals_val_get(scf_section, "FORCE_SCF_CALCULATION", l_val=scf_control%force_scf_calculation)
405 9184 : CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf)
406 9184 : CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift)
407 9184 : CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis)
408 9184 : CALL section_vals_val_get(scf_section, "max_scf", i_val=scf_control%max_scf)
409 :
410 : ! Diagonaliztion section
411 9184 : IF (scf_control%use_diag) THEN
412 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%ALGORITHM", &
413 6682 : i_val=scf_control%diagonalization%method)
414 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%UPDATE_METHOD", &
415 6682 : i_val=scf_control%diagonalization%update_method)
416 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_JACOBI", &
417 6682 : r_val=scf_control%diagonalization%eps_jacobi)
418 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%JACOBI_THRESHOLD", &
419 6682 : r_val=scf_control%diagonalization%jacobi_threshold)
420 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
421 6682 : i_val=scf_control%diagonalization%max_iter)
422 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
423 6682 : r_val=scf_control%diagonalization%eps_iter)
424 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
425 6682 : r_val=scf_control%diagonalization%eps_adapt)
426 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
427 6682 : i_val=scf_control%diagonalization%nkrylov)
428 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
429 6682 : i_val=scf_control%diagonalization%nblock_krylov)
430 6682 : IF (scf_control%diagonalization%method == diag_ot) THEN
431 : ! read OT section
432 24 : CALL ot_diag_read_input(scf_control%diagonalization%ot_settings, scf_section)
433 : END IF
434 : ! read maximum overlap method's parameters
435 : CALL section_vals_val_get(scf_section, "MOM%_SECTION_PARAMETERS_", &
436 6682 : l_val=scf_control%diagonalization%MOM)
437 6682 : IF (scf_control%diagonalization%mom) THEN
438 : CALL section_vals_val_get(scf_section, "MOM%MOM_TYPE", &
439 20 : i_val=scf_control%diagonalization%mom_type)
440 :
441 : CALL section_vals_val_get(scf_section, "MOM%START_ITER", &
442 20 : i_val=scf_control%diagonalization%mom_start)
443 :
444 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_ALPHA", &
445 20 : i_vals=scf_control%diagonalization%mom_deoccA)
446 :
447 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_BETA", &
448 20 : i_vals=scf_control%diagonalization%mom_deoccB)
449 :
450 : CALL section_vals_val_get(scf_section, "MOM%OCC_ALPHA", &
451 20 : i_vals=scf_control%diagonalization%mom_occA)
452 :
453 : CALL section_vals_val_get(scf_section, "MOM%OCC_BETA", &
454 20 : i_vals=scf_control%diagonalization%mom_occB)
455 :
456 : CALL section_vals_val_get(scf_section, "MOM%PROJ_FORMULA", &
457 20 : i_val=scf_control%diagonalization%mom_proj_formula)
458 : END IF
459 : END IF
460 : ! Read ADIIS section
461 9184 : adiis_section => section_vals_get_subs_vals(scf_section, "ADIIS")
462 : CALL section_vals_val_get(adiis_section, "MAX_HISTORY", &
463 9184 : i_val=scf_control%diagonalization%max_history)
464 : CALL section_vals_val_get(adiis_section, "ADAPTIVE_LEVEL_SHIFT", &
465 9184 : r_val=scf_control%diagonalization%adiis_shift)
466 9184 : IF (.NOT. ieee_is_finite(scf_control%diagonalization%adiis_shift) .OR. &
467 : scf_control%diagonalization%adiis_shift < 0.0_dp) THEN
468 0 : CPABORT("ADIIS%ADAPTIVE_LEVEL_SHIFT must be finite and nonnegative")
469 : END IF
470 9184 : IF (scf_control%diagonalization%adiis_shift > 0.0_dp) THEN
471 4 : IF (scf_control%diagonalization%update_method /= diag_update_method_adiis .OR. &
472 : scf_control%diagonalization%max_history < 2) THEN
473 0 : CPABORT("ADAPTIVE_LEVEL_SHIFT requires UPDATE_METHOD ADIIS and MAX_HISTORY >= 2")
474 : END IF
475 4 : IF (scf_control%level_shift /= 0.0_dp) THEN
476 0 : CPABORT("ADAPTIVE_LEVEL_SHIFT cannot be combined with SCF%LEVEL_SHIFT")
477 : END IF
478 : END IF
479 : CALL section_vals_val_get(adiis_section, "VERBOSE", &
480 9184 : l_val=scf_control%diagonalization%adiis_verbose)
481 : ! Read ROKS parameters
482 9184 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", i_val=scf_control%roks_scheme)
483 :
484 9184 : SELECT CASE (scf_control%roks_scheme)
485 : CASE (general_roks)
486 : ! Read parameters for the general ROKS scheme
487 0 : CALL section_vals_val_get(scf_section, "ROKS_F", r_val=scf_control%roks_f)
488 : CASE (high_spin_roks)
489 : ! Read high-spin ROKS parameters for the diagonal block
490 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
491 9184 : NULLIFY (roks_parameter)
492 9184 : CALL section_vals_val_get(scf_section, "ROKS_PARAMETERS", r_vals=roks_parameter)
493 18368 : IF (ASSOCIATED(roks_parameter)) THEN
494 9184 : scf_control%roks_parameter(2, 2, 1) = roks_parameter(1) ! acc
495 9184 : scf_control%roks_parameter(2, 2, 2) = roks_parameter(2) ! bcc
496 9184 : scf_control%roks_parameter(1, 1, 1) = roks_parameter(3) ! aoo
497 9184 : scf_control%roks_parameter(1, 1, 2) = roks_parameter(4) ! boo
498 9184 : scf_control%roks_parameter(0, 0, 1) = roks_parameter(5) ! avv
499 9184 : scf_control%roks_parameter(0, 0, 2) = roks_parameter(6) ! bvv
500 : END IF
501 : END SELECT
502 :
503 : ! should be moved to printkey
504 9184 : CALL section_vals_val_get(scf_section, "eps_lumo", r_val=scf_control%eps_lumos)
505 9184 : CALL section_vals_val_get(scf_section, "max_iter_lumo", i_val=scf_control%max_iter_lumos)
506 :
507 : ! Extra MOs, e.g. for smearing
508 9184 : CALL section_vals_val_get(scf_section, "added_mos", c_vals=added_mos)
509 9184 : CPASSERT(ASSOCIATED(added_mos))
510 9184 : IF (SIZE(added_mos) > 0) THEN
511 27552 : scf_control%added_mos_auto(:) = .FALSE.
512 19390 : DO i = 1, MIN(SIZE(added_mos), SIZE(scf_control%added_mos))
513 10206 : added_mos_string = ADJUSTL(added_mos(i))
514 10206 : CALL uppercase(added_mos_string)
515 19390 : IF (TRIM(added_mos_string) == "AUTO") THEN
516 40 : scf_control%added_mos(i) = 0
517 40 : scf_control%added_mos_auto(i) = .TRUE.
518 : ELSE
519 10166 : CALL read_integer_object(TRIM(added_mos(i)), added_mos_value, error_message)
520 10166 : IF (LEN_TRIM(error_message) > 0) THEN
521 : CALL cp_abort(__LOCATION__, &
522 : "Invalid ADDED_MOS value '"//TRIM(added_mos(i))// &
523 0 : "'. Use an integer or AUTO.")
524 : END IF
525 10166 : scf_control%added_mos(i) = added_mos_value
526 : END IF
527 : END DO
528 9184 : IF (SIZE(added_mos) == 1 .AND. scf_control%added_mos_auto(1)) THEN
529 40 : scf_control%added_mos_auto(2) = .TRUE.
530 : END IF
531 : END IF
532 :
533 9184 : CALL section_vals_val_get(scf_section, "max_scf_history", i_val=scf_control%max_scf_hist)
534 9184 : CALL section_vals_val_get(scf_section, "eps_scf_history", r_val=scf_control%eps_scf_hist)
535 :
536 9184 : IF (scf_control%level_shift /= 0.0_dp) scf_control%use_cholesky = .FALSE.
537 :
538 : ! Outer SCF subsection
539 9184 : outer_scf_section => section_vals_get_subs_vals(scf_section, "OUTER_SCF")
540 9184 : CALL outer_scf_read_parameters(scf_control%outer_scf, outer_scf_section)
541 :
542 9184 : smear_section => section_vals_get_subs_vals(scf_section, "SMEAR")
543 9184 : CALL init_smear(scf_control%smear)
544 9184 : CALL read_smear_section(scf_control%smear, smear_section)
545 :
546 : do_mixing = .FALSE.
547 9184 : mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
548 : CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
549 9184 : l_val=do_mixing)
550 9184 : IF (do_mixing) THEN
551 : CALL section_vals_val_get(mixing_section, "METHOD", &
552 9184 : i_val=scf_control%mixing_method)
553 9184 : CALL section_vals_val_get(mixing_section, "NMIXING", i_val=scf_control%nmixing)
554 : END IF ! do mixing
555 :
556 9184 : gce_section => section_vals_get_subs_vals(scf_section, "GCE")
557 9184 : CALL init_gce(scf_control%gce)
558 9184 : CALL read_gce_section(scf_control%gce, gce_section)
559 :
560 9184 : CALL timestop(handle)
561 :
562 9184 : END SUBROUTINE scf_c_read_parameters
563 :
564 : ! **************************************************************************************************
565 : !> \brief ...
566 : !> \param smear ...
567 : ! **************************************************************************************************
568 9184 : SUBROUTINE init_smear(smear)
569 : TYPE(smear_type), POINTER :: smear
570 :
571 9184 : CPASSERT(.NOT. ASSOCIATED(smear))
572 9184 : ALLOCATE (smear)
573 : smear%do_smear = .FALSE.
574 9184 : smear%method = smear_energy_window
575 9184 : smear%electronic_temperature = 0.0_dp
576 9184 : smear%eps_fermi_dirac = 1.0E-5_dp
577 9184 : smear%fixed_mag_mom = -100.0_dp
578 9184 : smear%window_size = 0.0_dp
579 9184 : smear%smearing_width = 0.0_dp
580 : NULLIFY (smear%list)
581 9184 : END SUBROUTINE init_smear
582 :
583 : ! **************************************************************************************************
584 : !> \brief ...
585 : !> \param smear ...
586 : !> \param smear_section ...
587 : ! **************************************************************************************************
588 9184 : SUBROUTINE read_smear_section(smear, smear_section)
589 : TYPE(smear_type), POINTER :: smear
590 : TYPE(section_vals_type), POINTER :: smear_section
591 :
592 9184 : REAL(KIND=dp), DIMENSION(:), POINTER :: r_vals
593 :
594 9184 : NULLIFY (r_vals)
595 :
596 : CALL section_vals_val_get(smear_section, "_SECTION_PARAMETERS_", &
597 9184 : l_val=smear%do_smear)
598 9184 : IF (smear%do_smear) THEN
599 : CALL section_vals_val_get(smear_section, "METHOD", &
600 1084 : i_val=smear%method)
601 : CALL section_vals_val_get(smear_section, "ELECTRONIC_TEMPERATURE", &
602 1084 : r_val=smear%electronic_temperature)
603 : CALL section_vals_val_get(smear_section, "EPS_FERMI_DIRAC", &
604 1084 : r_val=smear%eps_fermi_dirac)
605 : CALL section_vals_val_get(smear_section, "WINDOW_SIZE", &
606 1084 : r_val=smear%window_size)
607 : IF (smear%method == smear_gaussian .OR. &
608 1084 : smear%method == smear_mp .OR. &
609 : smear%method == smear_mv) THEN
610 : CALL section_vals_val_get(smear_section, "SIGMA", &
611 76 : r_val=smear%smearing_width)
612 : END IF
613 1084 : IF (smear%method == smear_list) THEN
614 : CALL section_vals_val_get(smear_section, "LIST", &
615 2 : r_vals=r_vals)
616 2 : CPASSERT(ASSOCIATED(r_vals))
617 6 : ALLOCATE (smear%list(SIZE(r_vals)))
618 28 : smear%list = r_vals
619 : END IF
620 : CALL section_vals_val_get(smear_section, "FIXED_MAGNETIC_MOMENT", &
621 1084 : r_val=smear%fixed_mag_mom)
622 : END IF ! do smear
623 9184 : END SUBROUTINE read_smear_section
624 :
625 : ! **************************************************************************************************
626 : !> \brief ...
627 : !> \param gce ...
628 : ! **************************************************************************************************
629 9184 : SUBROUTINE init_gce(gce)
630 : TYPE(gce_type), POINTER :: gce
631 :
632 9184 : CPASSERT(.NOT. ASSOCIATED(gce))
633 9184 : ALLOCATE (gce)
634 : gce%do_gce = .FALSE.
635 : gce%target_workfunction = 0.16_dp
636 : gce%prev_workfunction = -1001.0_dp
637 : gce%ref_esp = 0.0_dp
638 : gce%mixing_coef = 0.3_dp
639 9184 : END SUBROUTINE init_gce
640 :
641 : ! **************************************************************************************************
642 : !> \brief ...
643 : !> \param gce ...
644 : !> \param gce_section ...
645 : ! **************************************************************************************************
646 9184 : SUBROUTINE read_gce_section(gce, gce_section)
647 : TYPE(gce_type), POINTER :: gce
648 : TYPE(section_vals_type), POINTER :: gce_section
649 :
650 : CALL section_vals_val_get(gce_section, "_SECTION_PARAMETERS_", &
651 9184 : l_val=gce%do_gce)
652 9184 : IF (gce%do_gce) THEN
653 : CALL section_vals_val_get(gce_section, "TARGET_WORKFUNCTION", &
654 2 : r_val=gce%target_workfunction)
655 : CALL section_vals_val_get(gce_section, "MIXING_COEF", &
656 2 : r_val=gce%mixing_coef)
657 : END IF ! do gce
658 9184 : END SUBROUTINE read_gce_section
659 :
660 : ! **************************************************************************************************
661 : !> \brief writes out the scf parameters
662 : !> \param scf_control the object you want to print
663 : !> \param dft_section ...
664 : !> \par History
665 : !> 05.2001 created [Matthias]
666 : !> 09.2002 created separated scf_control type [fawzi]
667 : !> \author Matthias Krack
668 : ! **************************************************************************************************
669 8662 : SUBROUTINE scf_c_write_parameters(scf_control, dft_section)
670 :
671 : TYPE(scf_control_type), INTENT(IN) :: scf_control
672 : TYPE(section_vals_type), POINTER :: dft_section
673 :
674 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_write_parameters'
675 :
676 : INTEGER :: handle, output_unit, roks_scheme
677 : LOGICAL :: roks
678 : REAL(KIND=dp) :: elec_temp
679 : TYPE(cp_logger_type), POINTER :: logger
680 : TYPE(enumeration_type), POINTER :: enum
681 : TYPE(keyword_type), POINTER :: keyword
682 : TYPE(section_type), POINTER :: section
683 : TYPE(section_vals_type), POINTER :: scf_section
684 :
685 8662 : CALL timeset(routineN, handle)
686 :
687 8662 : NULLIFY (logger)
688 8662 : logger => cp_get_default_logger()
689 :
690 8662 : NULLIFY (scf_section)
691 8662 : NULLIFY (section)
692 :
693 8662 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
694 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
695 8662 : extension=".scfLog")
696 :
697 8662 : IF (output_unit > 0) THEN
698 :
699 4338 : IF (scf_control%max_scf > 0) THEN
700 :
701 4017 : CALL create_scf_section(section)
702 :
703 4017 : keyword => section_get_keyword(section, "SCF_GUESS")
704 4017 : CALL keyword_get(keyword, enum=enum)
705 :
706 4017 : IF (.NOT. scf_control%non_selfconsistent .OR. scf_control%force_scf_calculation) THEN
707 : WRITE (UNIT=output_unit, &
708 : FMT="(/,/,T2,A,T25,A,T51,A30,/,T25,56('-'),3(/,T25,A,T76,I5),/, "// &
709 : "T25,56('-'),4(/,T25,A,T72,ES9.2),/,T25,56('-'), "// &
710 : "1(/,T25,A,T71,F10.6))") &
711 3629 : "SCF PARAMETERS", &
712 3629 : "Density guess: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%density_guess))), &
713 3629 : "max_scf: ", scf_control%max_scf, &
714 3629 : "max_scf_history: ", scf_control%max_scf_hist, &
715 3629 : "max_diis: ", scf_control%max_diis, &
716 3629 : "eps_scf: ", scf_control%eps_scf, &
717 3629 : "eps_scf_history: ", scf_control%eps_scf_hist, &
718 3629 : "eps_diis: ", scf_control%eps_diis, &
719 3629 : "eps_eigval: ", scf_control%eps_eigval, &
720 7258 : "level_shift [a.u.]:", scf_control%level_shift
721 :
722 3629 : IF (scf_control%density_guess == external_density_guess) THEN
723 : WRITE (UNIT=output_unit, FMT="(T25,A,T51,A30)") &
724 1 : "External density: ", ADJUSTR(TRIM(scf_control%external_density_file_name))
725 : END IF
726 :
727 3629 : IF (scf_control%use_diag) THEN
728 2360 : keyword => section_get_keyword(section, "DIAGONALIZATION%UPDATE_METHOD")
729 2360 : CALL keyword_get(keyword, enum=enum)
730 : WRITE (UNIT=output_unit, FMT="(T25,A,T51,A30)") &
731 2360 : "SCF update method: ", &
732 4720 : ADJUSTR(TRIM(enum_i2c(enum, scf_control%diagonalization%update_method)))
733 2360 : IF (scf_control%diagonalization%update_method == diag_update_method_adiis) THEN
734 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,I10)") &
735 6 : "ADIIS max history: ", scf_control%diagonalization%max_history
736 : END IF
737 : END IF
738 : END IF
739 :
740 12011 : IF (ANY(scf_control%added_mos_auto)) THEN
741 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
742 20 : "added MOs (auto) ", scf_control%added_mos
743 11991 : ELSE IF (SUM(ABS(scf_control%added_mos)) > 0) THEN
744 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
745 791 : "added MOs ", scf_control%added_mos
746 : END IF
747 :
748 4017 : IF (scf_control%diagonalization%mom) THEN
749 : ! TODO extend the output with further parameters
750 10 : WRITE (UNIT=output_unit, FMT="(T25,A)") "MOM enabled"
751 : END IF
752 :
753 4017 : IF (scf_control%mixing_method > 0 .AND. .NOT. scf_control%use_ot .AND. &
754 : .NOT. scf_control%non_selfconsistent) THEN
755 2360 : keyword => section_get_keyword(section, "MIXING%METHOD")
756 2360 : CALL keyword_get(keyword, enum=enum)
757 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
758 2360 : REPEAT("-", 56), &
759 4720 : "Mixing method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%mixing_method)))
760 2360 : IF (scf_control%mixing_method > 1) THEN
761 248 : WRITE (UNIT=output_unit, FMT="(T47,A34)") "charge density mixing in g-space"
762 : END IF
763 : END IF
764 4017 : IF (scf_control%smear%do_smear) THEN
765 595 : keyword => section_get_keyword(section, "SMEAR%METHOD")
766 595 : CALL keyword_get(keyword, enum=enum)
767 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
768 595 : REPEAT("-", 56), &
769 1190 : "Smear method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%smear%method)))
770 1146 : SELECT CASE (scf_control%smear%method)
771 : CASE (smear_fermi_dirac)
772 : elec_temp = cp_unit_from_cp2k(scf_control%smear%electronic_temperature, &
773 551 : "K")
774 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
775 551 : "Electronic temperature [K]:", elec_temp
776 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
777 551 : "Electronic temperature [a.u.]:", scf_control%smear%electronic_temperature, &
778 1102 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
779 551 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
780 90 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
781 : CASE (smear_gaussian, smear_mp, smear_mv)
782 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
783 37 : "Smearing width (sigma) [a.u.]:", scf_control%smear%smearing_width, &
784 74 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
785 37 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) THEN
786 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
787 0 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
788 : END IF
789 : CASE (smear_energy_window)
790 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
791 595 : "Smear window [a.u.]: ", scf_control%smear%window_size
792 : END SELECT
793 : END IF
794 :
795 4017 : IF (scf_control%gce%do_gce) THEN
796 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T61,F20.1)") &
797 1 : REPEAT("-", 56), &
798 2 : "Target workfunction [eV]:", scf_control%gce%target_workfunction
799 1 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") "Mixing coefficient:", scf_control%gce%mixing_coef
800 1 : WRITE (UNIT=output_unit, FMT="(T25,A)") "Grand canonical SCF is activated."
801 : END IF
802 :
803 4017 : CALL section_vals_val_get(dft_section, "ROKS", l_val=roks)
804 4017 : IF (roks .AND. (.NOT. scf_control%use_ot)) THEN
805 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", &
806 22 : i_val=roks_scheme)
807 22 : keyword => section_get_keyword(section, "ROKS_SCHEME")
808 22 : CALL keyword_get(keyword, enum=enum)
809 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
810 22 : REPEAT("-", 56), &
811 44 : "ROKS scheme:", ADJUSTR(TRIM(enum_i2c(enum, roks_scheme)))
812 0 : SELECT CASE (roks_scheme)
813 : CASE (general_roks)
814 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
815 0 : "ROKS parameter f:", scf_control%roks_f
816 : CASE (high_spin_roks)
817 : WRITE (UNIT=output_unit, &
818 : FMT="(T25,A,6(/,T25,A,T71,F10.6))") &
819 22 : "ROKS parameters: a)lpha, b)eta; c)losed, o)pen, v)irtual", &
820 22 : "acc", scf_control%roks_parameter(2, 2, 1), &
821 22 : "bcc", scf_control%roks_parameter(2, 2, 2), &
822 22 : "aoo", scf_control%roks_parameter(1, 1, 1), &
823 22 : "boo", scf_control%roks_parameter(1, 1, 2), &
824 22 : "avv", scf_control%roks_parameter(0, 0, 1), &
825 44 : "bvv", scf_control%roks_parameter(0, 0, 2)
826 : END SELECT
827 : END IF
828 4017 : CALL section_release(section)
829 :
830 4017 : IF (scf_control%outer_scf%have_scf) THEN
831 819 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "Outer loop SCF in use "
832 1633 : SELECT CASE (scf_control%outer_scf%type)
833 : CASE (outer_scf_none)
834 814 : WRITE (output_unit, '(T25,A)') "No variables optimised in outer loop"
835 : CASE (outer_scf_ddapc_constraint)
836 5 : WRITE (output_unit, '(T25,A)') "DDAPC constraint enforced"
837 : CASE (outer_scf_s2_constraint)
838 0 : WRITE (output_unit, '(T25,A)') "S2 constraint enforced"
839 : CASE (outer_scf_basis_center_opt)
840 0 : WRITE (output_unit, '(T25,A)') "Floating basis function optimization enforced"
841 : CASE (outer_scf_cdft_constraint)
842 0 : CPABORT("CDFT constraints must be defined in QS&CDFT")
843 : CASE DEFAULT
844 819 : CPABORT("Unknown outer SCF type")
845 : END SELECT
846 819 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "eps_scf", scf_control%outer_scf%eps_scf
847 819 : WRITE (output_unit, '(T25,A,T72,I9)') "max_scf", scf_control%outer_scf%max_scf
848 1633 : SELECT CASE (scf_control%outer_scf%optimizer)
849 : CASE (outer_scf_optimizer_none)
850 814 : WRITE (output_unit, '(T25,A)') "No outer loop optimization"
851 : CASE (outer_scf_optimizer_sd)
852 2 : WRITE (output_unit, '(T25,A)') "Steepest descent optimization"
853 : CASE (outer_scf_optimizer_bisect)
854 1 : WRITE (output_unit, '(T25,A)') "Gradient bisection"
855 1 : WRITE (output_unit, '(T25,A,T72,I9)') "bisect_trust_count", scf_control%outer_scf%bisect_trust_count
856 : CASE (outer_scf_optimizer_diis)
857 2 : WRITE (output_unit, '(T25,A)') "DIIS optimization"
858 2 : WRITE (output_unit, '(T25,A,T72,I9)') "DIIS buffer length", &
859 4 : scf_control%outer_scf%diis_buffer_length
860 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
861 : outer_scf_optimizer_newton_ls)
862 0 : CPABORT("Selected optimizer only compatible with CDFT")
863 : CASE (outer_scf_optimizer_secant)
864 0 : WRITE (output_unit, '(T25,A)') "Optimization with the secant method"
865 : CASE DEFAULT
866 819 : CPABORT("Unknown outer SCF optimizer")
867 : END SELECT
868 819 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "step_size", scf_control%outer_scf%step_size
869 : ELSE
870 3198 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "No outer SCF"
871 : END IF
872 :
873 : END IF ! max_scf > 0
874 :
875 : END IF ! output_unit > 0
876 :
877 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
878 8662 : "PRINT%PROGRAM_RUN_INFO")
879 :
880 8662 : CALL timestop(handle)
881 :
882 8662 : END SUBROUTINE scf_c_write_parameters
883 :
884 : ! **************************************************************************************************
885 :
886 : ! **************************************************************************************************
887 : !> \brief ...
888 : !> \param settings ...
889 : !> \param scf_section ...
890 : ! **************************************************************************************************
891 48 : SUBROUTINE ot_diag_read_input(settings, scf_section)
892 : TYPE(qs_ot_settings_type) :: settings
893 : TYPE(section_vals_type), POINTER :: scf_section
894 :
895 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_diag_read_input'
896 :
897 : INTEGER :: handle, output_unit
898 : LOGICAL :: explicit
899 : TYPE(cp_logger_type), POINTER :: logger
900 : TYPE(section_vals_type), POINTER :: ot_section
901 :
902 24 : CALL timeset(routineN, handle)
903 :
904 24 : logger => cp_get_default_logger()
905 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
906 24 : extension=".log")
907 :
908 : ! decide default settings
909 24 : CALL qs_ot_settings_init(settings)
910 :
911 : ! use ot input new style
912 24 : ot_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%OT")
913 24 : CALL section_vals_get(ot_section, explicit=explicit)
914 :
915 24 : CALL ot_readwrite_input(settings, ot_section, output_unit, eigensolver=.TRUE.)
916 :
917 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
918 24 : "PRINT%PROGRAM_RUN_INFO")
919 :
920 24 : CALL timestop(handle)
921 :
922 24 : END SUBROUTINE ot_diag_read_input
923 :
924 : ! **************************************************************************************************
925 :
926 0 : END MODULE scf_control_types
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