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 input_constants, ONLY: &
26 : atomic_guess, diag_ot, diag_update_method_adiis, diag_update_method_mixing, direct_p_mix, &
27 : external_density_guess, general_roks, high_spin_roks, no_guess, no_mix, &
28 : ot_algo_taylor_or_diag, outer_scf_basis_center_opt, outer_scf_cdft_constraint, &
29 : outer_scf_ddapc_constraint, outer_scf_none, outer_scf_optimizer_bisect, &
30 : outer_scf_optimizer_broyden, outer_scf_optimizer_diis, outer_scf_optimizer_newton, &
31 : outer_scf_optimizer_newton_ls, outer_scf_optimizer_none, outer_scf_optimizer_sd, &
32 : outer_scf_optimizer_secant, outer_scf_s2_constraint, smear_energy_window, &
33 : smear_fermi_dirac, smear_gaussian, smear_list, smear_mp, smear_mv
34 : USE input_cp2k_scf, ONLY: create_scf_section
35 : USE input_enumeration_types, ONLY: enum_i2c,&
36 : enumeration_type
37 : USE input_keyword_types, ONLY: keyword_get,&
38 : keyword_type
39 : USE input_section_types, ONLY: section_get_keyword,&
40 : section_release,&
41 : section_type,&
42 : section_vals_get,&
43 : section_vals_get_subs_vals,&
44 : section_vals_type,&
45 : section_vals_val_get
46 : USE kinds, ONLY: default_path_length,&
47 : default_string_length,&
48 : dp
49 : USE outer_scf_control_types, ONLY: outer_scf_control_type,&
50 : outer_scf_read_parameters
51 : USE qs_cdft_opt_types, ONLY: cdft_opt_type_release
52 : USE qs_ot_types, ONLY: ot_readwrite_input,&
53 : qs_ot_settings_init,&
54 : qs_ot_settings_type
55 : USE string_utilities, ONLY: uppercase
56 : #include "./base/base_uses.f90"
57 :
58 : IMPLICIT NONE
59 :
60 : PRIVATE
61 :
62 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'scf_control_types'
63 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
64 :
65 : ! Public data types
66 :
67 : PUBLIC :: scf_control_type, &
68 : smear_type, &
69 : gce_type
70 :
71 : ! Public subroutines
72 :
73 : PUBLIC :: scf_c_create, &
74 : scf_c_read_parameters, &
75 : scf_c_release, &
76 : scf_c_write_parameters
77 :
78 : ! **************************************************************************************************
79 : !> \brief contains the parameters needed by a scf run
80 : !> \param density_guess how to choose the initial density
81 : !> (CORE,RANDOM,RESTART,ATOMIC,FROZEN)
82 : !> \param eps_eigval wanted error on the eigenvalues
83 : !> \param eps_scf whanted error on the whole scf
84 : !> \param level_shift amount of level shift
85 : !> \param p_mix how to mix the new and old densities in non diss iterations
86 : !> \param eps_lumos error on the lumos calculated at the end of the scf
87 : !> \param max_iter_lumus maxumum number of iterations used to calculate
88 : !> the lumos at the end of the scf
89 : !> \param max_scf max scf iterations
90 : !> \param added_mos additional number of MOs that might be used in the SCF
91 : !> \param step_size the optimizer step size
92 : !> \param cdft_opt_control settings for optimizers that work only together with CDFT constraints
93 : !> \par History
94 : !> 09.2002 created [fawzi]
95 : !> \author Fawzi Mohamed
96 : ! **************************************************************************************************
97 : TYPE smear_type
98 : LOGICAL :: do_smear = .FALSE.
99 : LOGICAL :: common_mu = .FALSE.
100 : INTEGER :: method = -1
101 : REAL(KIND=dp) :: electronic_temperature = -1.0_dp, &
102 : fixed_mag_mom = -1.0_dp, &
103 : eps_fermi_dirac = -1.0_dp, &
104 : window_size = -1.0_dp, &
105 : smearing_width = -1.0_dp
106 : REAL(KIND=dp), DIMENSION(:), POINTER :: list => NULL()
107 : END TYPE smear_type
108 :
109 : TYPE diagonalization_type
110 : INTEGER :: method = -1, update_method = -1, max_history = -1
111 : REAL(KIND=dp) :: eps_jacobi = -1.0_dp
112 : REAL(KIND=dp) :: jacobi_threshold = -1.0_dp
113 : INTEGER :: max_iter = -1, nkrylov = -1, nblock_krylov = -1
114 : LOGICAL :: adiis_verbose = .FALSE., do_oda = .FALSE.
115 : ! Maximum Overlap Method
116 : LOGICAL :: mom = .FALSE., mom_didguess = .FALSE.
117 : INTEGER :: mom_proj_formula = -1
118 : ! indices of de-occupied and newly occupied alpha / beta molecular orbitals
119 : INTEGER, DIMENSION(:), POINTER :: mom_deoccA => NULL(), mom_deoccB => NULL(), &
120 : mom_occA => NULL(), mom_occB => NULL()
121 : ! determines on SCF which iteration MOM will be switched on;
122 : ! since MOs from the previous iteration should be available, it might be at least
123 : ! 1 when wave-function has been read from restart file, or
124 : ! 2 when the atomic guess method has been used
125 : INTEGER :: mom_start = -1
126 : INTEGER :: mom_type = -1
127 : REAL(KIND=dp) :: eps_iter = -1.0_dp
128 : REAL(KIND=dp) :: eps_adapt = -1.0_dp
129 : TYPE(qs_ot_settings_type) :: ot_settings = qs_ot_settings_type()
130 : END TYPE diagonalization_type
131 :
132 : TYPE scf_control_type
133 : TYPE(outer_scf_control_type) :: outer_scf = outer_scf_control_type()
134 : TYPE(smear_type), POINTER :: smear => NULL()
135 : TYPE(diagonalization_type) :: diagonalization = diagonalization_type()
136 : TYPE(gce_type), POINTER :: gce => NULL()
137 : INTEGER :: density_guess = -1, mixing_method = -1
138 : CHARACTER(LEN=default_path_length) :: external_density_file_name = ""
139 : REAL(KIND=dp) :: eps_eigval = -1.0_dp, eps_scf = -1.0_dp, eps_scf_hist = -1.0_dp, &
140 : level_shift = -1.0_dp, &
141 : eps_lumos = -1.0_dp, eps_diis = -1.0_dp
142 : INTEGER :: max_iter_lumos = -1, max_diis = -1, nmixing = -1
143 : INTEGER :: max_scf = -1, max_scf_hist = -1, &
144 : maxl = -1, nkind = -1
145 : LOGICAL :: do_diag_sub = .FALSE., &
146 : use_cholesky = .FALSE., use_ot = .FALSE., &
147 : use_diag = .FALSE., do_outer_scf_reortho = .FALSE., &
148 : ignore_convergence_failure = .FALSE.
149 : LOGICAL :: force_scf_calculation = .FALSE.
150 : LOGICAL :: non_selfconsistent = .FALSE.
151 : INTEGER, DIMENSION(2) :: added_mos = -1
152 : LOGICAL, DIMENSION(2) :: added_mos_auto = .FALSE.
153 : INTEGER :: roks_scheme = -1
154 : REAL(KIND=dp) :: roks_f = -1.0_dp
155 : REAL(KIND=dp), DIMENSION(0:2, 0:2, 1:2) :: roks_parameter = -1.0_dp
156 : END TYPE scf_control_type
157 :
158 : TYPE gce_type
159 : LOGICAL :: do_gce = .FALSE.
160 : REAL(KIND=dp) :: target_workfunction = 0.16_dp, &
161 : ref_esp = 0.0_dp, &
162 : mixing_coef = 0.3_dp, &
163 : prev_workfunction = -1001.0_dp, &
164 : nelec = 0.0_dp
165 : END TYPE gce_type
166 :
167 : CONTAINS
168 :
169 : ! **************************************************************************************************
170 : !> \brief allocates and initializes an scf control object with the default values
171 : !> \param scf_control the object to initialize
172 : !> \par History
173 : !> 09.2002 created [fawzi]
174 : !> - Default ROKS parameters added (05.04.06,MK)
175 : !> \author Fawzi Mohamed
176 : ! **************************************************************************************************
177 9102 : SUBROUTINE scf_c_create(scf_control)
178 :
179 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
180 :
181 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_create'
182 :
183 : INTEGER :: handle
184 :
185 9102 : CALL timeset(routineN, handle)
186 :
187 : ! Load the default values
188 :
189 9102 : IF (scf_control%non_selfconsistent) THEN
190 796 : scf_control%density_guess = no_guess
191 : ELSE
192 8306 : scf_control%density_guess = atomic_guess
193 : END IF
194 9102 : scf_control%eps_eigval = 1.0E-5_dp
195 9102 : scf_control%eps_scf = 1.0E-5_dp
196 9102 : scf_control%eps_scf_hist = 0.0_dp
197 9102 : scf_control%eps_lumos = 1.0E-5_dp
198 9102 : scf_control%max_iter_lumos = 2999
199 9102 : scf_control%eps_diis = 0.1_dp
200 9102 : scf_control%level_shift = 0.0_dp
201 9102 : scf_control%max_diis = 4
202 9102 : scf_control%max_scf = 50
203 9102 : scf_control%nmixing = 2
204 9102 : scf_control%use_cholesky = .TRUE.
205 9102 : scf_control%use_diag = .TRUE.
206 9102 : scf_control%do_diag_sub = .FALSE.
207 9102 : scf_control%use_ot = .FALSE.
208 9102 : scf_control%ignore_convergence_failure = .FALSE.
209 9102 : scf_control%force_scf_calculation = .FALSE.
210 9102 : scf_control%do_outer_scf_reortho = .TRUE.
211 : scf_control%max_diis = 4
212 : scf_control%eps_diis = 0.1_dp
213 27306 : scf_control%added_mos(:) = 0
214 27306 : scf_control%added_mos_auto(:) = .FALSE.
215 9102 : scf_control%max_scf_hist = 0
216 :
217 : !Mixing
218 9102 : IF (scf_control%non_selfconsistent) THEN
219 796 : scf_control%mixing_method = no_mix
220 : ELSE
221 8306 : scf_control%mixing_method = direct_p_mix
222 : END IF
223 :
224 : ! Diagonalization
225 9102 : scf_control%diagonalization%method = 0
226 9102 : scf_control%diagonalization%update_method = diag_update_method_mixing
227 9102 : scf_control%diagonalization%max_history = 16
228 9102 : scf_control%diagonalization%do_oda = .FALSE.
229 9102 : scf_control%diagonalization%adiis_verbose = .FALSE.
230 9102 : scf_control%diagonalization%eps_jacobi = 0.0_dp
231 9102 : scf_control%diagonalization%jacobi_threshold = 1.0E-7_dp
232 9102 : scf_control%diagonalization%max_iter = 0
233 9102 : scf_control%diagonalization%eps_iter = 0.0_dp
234 9102 : scf_control%diagonalization%eps_adapt = 0.0_dp
235 9102 : scf_control%diagonalization%nkrylov = 0
236 9102 : scf_control%diagonalization%nblock_krylov = 0
237 9102 : CALL qs_ot_settings_init(scf_control%diagonalization%ot_settings)
238 :
239 9102 : scf_control%diagonalization%mom = .FALSE.
240 9102 : scf_control%diagonalization%mom_didguess = .FALSE.
241 9102 : scf_control%diagonalization%mom_proj_formula = 0
242 9102 : NULLIFY (scf_control%diagonalization%mom_deoccA)
243 9102 : NULLIFY (scf_control%diagonalization%mom_deoccB)
244 9102 : NULLIFY (scf_control%diagonalization%mom_occA)
245 9102 : NULLIFY (scf_control%diagonalization%mom_occB)
246 9102 : scf_control%diagonalization%mom_start = 0
247 :
248 : ! ROKS
249 :
250 9102 : scf_control%roks_scheme = high_spin_roks
251 9102 : scf_control%roks_f = 0.5_dp
252 :
253 : ! Initialize the diagonal blocks with the default ROKS parameters
254 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
255 :
256 9102 : scf_control%roks_parameter(0, 0, 1) = 1.5_dp ! avv
257 9102 : scf_control%roks_parameter(0, 0, 2) = -0.5_dp ! bvv
258 9102 : scf_control%roks_parameter(1, 1, 1) = 0.5_dp ! aoo
259 9102 : scf_control%roks_parameter(1, 1, 2) = 0.5_dp ! boo
260 9102 : scf_control%roks_parameter(2, 2, 1) = -0.5_dp ! acc
261 9102 : scf_control%roks_parameter(2, 2, 2) = 1.5_dp ! bcc
262 :
263 : ! Initialize off-diagonal blocks (fixed)
264 :
265 9102 : scf_control%roks_parameter(0, 1, 1) = 1.0_dp ! avo
266 9102 : scf_control%roks_parameter(0, 1, 2) = 0.0_dp ! bvo
267 9102 : scf_control%roks_parameter(0, 2, 1) = 0.5_dp ! avc
268 9102 : scf_control%roks_parameter(0, 2, 2) = 0.5_dp ! bvc
269 9102 : scf_control%roks_parameter(1, 2, 1) = 0.0_dp ! aoc
270 9102 : scf_control%roks_parameter(1, 2, 2) = 1.0_dp ! boc
271 :
272 : ! Symmetry enforces
273 :
274 9102 : scf_control%roks_parameter(1, 0, 1) = scf_control%roks_parameter(0, 1, 1) ! aov
275 9102 : scf_control%roks_parameter(1, 0, 2) = scf_control%roks_parameter(0, 1, 2) ! bov
276 9102 : scf_control%roks_parameter(2, 0, 1) = scf_control%roks_parameter(0, 2, 1) ! acv
277 9102 : scf_control%roks_parameter(2, 0, 2) = scf_control%roks_parameter(0, 2, 2) ! bcv
278 9102 : scf_control%roks_parameter(2, 1, 1) = scf_control%roks_parameter(1, 2, 1) ! aco
279 9102 : scf_control%roks_parameter(2, 1, 2) = scf_control%roks_parameter(1, 2, 2) ! bco
280 :
281 : ! Outer SCF default settings
282 :
283 9102 : scf_control%outer_scf%have_scf = .FALSE.
284 9102 : scf_control%outer_scf%max_scf = 0
285 9102 : scf_control%outer_scf%eps_scf = 0.0_dp
286 9102 : scf_control%outer_scf%step_size = 0.0_dp
287 9102 : scf_control%outer_scf%type = -1
288 9102 : scf_control%outer_scf%optimizer = -1
289 9102 : scf_control%outer_scf%diis_buffer_length = -1
290 9102 : NULLIFY (scf_control%outer_scf%cdft_opt_control)
291 :
292 : ! Smearing of the MO occupations
293 :
294 9102 : NULLIFY (scf_control%smear)
295 :
296 9102 : CALL timestop(handle)
297 :
298 9102 : END SUBROUTINE scf_c_create
299 :
300 : ! **************************************************************************************************
301 : !> \brief releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
302 : !> \param scf_control the object to free
303 : !> \par History
304 : !> 09.2002 created [fawzi]
305 : !> \author Fawzi Mohamed
306 : !> \note
307 : !> at the moment does nothing
308 : ! **************************************************************************************************
309 9102 : SUBROUTINE scf_c_release(scf_control)
310 :
311 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
312 :
313 9102 : IF (ASSOCIATED(scf_control%smear%list)) THEN
314 2 : DEALLOCATE (scf_control%smear%list)
315 : END IF
316 9102 : DEALLOCATE (scf_control%smear)
317 :
318 9102 : IF (ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) THEN
319 70 : CALL cdft_opt_type_release(scf_control%outer_scf%cdft_opt_control)
320 : END IF
321 :
322 9102 : IF (ASSOCIATED(scf_control%gce)) THEN
323 9102 : DEALLOCATE (scf_control%gce)
324 : END IF
325 :
326 : ! Maximum overlap method orbital indices lists
327 : ! mom_deoccA, mom_deoccB, mom_occA, mom_occB
328 : ! points to memory allocated by input file parser,
329 : ! so they do not have to be deallocated
330 :
331 9102 : END SUBROUTINE scf_c_release
332 :
333 : ! **************************************************************************************************
334 : !> \brief reads the parameters of the scf section into the given scf_control
335 : !> \param scf_control the object that wil contain the values read
336 : !> \param inp_section ...
337 : !> \par History
338 : !> 05.2001 created [Matthias]
339 : !> 09.2002 creaded separated scf_control type [fawzi]
340 : !> \author Matthias Krack
341 : ! **************************************************************************************************
342 36408 : SUBROUTINE scf_c_read_parameters(scf_control, inp_section)
343 :
344 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
345 : TYPE(section_vals_type), POINTER :: inp_section
346 :
347 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_read_parameters'
348 :
349 : CHARACTER(LEN=default_string_length) :: added_mos_string, error_message
350 : CHARACTER(LEN=default_string_length), &
351 9102 : DIMENSION(:), POINTER :: added_mos
352 : INTEGER :: added_mos_value, cholesky_flag, handle, &
353 : i, ialgo
354 : LOGICAL :: do_mixing, explicit
355 9102 : REAL(KIND=dp), DIMENSION(:), POINTER :: roks_parameter
356 : TYPE(section_vals_type), POINTER :: adiis_section, gce_section, &
357 : mixing_section, outer_scf_section, &
358 : scf_section, smear_section
359 :
360 9102 : CALL timeset(routineN, handle)
361 :
362 9102 : scf_section => section_vals_get_subs_vals(inp_section, "SCF")
363 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%_SECTION_PARAMETERS_", &
364 9102 : l_val=scf_control%use_diag)
365 9102 : IF (scf_control%use_diag) THEN
366 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%_SECTION_PARAMETERS_", &
367 592 : l_val=scf_control%do_diag_sub)
368 : END IF
369 9102 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=scf_control%use_ot)
370 9102 : IF (scf_control%use_diag .AND. scf_control%use_ot) THEN
371 : ! don't allow both options to be true
372 0 : CPABORT("Don't activate OT and Diagonaliztion together")
373 9102 : ELSE IF (.NOT. (scf_control%use_diag .OR. scf_control%use_ot)) THEN
374 : ! set default to diagonalization
375 6046 : scf_control%use_diag = .TRUE.
376 : END IF
377 9102 : CALL section_vals_val_get(scf_section, "OT%ALGORITHM", i_val=ialgo)
378 9102 : scf_control%do_outer_scf_reortho = ialgo == ot_algo_taylor_or_diag
379 9102 : CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess)
380 : CALL section_vals_val_get(scf_section, "EXTERNAL_DENSITY_FILE_NAME", &
381 9102 : c_val=scf_control%external_density_file_name)
382 9102 : IF (scf_control%density_guess == external_density_guess .AND. &
383 : LEN_TRIM(scf_control%external_density_file_name) == 0) THEN
384 0 : CPABORT("SCF_GUESS EXTERNAL_DENSITY requires EXTERNAL_DENSITY_FILE_NAME")
385 : END IF
386 9102 : CALL section_vals_val_get(scf_section, "eps_eigval", r_val=scf_control%eps_eigval)
387 9102 : CALL section_vals_val_get(scf_section, "cholesky", i_val=cholesky_flag)
388 9102 : IF (scf_control%use_ot) THEN
389 : ! eps_diis default is 0 for OT
390 2464 : scf_control%eps_diis = 0.0_dp
391 2464 : CALL section_vals_val_get(scf_section, "EPS_DIIS", explicit=explicit)
392 2464 : IF (explicit) THEN
393 8 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
394 : END IF
395 : ELSE
396 6638 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
397 : END IF
398 9102 : IF (cholesky_flag > 0) THEN
399 8934 : scf_control%use_cholesky = .TRUE.
400 : END IF
401 9102 : CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure)
402 9102 : CALL section_vals_val_get(scf_section, "FORCE_SCF_CALCULATION", l_val=scf_control%force_scf_calculation)
403 9102 : CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf)
404 9102 : CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift)
405 9102 : CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis)
406 9102 : CALL section_vals_val_get(scf_section, "max_scf", i_val=scf_control%max_scf)
407 :
408 : ! Diagonaliztion section
409 9102 : IF (scf_control%use_diag) THEN
410 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%ALGORITHM", &
411 6638 : i_val=scf_control%diagonalization%method)
412 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%UPDATE_METHOD", &
413 6638 : i_val=scf_control%diagonalization%update_method)
414 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_JACOBI", &
415 6638 : r_val=scf_control%diagonalization%eps_jacobi)
416 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%JACOBI_THRESHOLD", &
417 6638 : r_val=scf_control%diagonalization%jacobi_threshold)
418 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
419 6638 : i_val=scf_control%diagonalization%max_iter)
420 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
421 6638 : r_val=scf_control%diagonalization%eps_iter)
422 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
423 6638 : r_val=scf_control%diagonalization%eps_adapt)
424 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
425 6638 : i_val=scf_control%diagonalization%nkrylov)
426 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
427 6638 : i_val=scf_control%diagonalization%nblock_krylov)
428 6638 : IF (scf_control%diagonalization%method == diag_ot) THEN
429 : ! read OT section
430 20 : CALL ot_diag_read_input(scf_control%diagonalization%ot_settings, scf_section)
431 : END IF
432 : ! read maximum overlap method's parameters
433 : CALL section_vals_val_get(scf_section, "MOM%_SECTION_PARAMETERS_", &
434 6638 : l_val=scf_control%diagonalization%MOM)
435 6638 : IF (scf_control%diagonalization%mom) THEN
436 : CALL section_vals_val_get(scf_section, "MOM%MOM_TYPE", &
437 20 : i_val=scf_control%diagonalization%mom_type)
438 :
439 : CALL section_vals_val_get(scf_section, "MOM%START_ITER", &
440 20 : i_val=scf_control%diagonalization%mom_start)
441 :
442 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_ALPHA", &
443 20 : i_vals=scf_control%diagonalization%mom_deoccA)
444 :
445 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_BETA", &
446 20 : i_vals=scf_control%diagonalization%mom_deoccB)
447 :
448 : CALL section_vals_val_get(scf_section, "MOM%OCC_ALPHA", &
449 20 : i_vals=scf_control%diagonalization%mom_occA)
450 :
451 : CALL section_vals_val_get(scf_section, "MOM%OCC_BETA", &
452 20 : i_vals=scf_control%diagonalization%mom_occB)
453 :
454 : CALL section_vals_val_get(scf_section, "MOM%PROJ_FORMULA", &
455 20 : i_val=scf_control%diagonalization%mom_proj_formula)
456 : END IF
457 : END IF
458 : ! Read ADIIS section
459 9102 : adiis_section => section_vals_get_subs_vals(scf_section, "ADIIS")
460 : CALL section_vals_val_get(adiis_section, "MAX_HISTORY", &
461 9102 : i_val=scf_control%diagonalization%max_history)
462 : CALL section_vals_val_get(adiis_section, "ODA", &
463 9102 : l_val=scf_control%diagonalization%do_oda)
464 : CALL section_vals_val_get(adiis_section, "VERBOSE", &
465 9102 : l_val=scf_control%diagonalization%adiis_verbose)
466 : ! Read ROKS parameters
467 9102 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", i_val=scf_control%roks_scheme)
468 :
469 9102 : SELECT CASE (scf_control%roks_scheme)
470 : CASE (general_roks)
471 : ! Read parameters for the general ROKS scheme
472 0 : CALL section_vals_val_get(scf_section, "ROKS_F", r_val=scf_control%roks_f)
473 : CASE (high_spin_roks)
474 : ! Read high-spin ROKS parameters for the diagonal block
475 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
476 9102 : NULLIFY (roks_parameter)
477 9102 : CALL section_vals_val_get(scf_section, "ROKS_PARAMETERS", r_vals=roks_parameter)
478 18204 : IF (ASSOCIATED(roks_parameter)) THEN
479 9102 : scf_control%roks_parameter(2, 2, 1) = roks_parameter(1) ! acc
480 9102 : scf_control%roks_parameter(2, 2, 2) = roks_parameter(2) ! bcc
481 9102 : scf_control%roks_parameter(1, 1, 1) = roks_parameter(3) ! aoo
482 9102 : scf_control%roks_parameter(1, 1, 2) = roks_parameter(4) ! boo
483 9102 : scf_control%roks_parameter(0, 0, 1) = roks_parameter(5) ! avv
484 9102 : scf_control%roks_parameter(0, 0, 2) = roks_parameter(6) ! bvv
485 : END IF
486 : END SELECT
487 :
488 : ! should be moved to printkey
489 9102 : CALL section_vals_val_get(scf_section, "eps_lumo", r_val=scf_control%eps_lumos)
490 9102 : CALL section_vals_val_get(scf_section, "max_iter_lumo", i_val=scf_control%max_iter_lumos)
491 :
492 : ! Extra MOs, e.g. for smearing
493 9102 : CALL section_vals_val_get(scf_section, "added_mos", c_vals=added_mos)
494 9102 : CPASSERT(ASSOCIATED(added_mos))
495 9102 : IF (SIZE(added_mos) > 0) THEN
496 27306 : scf_control%added_mos_auto(:) = .FALSE.
497 19226 : DO i = 1, MIN(SIZE(added_mos), SIZE(scf_control%added_mos))
498 10124 : added_mos_string = ADJUSTL(added_mos(i))
499 10124 : CALL uppercase(added_mos_string)
500 19226 : IF (TRIM(added_mos_string) == "AUTO") THEN
501 30 : scf_control%added_mos(i) = 0
502 30 : scf_control%added_mos_auto(i) = .TRUE.
503 : ELSE
504 10094 : CALL read_integer_object(TRIM(added_mos(i)), added_mos_value, error_message)
505 10094 : IF (LEN_TRIM(error_message) > 0) THEN
506 : CALL cp_abort(__LOCATION__, &
507 : "Invalid ADDED_MOS value '"//TRIM(added_mos(i))// &
508 0 : "'. Use an integer or AUTO.")
509 : END IF
510 10094 : scf_control%added_mos(i) = added_mos_value
511 : END IF
512 : END DO
513 9102 : IF (SIZE(added_mos) == 1 .AND. scf_control%added_mos_auto(1)) THEN
514 30 : scf_control%added_mos_auto(2) = .TRUE.
515 : END IF
516 : END IF
517 :
518 9102 : CALL section_vals_val_get(scf_section, "max_scf_history", i_val=scf_control%max_scf_hist)
519 9102 : CALL section_vals_val_get(scf_section, "eps_scf_history", r_val=scf_control%eps_scf_hist)
520 :
521 9102 : IF (scf_control%level_shift /= 0.0_dp) scf_control%use_cholesky = .FALSE.
522 :
523 : ! Outer SCF subsection
524 9102 : outer_scf_section => section_vals_get_subs_vals(scf_section, "OUTER_SCF")
525 9102 : CALL outer_scf_read_parameters(scf_control%outer_scf, outer_scf_section)
526 :
527 9102 : smear_section => section_vals_get_subs_vals(scf_section, "SMEAR")
528 9102 : CALL init_smear(scf_control%smear)
529 9102 : CALL read_smear_section(scf_control%smear, smear_section)
530 :
531 : do_mixing = .FALSE.
532 9102 : mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
533 : CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
534 9102 : l_val=do_mixing)
535 9102 : IF (do_mixing) THEN
536 : CALL section_vals_val_get(mixing_section, "METHOD", &
537 9102 : i_val=scf_control%mixing_method)
538 9102 : CALL section_vals_val_get(mixing_section, "NMIXING", i_val=scf_control%nmixing)
539 : END IF ! do mixing
540 :
541 9102 : gce_section => section_vals_get_subs_vals(scf_section, "GCE")
542 9102 : CALL init_gce(scf_control%gce)
543 9102 : CALL read_gce_section(scf_control%gce, gce_section)
544 :
545 9102 : CALL timestop(handle)
546 :
547 9102 : END SUBROUTINE scf_c_read_parameters
548 :
549 : ! **************************************************************************************************
550 : !> \brief ...
551 : !> \param smear ...
552 : ! **************************************************************************************************
553 9102 : SUBROUTINE init_smear(smear)
554 : TYPE(smear_type), POINTER :: smear
555 :
556 9102 : CPASSERT(.NOT. ASSOCIATED(smear))
557 9102 : ALLOCATE (smear)
558 : smear%do_smear = .FALSE.
559 9102 : smear%method = smear_energy_window
560 9102 : smear%electronic_temperature = 0.0_dp
561 9102 : smear%eps_fermi_dirac = 1.0E-5_dp
562 9102 : smear%fixed_mag_mom = -100.0_dp
563 9102 : smear%window_size = 0.0_dp
564 9102 : smear%smearing_width = 0.0_dp
565 : NULLIFY (smear%list)
566 9102 : END SUBROUTINE init_smear
567 :
568 : ! **************************************************************************************************
569 : !> \brief ...
570 : !> \param smear ...
571 : !> \param smear_section ...
572 : ! **************************************************************************************************
573 9102 : SUBROUTINE read_smear_section(smear, smear_section)
574 : TYPE(smear_type), POINTER :: smear
575 : TYPE(section_vals_type), POINTER :: smear_section
576 :
577 9102 : REAL(KIND=dp), DIMENSION(:), POINTER :: r_vals
578 :
579 9102 : NULLIFY (r_vals)
580 :
581 : CALL section_vals_val_get(smear_section, "_SECTION_PARAMETERS_", &
582 9102 : l_val=smear%do_smear)
583 9102 : IF (smear%do_smear) THEN
584 : CALL section_vals_val_get(smear_section, "METHOD", &
585 1066 : i_val=smear%method)
586 : CALL section_vals_val_get(smear_section, "ELECTRONIC_TEMPERATURE", &
587 1066 : r_val=smear%electronic_temperature)
588 : CALL section_vals_val_get(smear_section, "EPS_FERMI_DIRAC", &
589 1066 : r_val=smear%eps_fermi_dirac)
590 : CALL section_vals_val_get(smear_section, "WINDOW_SIZE", &
591 1066 : r_val=smear%window_size)
592 : IF (smear%method == smear_gaussian .OR. &
593 1066 : smear%method == smear_mp .OR. &
594 : smear%method == smear_mv) THEN
595 : CALL section_vals_val_get(smear_section, "SIGMA", &
596 76 : r_val=smear%smearing_width)
597 : END IF
598 1066 : IF (smear%method == smear_list) THEN
599 : CALL section_vals_val_get(smear_section, "LIST", &
600 2 : r_vals=r_vals)
601 2 : CPASSERT(ASSOCIATED(r_vals))
602 6 : ALLOCATE (smear%list(SIZE(r_vals)))
603 28 : smear%list = r_vals
604 : END IF
605 : CALL section_vals_val_get(smear_section, "FIXED_MAGNETIC_MOMENT", &
606 1066 : r_val=smear%fixed_mag_mom)
607 : END IF ! do smear
608 9102 : END SUBROUTINE read_smear_section
609 :
610 : ! **************************************************************************************************
611 : !> \brief ...
612 : !> \param gce ...
613 : ! **************************************************************************************************
614 9102 : SUBROUTINE init_gce(gce)
615 : TYPE(gce_type), POINTER :: gce
616 :
617 9102 : CPASSERT(.NOT. ASSOCIATED(gce))
618 9102 : ALLOCATE (gce)
619 : gce%do_gce = .FALSE.
620 : gce%target_workfunction = 0.16_dp
621 : gce%prev_workfunction = -1001.0_dp
622 : gce%ref_esp = 0.0_dp
623 : gce%mixing_coef = 0.3_dp
624 9102 : END SUBROUTINE init_gce
625 :
626 : ! **************************************************************************************************
627 : !> \brief ...
628 : !> \param gce ...
629 : !> \param gce_section ...
630 : ! **************************************************************************************************
631 9102 : SUBROUTINE read_gce_section(gce, gce_section)
632 : TYPE(gce_type), POINTER :: gce
633 : TYPE(section_vals_type), POINTER :: gce_section
634 :
635 : CALL section_vals_val_get(gce_section, "_SECTION_PARAMETERS_", &
636 9102 : l_val=gce%do_gce)
637 9102 : IF (gce%do_gce) THEN
638 : CALL section_vals_val_get(gce_section, "TARGET_WORKFUNCTION", &
639 2 : r_val=gce%target_workfunction)
640 : CALL section_vals_val_get(gce_section, "MIXING_COEF", &
641 2 : r_val=gce%mixing_coef)
642 : END IF ! do gce
643 9102 : END SUBROUTINE read_gce_section
644 :
645 : ! **************************************************************************************************
646 : !> \brief writes out the scf parameters
647 : !> \param scf_control the object you want to print
648 : !> \param dft_section ...
649 : !> \par History
650 : !> 05.2001 created [Matthias]
651 : !> 09.2002 created separated scf_control type [fawzi]
652 : !> \author Matthias Krack
653 : ! **************************************************************************************************
654 8580 : SUBROUTINE scf_c_write_parameters(scf_control, dft_section)
655 :
656 : TYPE(scf_control_type), INTENT(IN) :: scf_control
657 : TYPE(section_vals_type), POINTER :: dft_section
658 :
659 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_write_parameters'
660 :
661 : INTEGER :: handle, output_unit, roks_scheme
662 : LOGICAL :: roks
663 : REAL(KIND=dp) :: elec_temp
664 : TYPE(cp_logger_type), POINTER :: logger
665 : TYPE(enumeration_type), POINTER :: enum
666 : TYPE(keyword_type), POINTER :: keyword
667 : TYPE(section_type), POINTER :: section
668 : TYPE(section_vals_type), POINTER :: scf_section
669 :
670 8580 : CALL timeset(routineN, handle)
671 :
672 8580 : NULLIFY (logger)
673 8580 : logger => cp_get_default_logger()
674 :
675 8580 : NULLIFY (scf_section)
676 8580 : NULLIFY (section)
677 :
678 8580 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
679 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
680 8580 : extension=".scfLog")
681 :
682 8580 : IF (output_unit > 0) THEN
683 :
684 4302 : IF (scf_control%max_scf > 0) THEN
685 :
686 3981 : CALL create_scf_section(section)
687 :
688 3981 : keyword => section_get_keyword(section, "SCF_GUESS")
689 3981 : CALL keyword_get(keyword, enum=enum)
690 :
691 3981 : IF (.NOT. scf_control%non_selfconsistent .OR. scf_control%force_scf_calculation) THEN
692 : WRITE (UNIT=output_unit, &
693 : FMT="(/,/,T2,A,T25,A,T51,A30,/,T25,56('-'),3(/,T25,A,T76,I5),/, "// &
694 : "T25,56('-'),4(/,T25,A,T72,ES9.2),/,T25,56('-'), "// &
695 : "1(/,T25,A,T71,F10.6))") &
696 3593 : "SCF PARAMETERS", &
697 3593 : "Density guess: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%density_guess))), &
698 3593 : "max_scf: ", scf_control%max_scf, &
699 3593 : "max_scf_history: ", scf_control%max_scf_hist, &
700 3593 : "max_diis: ", scf_control%max_diis, &
701 3593 : "eps_scf: ", scf_control%eps_scf, &
702 3593 : "eps_scf_history: ", scf_control%eps_scf_hist, &
703 3593 : "eps_diis: ", scf_control%eps_diis, &
704 3593 : "eps_eigval: ", scf_control%eps_eigval, &
705 7186 : "level_shift [a.u.]:", scf_control%level_shift
706 :
707 3593 : IF (scf_control%density_guess == external_density_guess) THEN
708 : WRITE (UNIT=output_unit, FMT="(T25,A,T51,A30)") &
709 1 : "External density: ", ADJUSTR(TRIM(scf_control%external_density_file_name))
710 : END IF
711 :
712 3593 : IF (scf_control%use_diag) THEN
713 2343 : keyword => section_get_keyword(section, "DIAGONALIZATION%UPDATE_METHOD")
714 2343 : CALL keyword_get(keyword, enum=enum)
715 : WRITE (UNIT=output_unit, FMT="(T25,A,T51,A30)") &
716 2343 : "SCF update method: ", &
717 4686 : ADJUSTR(TRIM(enum_i2c(enum, scf_control%diagonalization%update_method)))
718 2343 : IF (scf_control%diagonalization%update_method == diag_update_method_adiis) THEN
719 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,I10)") &
720 8 : "ADIIS max history: ", scf_control%diagonalization%max_history
721 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,L10)") &
722 8 : "ADIIS optimal damping: ", scf_control%diagonalization%do_oda
723 : END IF
724 : END IF
725 : END IF
726 :
727 11913 : IF (ANY(scf_control%added_mos_auto)) THEN
728 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
729 15 : "added MOs (auto) ", scf_control%added_mos
730 11898 : ELSE IF (SUM(ABS(scf_control%added_mos)) > 0) THEN
731 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
732 780 : "added MOs ", scf_control%added_mos
733 : END IF
734 :
735 3981 : IF (scf_control%diagonalization%mom) THEN
736 : ! TODO extend the output with further parameters
737 10 : WRITE (UNIT=output_unit, FMT="(T25,A)") "MOM enabled"
738 : END IF
739 :
740 3981 : IF (scf_control%mixing_method > 0 .AND. .NOT. scf_control%use_ot .AND. &
741 : .NOT. scf_control%non_selfconsistent) THEN
742 2343 : keyword => section_get_keyword(section, "MIXING%METHOD")
743 2343 : CALL keyword_get(keyword, enum=enum)
744 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
745 2343 : REPEAT("-", 56), &
746 4686 : "Mixing method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%mixing_method)))
747 2343 : IF (scf_control%mixing_method > 1) THEN
748 237 : WRITE (UNIT=output_unit, FMT="(T47,A34)") "charge density mixing in g-space"
749 : END IF
750 : END IF
751 3981 : IF (scf_control%smear%do_smear) THEN
752 586 : keyword => section_get_keyword(section, "SMEAR%METHOD")
753 586 : CALL keyword_get(keyword, enum=enum)
754 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
755 586 : REPEAT("-", 56), &
756 1172 : "Smear method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%smear%method)))
757 1128 : SELECT CASE (scf_control%smear%method)
758 : CASE (smear_fermi_dirac)
759 : elec_temp = cp_unit_from_cp2k(scf_control%smear%electronic_temperature, &
760 542 : "K")
761 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
762 542 : "Electronic temperature [K]:", elec_temp
763 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
764 542 : "Electronic temperature [a.u.]:", scf_control%smear%electronic_temperature, &
765 1084 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
766 542 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
767 90 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
768 : CASE (smear_gaussian, smear_mp, smear_mv)
769 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
770 37 : "Smearing width (sigma) [a.u.]:", scf_control%smear%smearing_width, &
771 74 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
772 37 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) THEN
773 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
774 0 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
775 : END IF
776 : CASE (smear_energy_window)
777 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
778 586 : "Smear window [a.u.]: ", scf_control%smear%window_size
779 : END SELECT
780 : END IF
781 :
782 3981 : IF (scf_control%gce%do_gce) THEN
783 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T61,F20.1)") &
784 1 : REPEAT("-", 56), &
785 2 : "Target workfunction [eV]:", scf_control%gce%target_workfunction
786 1 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") "Mixing coefficient:", scf_control%gce%mixing_coef
787 1 : WRITE (UNIT=output_unit, FMT="(T25,A)") "Grand canonical SCF is activated."
788 : END IF
789 :
790 3981 : CALL section_vals_val_get(dft_section, "ROKS", l_val=roks)
791 3981 : IF (roks .AND. (.NOT. scf_control%use_ot)) THEN
792 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", &
793 22 : i_val=roks_scheme)
794 22 : keyword => section_get_keyword(section, "ROKS_SCHEME")
795 22 : CALL keyword_get(keyword, enum=enum)
796 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
797 22 : REPEAT("-", 56), &
798 44 : "ROKS scheme:", ADJUSTR(TRIM(enum_i2c(enum, roks_scheme)))
799 0 : SELECT CASE (roks_scheme)
800 : CASE (general_roks)
801 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
802 0 : "ROKS parameter f:", scf_control%roks_f
803 : CASE (high_spin_roks)
804 : WRITE (UNIT=output_unit, &
805 : FMT="(T25,A,6(/,T25,A,T71,F10.6))") &
806 22 : "ROKS parameters: a)lpha, b)eta; c)losed, o)pen, v)irtual", &
807 22 : "acc", scf_control%roks_parameter(2, 2, 1), &
808 22 : "bcc", scf_control%roks_parameter(2, 2, 2), &
809 22 : "aoo", scf_control%roks_parameter(1, 1, 1), &
810 22 : "boo", scf_control%roks_parameter(1, 1, 2), &
811 22 : "avv", scf_control%roks_parameter(0, 0, 1), &
812 44 : "bvv", scf_control%roks_parameter(0, 0, 2)
813 : END SELECT
814 : END IF
815 3981 : CALL section_release(section)
816 :
817 3981 : IF (scf_control%outer_scf%have_scf) THEN
818 815 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "Outer loop SCF in use "
819 1625 : SELECT CASE (scf_control%outer_scf%type)
820 : CASE (outer_scf_none)
821 810 : WRITE (output_unit, '(T25,A)') "No variables optimised in outer loop"
822 : CASE (outer_scf_ddapc_constraint)
823 5 : WRITE (output_unit, '(T25,A)') "DDAPC constraint enforced"
824 : CASE (outer_scf_s2_constraint)
825 0 : WRITE (output_unit, '(T25,A)') "S2 constraint enforced"
826 : CASE (outer_scf_basis_center_opt)
827 0 : WRITE (output_unit, '(T25,A)') "Floating basis function optimization enforced"
828 : CASE (outer_scf_cdft_constraint)
829 0 : CPABORT("CDFT constraints must be defined in QS&CDFT")
830 : CASE DEFAULT
831 815 : CPABORT("Unknown outer SCF type")
832 : END SELECT
833 815 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "eps_scf", scf_control%outer_scf%eps_scf
834 815 : WRITE (output_unit, '(T25,A,T72,I9)') "max_scf", scf_control%outer_scf%max_scf
835 1625 : SELECT CASE (scf_control%outer_scf%optimizer)
836 : CASE (outer_scf_optimizer_none)
837 810 : WRITE (output_unit, '(T25,A)') "No outer loop optimization"
838 : CASE (outer_scf_optimizer_sd)
839 2 : WRITE (output_unit, '(T25,A)') "Steepest descent optimization"
840 : CASE (outer_scf_optimizer_bisect)
841 1 : WRITE (output_unit, '(T25,A)') "Gradient bisection"
842 1 : WRITE (output_unit, '(T25,A,T72,I9)') "bisect_trust_count", scf_control%outer_scf%bisect_trust_count
843 : CASE (outer_scf_optimizer_diis)
844 2 : WRITE (output_unit, '(T25,A)') "DIIS optimization"
845 2 : WRITE (output_unit, '(T25,A,T72,I9)') "DIIS buffer length", &
846 4 : scf_control%outer_scf%diis_buffer_length
847 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
848 : outer_scf_optimizer_newton_ls)
849 0 : CPABORT("Selected optimizer only compatible with CDFT")
850 : CASE (outer_scf_optimizer_secant)
851 0 : WRITE (output_unit, '(T25,A)') "Optimization with the secant method"
852 : CASE DEFAULT
853 815 : CPABORT("Unknown outer SCF optimizer")
854 : END SELECT
855 815 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "step_size", scf_control%outer_scf%step_size
856 : ELSE
857 3166 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "No outer SCF"
858 : END IF
859 :
860 : END IF ! max_scf > 0
861 :
862 : END IF ! output_unit > 0
863 :
864 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
865 8580 : "PRINT%PROGRAM_RUN_INFO")
866 :
867 8580 : CALL timestop(handle)
868 :
869 8580 : END SUBROUTINE scf_c_write_parameters
870 :
871 : ! **************************************************************************************************
872 :
873 : ! **************************************************************************************************
874 : !> \brief ...
875 : !> \param settings ...
876 : !> \param scf_section ...
877 : ! **************************************************************************************************
878 40 : SUBROUTINE ot_diag_read_input(settings, scf_section)
879 : TYPE(qs_ot_settings_type) :: settings
880 : TYPE(section_vals_type), POINTER :: scf_section
881 :
882 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_diag_read_input'
883 :
884 : INTEGER :: handle, output_unit
885 : LOGICAL :: explicit
886 : TYPE(cp_logger_type), POINTER :: logger
887 : TYPE(section_vals_type), POINTER :: ot_section
888 :
889 20 : CALL timeset(routineN, handle)
890 :
891 20 : logger => cp_get_default_logger()
892 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
893 20 : extension=".log")
894 :
895 : ! decide default settings
896 20 : CALL qs_ot_settings_init(settings)
897 :
898 : ! use ot input new style
899 20 : ot_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%OT")
900 20 : CALL section_vals_get(ot_section, explicit=explicit)
901 :
902 20 : CALL ot_readwrite_input(settings, ot_section, output_unit, eigensolver=.TRUE.)
903 :
904 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
905 20 : "PRINT%PROGRAM_RUN_INFO")
906 :
907 20 : CALL timestop(handle)
908 :
909 20 : END SUBROUTINE ot_diag_read_input
910 :
911 : ! **************************************************************************************************
912 :
913 0 : END MODULE scf_control_types
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