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 physcon, ONLY: evolt
53 : USE qs_cdft_opt_types, ONLY: cdft_opt_type_release
54 : USE qs_ot_types, ONLY: ot_readwrite_input,&
55 : qs_ot_settings_init,&
56 : qs_ot_settings_type
57 : USE string_utilities, ONLY: uppercase
58 : #include "./base/base_uses.f90"
59 :
60 : IMPLICIT NONE
61 :
62 : PRIVATE
63 :
64 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'scf_control_types'
65 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
66 :
67 : ! Public data types
68 :
69 : PUBLIC :: scf_control_type, &
70 : smear_type, &
71 : gce_type
72 :
73 : ! Public subroutines
74 :
75 : PUBLIC :: scf_c_create, &
76 : scf_c_read_parameters, &
77 : scf_c_release, &
78 : scf_c_write_parameters
79 :
80 : ! **************************************************************************************************
81 : !> \brief contains the parameters needed by a scf run
82 : !> \param density_guess how to choose the initial density
83 : !> (CORE,RANDOM,RESTART,ATOMIC,FROZEN)
84 : !> \param eps_eigval wanted error on the eigenvalues
85 : !> \param eps_scf whanted error on the whole scf
86 : !> \param level_shift amount of level shift
87 : !> \param p_mix how to mix the new and old densities in non diss iterations
88 : !> \param eps_lumos error on the lumos calculated at the end of the scf
89 : !> \param max_iter_lumus maxumum number of iterations used to calculate
90 : !> the lumos at the end of the scf
91 : !> \param max_scf max scf iterations
92 : !> \param added_mos additional number of MOs that might be used in the SCF
93 : !> \param step_size the optimizer step size
94 : !> \param cdft_opt_control settings for optimizers that work only together with CDFT constraints
95 : !> \par History
96 : !> 09.2002 created [fawzi]
97 : !> \author Fawzi Mohamed
98 : ! **************************************************************************************************
99 : TYPE smear_type
100 : LOGICAL :: do_smear = .FALSE.
101 : LOGICAL :: common_mu = .FALSE.
102 : INTEGER :: method = -1
103 : REAL(KIND=dp) :: electronic_temperature = -1.0_dp, &
104 : fixed_mag_mom = -1.0_dp, &
105 : eps_fermi_dirac = -1.0_dp, &
106 : window_size = -1.0_dp, &
107 : smearing_width = -1.0_dp
108 : REAL(KIND=dp), DIMENSION(:), POINTER :: list => NULL()
109 : END TYPE smear_type
110 :
111 : TYPE diagonalization_type
112 : INTEGER :: method = -1, update_method = -1, max_history = -1
113 : REAL(KIND=dp) :: eps_jacobi = -1.0_dp
114 : REAL(KIND=dp) :: jacobi_threshold = -1.0_dp
115 : REAL(KIND=dp) :: adiis_shift = 0.0_dp
116 : INTEGER :: max_iter = -1, nkrylov = -1, nblock_krylov = -1
117 : LOGICAL :: adiis_verbose = .FALSE.
118 : ! Maximum Overlap Method
119 : LOGICAL :: mom = .FALSE., mom_didguess = .FALSE.
120 : INTEGER :: mom_proj_formula = -1
121 : ! indices of de-occupied and newly occupied alpha / beta molecular orbitals
122 : INTEGER, DIMENSION(:), POINTER :: mom_deoccA => NULL(), mom_deoccB => NULL(), &
123 : mom_occA => NULL(), mom_occB => NULL()
124 : ! determines on SCF which iteration MOM will be switched on;
125 : ! since MOs from the previous iteration should be available, it might be at least
126 : ! 1 when wave-function has been read from restart file, or
127 : ! 2 when the atomic guess method has been used
128 : INTEGER :: mom_start = -1
129 : INTEGER :: mom_type = -1
130 : REAL(KIND=dp) :: eps_iter = -1.0_dp
131 : REAL(KIND=dp) :: eps_adapt = -1.0_dp
132 : TYPE(qs_ot_settings_type) :: ot_settings = qs_ot_settings_type()
133 : END TYPE diagonalization_type
134 :
135 : TYPE scf_control_type
136 : TYPE(outer_scf_control_type) :: outer_scf = outer_scf_control_type()
137 : TYPE(smear_type), POINTER :: smear => NULL()
138 : TYPE(diagonalization_type) :: diagonalization = diagonalization_type()
139 : TYPE(gce_type), POINTER :: gce => NULL()
140 : INTEGER :: density_guess = -1, mixing_method = -1
141 : CHARACTER(LEN=default_path_length) :: external_density_file_name = ""
142 : REAL(KIND=dp) :: eps_eigval = -1.0_dp, eps_scf = -1.0_dp, eps_scf_hist = -1.0_dp, &
143 : level_shift = -1.0_dp, &
144 : eps_lumos = -1.0_dp, eps_diis = -1.0_dp
145 : INTEGER :: max_iter_lumos = -1, max_diis = -1, nmixing = -1
146 : INTEGER :: max_scf = -1, max_scf_hist = -1, &
147 : maxl = -1, nkind = -1
148 : LOGICAL :: do_diag_sub = .FALSE., &
149 : use_cholesky = .FALSE., use_ot = .FALSE., &
150 : use_diag = .FALSE., do_outer_scf_reortho = .FALSE., &
151 : ignore_convergence_failure = .FALSE.
152 : LOGICAL :: force_scf_calculation = .FALSE.
153 : LOGICAL :: non_selfconsistent = .FALSE.
154 : INTEGER, DIMENSION(2) :: added_mos = -1
155 : LOGICAL, DIMENSION(2) :: added_mos_auto = .FALSE.
156 : INTEGER :: roks_scheme = -1
157 : REAL(KIND=dp) :: roks_f = -1.0_dp
158 : REAL(KIND=dp), DIMENSION(0:2, 0:2, 1:2) :: roks_parameter = -1.0_dp
159 : END TYPE scf_control_type
160 :
161 : TYPE gce_type
162 : LOGICAL :: do_gce = .FALSE.
163 : REAL(KIND=dp) :: target_workfunction = 0.16_dp, &
164 : ref_esp = 0.0_dp, &
165 : mixing_coef = 0.3_dp, &
166 : prev_workfunction = -1001.0_dp, &
167 : nelec = 0.0_dp
168 : END TYPE gce_type
169 :
170 : CONTAINS
171 :
172 : ! **************************************************************************************************
173 : !> \brief allocates and initializes an scf control object with the default values
174 : !> \param scf_control the object to initialize
175 : !> \par History
176 : !> 09.2002 created [fawzi]
177 : !> - Default ROKS parameters added (05.04.06,MK)
178 : !> \author Fawzi Mohamed
179 : ! **************************************************************************************************
180 9366 : SUBROUTINE scf_c_create(scf_control)
181 :
182 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
183 :
184 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_create'
185 :
186 : INTEGER :: handle
187 :
188 9366 : CALL timeset(routineN, handle)
189 :
190 : ! Load the default values
191 :
192 9366 : IF (scf_control%non_selfconsistent) THEN
193 796 : scf_control%density_guess = no_guess
194 : ELSE
195 8570 : scf_control%density_guess = atomic_guess
196 : END IF
197 9366 : scf_control%eps_eigval = 1.0E-5_dp
198 9366 : scf_control%eps_scf = 1.0E-5_dp
199 9366 : scf_control%eps_scf_hist = 0.0_dp
200 9366 : scf_control%eps_lumos = 1.0E-5_dp
201 9366 : scf_control%max_iter_lumos = 2999
202 9366 : scf_control%eps_diis = 0.1_dp
203 9366 : scf_control%level_shift = 0.0_dp
204 9366 : scf_control%max_diis = 4
205 9366 : scf_control%max_scf = 50
206 9366 : scf_control%nmixing = 2
207 9366 : scf_control%use_cholesky = .TRUE.
208 9366 : scf_control%use_diag = .TRUE.
209 9366 : scf_control%do_diag_sub = .FALSE.
210 9366 : scf_control%use_ot = .FALSE.
211 9366 : scf_control%ignore_convergence_failure = .FALSE.
212 9366 : scf_control%force_scf_calculation = .FALSE.
213 9366 : scf_control%do_outer_scf_reortho = .TRUE.
214 : scf_control%max_diis = 4
215 : scf_control%eps_diis = 0.1_dp
216 28098 : scf_control%added_mos(:) = 0
217 28098 : scf_control%added_mos_auto(:) = .FALSE.
218 9366 : scf_control%max_scf_hist = 0
219 :
220 : !Mixing
221 9366 : IF (scf_control%non_selfconsistent) THEN
222 796 : scf_control%mixing_method = no_mix
223 : ELSE
224 8570 : scf_control%mixing_method = direct_p_mix
225 : END IF
226 :
227 : ! Diagonalization
228 9366 : scf_control%diagonalization%method = 0
229 9366 : scf_control%diagonalization%update_method = diag_update_method_mixing
230 9366 : scf_control%diagonalization%max_history = 16
231 9366 : scf_control%diagonalization%adiis_shift = 0.0_dp
232 9366 : scf_control%diagonalization%adiis_verbose = .FALSE.
233 9366 : scf_control%diagonalization%eps_jacobi = 0.0_dp
234 9366 : scf_control%diagonalization%jacobi_threshold = 1.0E-7_dp
235 9366 : scf_control%diagonalization%max_iter = 0
236 9366 : scf_control%diagonalization%eps_iter = 0.0_dp
237 9366 : scf_control%diagonalization%eps_adapt = 0.0_dp
238 9366 : scf_control%diagonalization%nkrylov = 0
239 9366 : scf_control%diagonalization%nblock_krylov = 0
240 9366 : CALL qs_ot_settings_init(scf_control%diagonalization%ot_settings)
241 :
242 9366 : scf_control%diagonalization%mom = .FALSE.
243 9366 : scf_control%diagonalization%mom_didguess = .FALSE.
244 9366 : scf_control%diagonalization%mom_proj_formula = 0
245 9366 : NULLIFY (scf_control%diagonalization%mom_deoccA)
246 9366 : NULLIFY (scf_control%diagonalization%mom_deoccB)
247 9366 : NULLIFY (scf_control%diagonalization%mom_occA)
248 9366 : NULLIFY (scf_control%diagonalization%mom_occB)
249 9366 : scf_control%diagonalization%mom_start = 0
250 :
251 : ! ROKS
252 :
253 9366 : scf_control%roks_scheme = high_spin_roks
254 9366 : scf_control%roks_f = 0.5_dp
255 :
256 : ! Initialize the diagonal blocks with the default ROKS parameters
257 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
258 :
259 9366 : scf_control%roks_parameter(0, 0, 1) = 1.5_dp ! avv
260 9366 : scf_control%roks_parameter(0, 0, 2) = -0.5_dp ! bvv
261 9366 : scf_control%roks_parameter(1, 1, 1) = 0.5_dp ! aoo
262 9366 : scf_control%roks_parameter(1, 1, 2) = 0.5_dp ! boo
263 9366 : scf_control%roks_parameter(2, 2, 1) = -0.5_dp ! acc
264 9366 : scf_control%roks_parameter(2, 2, 2) = 1.5_dp ! bcc
265 :
266 : ! Initialize off-diagonal blocks (fixed)
267 :
268 9366 : scf_control%roks_parameter(0, 1, 1) = 1.0_dp ! avo
269 9366 : scf_control%roks_parameter(0, 1, 2) = 0.0_dp ! bvo
270 9366 : scf_control%roks_parameter(0, 2, 1) = 0.5_dp ! avc
271 9366 : scf_control%roks_parameter(0, 2, 2) = 0.5_dp ! bvc
272 9366 : scf_control%roks_parameter(1, 2, 1) = 0.0_dp ! aoc
273 9366 : scf_control%roks_parameter(1, 2, 2) = 1.0_dp ! boc
274 :
275 : ! Symmetry enforces
276 :
277 9366 : scf_control%roks_parameter(1, 0, 1) = scf_control%roks_parameter(0, 1, 1) ! aov
278 9366 : scf_control%roks_parameter(1, 0, 2) = scf_control%roks_parameter(0, 1, 2) ! bov
279 9366 : scf_control%roks_parameter(2, 0, 1) = scf_control%roks_parameter(0, 2, 1) ! acv
280 9366 : scf_control%roks_parameter(2, 0, 2) = scf_control%roks_parameter(0, 2, 2) ! bcv
281 9366 : scf_control%roks_parameter(2, 1, 1) = scf_control%roks_parameter(1, 2, 1) ! aco
282 9366 : scf_control%roks_parameter(2, 1, 2) = scf_control%roks_parameter(1, 2, 2) ! bco
283 :
284 : ! Outer SCF default settings
285 :
286 9366 : scf_control%outer_scf%have_scf = .FALSE.
287 9366 : scf_control%outer_scf%max_scf = 0
288 9366 : scf_control%outer_scf%eps_scf = 0.0_dp
289 9366 : scf_control%outer_scf%step_size = 0.0_dp
290 9366 : scf_control%outer_scf%type = -1
291 9366 : scf_control%outer_scf%optimizer = -1
292 9366 : scf_control%outer_scf%diis_buffer_length = -1
293 9366 : NULLIFY (scf_control%outer_scf%cdft_opt_control)
294 :
295 : ! Smearing of the MO occupations
296 :
297 9366 : NULLIFY (scf_control%smear)
298 :
299 9366 : CALL timestop(handle)
300 :
301 9366 : END SUBROUTINE scf_c_create
302 :
303 : ! **************************************************************************************************
304 : !> \brief releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
305 : !> \param scf_control the object to free
306 : !> \par History
307 : !> 09.2002 created [fawzi]
308 : !> \author Fawzi Mohamed
309 : !> \note
310 : !> at the moment does nothing
311 : ! **************************************************************************************************
312 9366 : SUBROUTINE scf_c_release(scf_control)
313 :
314 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
315 :
316 9366 : IF (ASSOCIATED(scf_control%smear%list)) THEN
317 0 : DEALLOCATE (scf_control%smear%list)
318 : END IF
319 9366 : DEALLOCATE (scf_control%smear)
320 :
321 9366 : IF (ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) THEN
322 72 : CALL cdft_opt_type_release(scf_control%outer_scf%cdft_opt_control)
323 : END IF
324 :
325 9366 : IF (ASSOCIATED(scf_control%gce)) THEN
326 9366 : DEALLOCATE (scf_control%gce)
327 : END IF
328 :
329 : ! Maximum overlap method orbital indices lists
330 : ! mom_deoccA, mom_deoccB, mom_occA, mom_occB
331 : ! points to memory allocated by input file parser,
332 : ! so they do not have to be deallocated
333 :
334 9366 : END SUBROUTINE scf_c_release
335 :
336 : ! **************************************************************************************************
337 : !> \brief reads the parameters of the scf section into the given scf_control
338 : !> \param scf_control the object that wil contain the values read
339 : !> \param inp_section ...
340 : !> \par History
341 : !> 05.2001 created [Matthias]
342 : !> 09.2002 creaded separated scf_control type [fawzi]
343 : !> \author Matthias Krack
344 : ! **************************************************************************************************
345 37464 : SUBROUTINE scf_c_read_parameters(scf_control, inp_section)
346 :
347 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
348 : TYPE(section_vals_type), POINTER :: inp_section
349 :
350 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_read_parameters'
351 :
352 : CHARACTER(LEN=default_string_length) :: added_mos_string, error_message
353 : CHARACTER(LEN=default_string_length), &
354 9366 : DIMENSION(:), POINTER :: added_mos
355 : INTEGER :: added_mos_value, cholesky_flag, handle, &
356 : i, ialgo
357 : LOGICAL :: do_mixing, explicit
358 9366 : REAL(KIND=dp), DIMENSION(:), POINTER :: roks_parameter
359 : TYPE(section_vals_type), POINTER :: adiis_section, gce_section, &
360 : mixing_section, outer_scf_section, &
361 : scf_section, smear_section
362 :
363 9366 : CALL timeset(routineN, handle)
364 :
365 9366 : scf_section => section_vals_get_subs_vals(inp_section, "SCF")
366 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%_SECTION_PARAMETERS_", &
367 9366 : l_val=scf_control%use_diag)
368 9366 : IF (scf_control%use_diag) THEN
369 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%_SECTION_PARAMETERS_", &
370 742 : l_val=scf_control%do_diag_sub)
371 : END IF
372 9366 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=scf_control%use_ot)
373 9366 : IF (scf_control%use_diag .AND. scf_control%use_ot) THEN
374 : ! don't allow both options to be true
375 0 : CPABORT("Don't activate OT and Diagonaliztion together")
376 9366 : ELSE IF (.NOT. (scf_control%use_diag .OR. scf_control%use_ot)) THEN
377 : ! set default to diagonalization
378 6104 : scf_control%use_diag = .TRUE.
379 : END IF
380 9366 : CALL section_vals_val_get(scf_section, "OT%ALGORITHM", i_val=ialgo)
381 9366 : scf_control%do_outer_scf_reortho = ialgo == ot_algo_taylor_or_diag
382 9366 : CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess)
383 : CALL section_vals_val_get(scf_section, "EXTERNAL_DENSITY_FILE_NAME", &
384 9366 : c_val=scf_control%external_density_file_name)
385 9366 : IF (scf_control%density_guess == external_density_guess .AND. &
386 : LEN_TRIM(scf_control%external_density_file_name) == 0) THEN
387 0 : CPABORT("SCF_GUESS EXTERNAL_DENSITY requires EXTERNAL_DENSITY_FILE_NAME")
388 : END IF
389 9366 : CALL section_vals_val_get(scf_section, "eps_eigval", r_val=scf_control%eps_eigval)
390 9366 : CALL section_vals_val_get(scf_section, "cholesky", i_val=cholesky_flag)
391 9366 : IF (scf_control%use_ot) THEN
392 : ! eps_diis default is 0 for OT
393 2520 : scf_control%eps_diis = 0.0_dp
394 2520 : CALL section_vals_val_get(scf_section, "EPS_DIIS", explicit=explicit)
395 2520 : IF (explicit) THEN
396 2 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
397 : END IF
398 : ELSE
399 6846 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
400 : END IF
401 9366 : IF (cholesky_flag > 0) THEN
402 9188 : scf_control%use_cholesky = .TRUE.
403 : END IF
404 9366 : CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure)
405 9366 : CALL section_vals_val_get(scf_section, "FORCE_SCF_CALCULATION", l_val=scf_control%force_scf_calculation)
406 9366 : CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf)
407 9366 : CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift)
408 9366 : CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis)
409 9366 : CALL section_vals_val_get(scf_section, "max_scf", i_val=scf_control%max_scf)
410 :
411 : ! Diagonaliztion section
412 9366 : IF (scf_control%use_diag) THEN
413 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%ALGORITHM", &
414 6846 : i_val=scf_control%diagonalization%method)
415 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%UPDATE_METHOD", &
416 6846 : i_val=scf_control%diagonalization%update_method)
417 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_JACOBI", &
418 6846 : r_val=scf_control%diagonalization%eps_jacobi)
419 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%JACOBI_THRESHOLD", &
420 6846 : r_val=scf_control%diagonalization%jacobi_threshold)
421 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
422 6846 : i_val=scf_control%diagonalization%max_iter)
423 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
424 6846 : r_val=scf_control%diagonalization%eps_iter)
425 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
426 6846 : r_val=scf_control%diagonalization%eps_adapt)
427 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
428 6846 : i_val=scf_control%diagonalization%nkrylov)
429 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
430 6846 : i_val=scf_control%diagonalization%nblock_krylov)
431 6846 : IF (scf_control%diagonalization%method == diag_ot) THEN
432 : ! read OT section
433 24 : CALL ot_diag_read_input(scf_control%diagonalization%ot_settings, scf_section)
434 : END IF
435 : ! read maximum overlap method's parameters
436 : CALL section_vals_val_get(scf_section, "MOM%_SECTION_PARAMETERS_", &
437 6846 : l_val=scf_control%diagonalization%MOM)
438 6846 : IF (scf_control%diagonalization%mom) THEN
439 : CALL section_vals_val_get(scf_section, "MOM%MOM_TYPE", &
440 22 : i_val=scf_control%diagonalization%mom_type)
441 :
442 : CALL section_vals_val_get(scf_section, "MOM%START_ITER", &
443 22 : i_val=scf_control%diagonalization%mom_start)
444 :
445 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_ALPHA", &
446 22 : i_vals=scf_control%diagonalization%mom_deoccA)
447 :
448 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_BETA", &
449 22 : i_vals=scf_control%diagonalization%mom_deoccB)
450 :
451 : CALL section_vals_val_get(scf_section, "MOM%OCC_ALPHA", &
452 22 : i_vals=scf_control%diagonalization%mom_occA)
453 :
454 : CALL section_vals_val_get(scf_section, "MOM%OCC_BETA", &
455 22 : i_vals=scf_control%diagonalization%mom_occB)
456 :
457 : CALL section_vals_val_get(scf_section, "MOM%PROJ_FORMULA", &
458 22 : i_val=scf_control%diagonalization%mom_proj_formula)
459 : END IF
460 : END IF
461 : ! Read ADIIS section
462 9366 : adiis_section => section_vals_get_subs_vals(scf_section, "ADIIS")
463 : CALL section_vals_val_get(adiis_section, "MAX_HISTORY", &
464 9366 : i_val=scf_control%diagonalization%max_history)
465 : CALL section_vals_val_get(adiis_section, "ADAPTIVE_LEVEL_SHIFT", &
466 9366 : r_val=scf_control%diagonalization%adiis_shift)
467 9366 : IF (.NOT. ieee_is_finite(scf_control%diagonalization%adiis_shift) .OR. &
468 : scf_control%diagonalization%adiis_shift < 0.0_dp) THEN
469 0 : CPABORT("ADIIS%ADAPTIVE_LEVEL_SHIFT must be finite and nonnegative")
470 : END IF
471 9366 : IF (scf_control%diagonalization%adiis_shift > 0.0_dp) THEN
472 4 : IF (scf_control%diagonalization%update_method /= diag_update_method_adiis .OR. &
473 : scf_control%diagonalization%max_history < 2) THEN
474 0 : CPABORT("ADAPTIVE_LEVEL_SHIFT requires UPDATE_METHOD ADIIS and MAX_HISTORY >= 2")
475 : END IF
476 4 : IF (scf_control%level_shift /= 0.0_dp) THEN
477 0 : CPABORT("ADAPTIVE_LEVEL_SHIFT cannot be combined with SCF%LEVEL_SHIFT")
478 : END IF
479 : END IF
480 : CALL section_vals_val_get(adiis_section, "VERBOSE", &
481 9366 : l_val=scf_control%diagonalization%adiis_verbose)
482 : ! Read ROKS parameters
483 9366 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", i_val=scf_control%roks_scheme)
484 :
485 9366 : SELECT CASE (scf_control%roks_scheme)
486 : CASE (general_roks)
487 : ! Read parameters for the general ROKS scheme
488 0 : CALL section_vals_val_get(scf_section, "ROKS_F", r_val=scf_control%roks_f)
489 : CASE (high_spin_roks)
490 : ! Read high-spin ROKS parameters for the diagonal block
491 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
492 9366 : NULLIFY (roks_parameter)
493 9366 : CALL section_vals_val_get(scf_section, "ROKS_PARAMETERS", r_vals=roks_parameter)
494 18732 : IF (ASSOCIATED(roks_parameter)) THEN
495 9366 : scf_control%roks_parameter(2, 2, 1) = roks_parameter(1) ! acc
496 9366 : scf_control%roks_parameter(2, 2, 2) = roks_parameter(2) ! bcc
497 9366 : scf_control%roks_parameter(1, 1, 1) = roks_parameter(3) ! aoo
498 9366 : scf_control%roks_parameter(1, 1, 2) = roks_parameter(4) ! boo
499 9366 : scf_control%roks_parameter(0, 0, 1) = roks_parameter(5) ! avv
500 9366 : scf_control%roks_parameter(0, 0, 2) = roks_parameter(6) ! bvv
501 : END IF
502 : END SELECT
503 :
504 : ! should be moved to printkey
505 9366 : CALL section_vals_val_get(scf_section, "eps_lumo", r_val=scf_control%eps_lumos)
506 9366 : CALL section_vals_val_get(scf_section, "max_iter_lumo", i_val=scf_control%max_iter_lumos)
507 :
508 : ! Extra MOs, e.g. for smearing
509 9366 : CALL section_vals_val_get(scf_section, "added_mos", c_vals=added_mos)
510 9366 : CPASSERT(ASSOCIATED(added_mos))
511 9366 : IF (SIZE(added_mos) > 0) THEN
512 28098 : scf_control%added_mos_auto(:) = .FALSE.
513 19754 : DO i = 1, MIN(SIZE(added_mos), SIZE(scf_control%added_mos))
514 10388 : added_mos_string = ADJUSTL(added_mos(i))
515 10388 : CALL uppercase(added_mos_string)
516 19754 : IF (TRIM(added_mos_string) == "AUTO") THEN
517 42 : scf_control%added_mos(i) = 0
518 42 : scf_control%added_mos_auto(i) = .TRUE.
519 : ELSE
520 10346 : CALL read_integer_object(TRIM(added_mos(i)), added_mos_value, error_message)
521 10346 : IF (LEN_TRIM(error_message) > 0) THEN
522 : CALL cp_abort(__LOCATION__, &
523 : "Invalid ADDED_MOS value '"//TRIM(added_mos(i))// &
524 0 : "'. Use an integer or AUTO.")
525 : END IF
526 10346 : scf_control%added_mos(i) = added_mos_value
527 : END IF
528 : END DO
529 9366 : IF (SIZE(added_mos) == 1 .AND. scf_control%added_mos_auto(1)) THEN
530 42 : scf_control%added_mos_auto(2) = .TRUE.
531 : END IF
532 : END IF
533 :
534 9366 : CALL section_vals_val_get(scf_section, "max_scf_history", i_val=scf_control%max_scf_hist)
535 9366 : CALL section_vals_val_get(scf_section, "eps_scf_history", r_val=scf_control%eps_scf_hist)
536 :
537 9366 : IF (scf_control%level_shift /= 0.0_dp) scf_control%use_cholesky = .FALSE.
538 :
539 : ! Outer SCF subsection
540 9366 : outer_scf_section => section_vals_get_subs_vals(scf_section, "OUTER_SCF")
541 9366 : CALL outer_scf_read_parameters(scf_control%outer_scf, outer_scf_section)
542 :
543 9366 : smear_section => section_vals_get_subs_vals(scf_section, "SMEAR")
544 9366 : CALL init_smear(scf_control%smear)
545 9366 : CALL read_smear_section(scf_control%smear, smear_section)
546 :
547 : do_mixing = .FALSE.
548 9366 : mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
549 : CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
550 9366 : l_val=do_mixing)
551 9366 : IF (do_mixing) THEN
552 : CALL section_vals_val_get(mixing_section, "METHOD", &
553 9366 : i_val=scf_control%mixing_method)
554 9366 : CALL section_vals_val_get(mixing_section, "NMIXING", i_val=scf_control%nmixing)
555 : END IF ! do mixing
556 :
557 9366 : gce_section => section_vals_get_subs_vals(scf_section, "GCE")
558 9366 : CALL init_gce(scf_control%gce)
559 9366 : CALL read_gce_section(scf_control%gce, gce_section)
560 :
561 9366 : CALL timestop(handle)
562 :
563 9366 : END SUBROUTINE scf_c_read_parameters
564 :
565 : ! **************************************************************************************************
566 : !> \brief ...
567 : !> \param smear ...
568 : ! **************************************************************************************************
569 9366 : SUBROUTINE init_smear(smear)
570 : TYPE(smear_type), POINTER :: smear
571 :
572 9366 : CPASSERT(.NOT. ASSOCIATED(smear))
573 9366 : ALLOCATE (smear)
574 : smear%do_smear = .FALSE.
575 9366 : smear%method = smear_energy_window
576 9366 : smear%electronic_temperature = 0.0_dp
577 9366 : smear%eps_fermi_dirac = 1.0E-5_dp
578 9366 : smear%fixed_mag_mom = -100.0_dp
579 9366 : smear%window_size = 0.0_dp
580 9366 : smear%smearing_width = 0.0_dp
581 : NULLIFY (smear%list)
582 9366 : END SUBROUTINE init_smear
583 :
584 : ! **************************************************************************************************
585 : !> \brief ...
586 : !> \param smear ...
587 : !> \param smear_section ...
588 : ! **************************************************************************************************
589 9366 : SUBROUTINE read_smear_section(smear, smear_section)
590 : TYPE(smear_type), POINTER :: smear
591 : TYPE(section_vals_type), POINTER :: smear_section
592 :
593 9366 : REAL(KIND=dp), DIMENSION(:), POINTER :: r_vals
594 :
595 9366 : NULLIFY (r_vals)
596 :
597 : CALL section_vals_val_get(smear_section, "_SECTION_PARAMETERS_", &
598 9366 : l_val=smear%do_smear)
599 9366 : IF (smear%do_smear) THEN
600 : CALL section_vals_val_get(smear_section, "METHOD", &
601 1110 : i_val=smear%method)
602 : CALL section_vals_val_get(smear_section, "ELECTRONIC_TEMPERATURE", &
603 1110 : r_val=smear%electronic_temperature)
604 : CALL section_vals_val_get(smear_section, "EPS_FERMI_DIRAC", &
605 1110 : r_val=smear%eps_fermi_dirac)
606 : CALL section_vals_val_get(smear_section, "WINDOW_SIZE", &
607 1110 : r_val=smear%window_size)
608 : IF (smear%method == smear_gaussian .OR. &
609 1110 : smear%method == smear_mp .OR. &
610 : smear%method == smear_mv) THEN
611 : CALL section_vals_val_get(smear_section, "SIGMA", &
612 82 : r_val=smear%smearing_width)
613 : END IF
614 1110 : IF (smear%method == smear_list) THEN
615 : CALL section_vals_val_get(smear_section, "LIST", &
616 0 : r_vals=r_vals)
617 0 : CPASSERT(ASSOCIATED(r_vals))
618 0 : ALLOCATE (smear%list(SIZE(r_vals)))
619 0 : smear%list = r_vals
620 : END IF
621 : CALL section_vals_val_get(smear_section, "FIXED_MAGNETIC_MOMENT", &
622 1110 : r_val=smear%fixed_mag_mom)
623 : END IF ! do smear
624 9366 : END SUBROUTINE read_smear_section
625 :
626 : ! **************************************************************************************************
627 : !> \brief ...
628 : !> \param gce ...
629 : ! **************************************************************************************************
630 9366 : SUBROUTINE init_gce(gce)
631 : TYPE(gce_type), POINTER :: gce
632 :
633 9366 : CPASSERT(.NOT. ASSOCIATED(gce))
634 9366 : ALLOCATE (gce)
635 : gce%do_gce = .FALSE.
636 : gce%target_workfunction = 0.16_dp
637 : gce%prev_workfunction = -1001.0_dp
638 : gce%ref_esp = 0.0_dp
639 : gce%mixing_coef = 0.3_dp
640 9366 : END SUBROUTINE init_gce
641 :
642 : ! **************************************************************************************************
643 : !> \brief ...
644 : !> \param gce ...
645 : !> \param gce_section ...
646 : ! **************************************************************************************************
647 9366 : SUBROUTINE read_gce_section(gce, gce_section)
648 : TYPE(gce_type), POINTER :: gce
649 : TYPE(section_vals_type), POINTER :: gce_section
650 :
651 : CALL section_vals_val_get(gce_section, "_SECTION_PARAMETERS_", &
652 9366 : l_val=gce%do_gce)
653 9366 : IF (gce%do_gce) THEN
654 : CALL section_vals_val_get(gce_section, "TARGET_WORKFUNCTION", &
655 8 : r_val=gce%target_workfunction)
656 : CALL section_vals_val_get(gce_section, "MIXING_COEF", &
657 8 : r_val=gce%mixing_coef)
658 : END IF ! do gce
659 9366 : END SUBROUTINE read_gce_section
660 :
661 : ! **************************************************************************************************
662 : !> \brief writes out the scf parameters
663 : !> \param scf_control the object you want to print
664 : !> \param dft_section ...
665 : !> \par History
666 : !> 05.2001 created [Matthias]
667 : !> 09.2002 created separated scf_control type [fawzi]
668 : !> \author Matthias Krack
669 : ! **************************************************************************************************
670 8872 : SUBROUTINE scf_c_write_parameters(scf_control, dft_section)
671 :
672 : TYPE(scf_control_type), INTENT(IN) :: scf_control
673 : TYPE(section_vals_type), POINTER :: dft_section
674 :
675 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_write_parameters'
676 :
677 : INTEGER :: handle, output_unit, roks_scheme
678 : LOGICAL :: roks
679 : REAL(KIND=dp) :: elec_temp
680 : TYPE(cp_logger_type), POINTER :: logger
681 : TYPE(enumeration_type), POINTER :: enum
682 : TYPE(keyword_type), POINTER :: keyword
683 : TYPE(section_type), POINTER :: section
684 : TYPE(section_vals_type), POINTER :: scf_section
685 :
686 8872 : CALL timeset(routineN, handle)
687 :
688 8872 : NULLIFY (logger)
689 8872 : logger => cp_get_default_logger()
690 :
691 8872 : NULLIFY (scf_section)
692 8872 : NULLIFY (section)
693 :
694 8872 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
695 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
696 8872 : extension=".scfLog")
697 :
698 8872 : IF (output_unit > 0) THEN
699 :
700 4439 : IF (scf_control%max_scf > 0) THEN
701 :
702 4118 : CALL create_scf_section(section)
703 :
704 4118 : keyword => section_get_keyword(section, "SCF_GUESS")
705 4118 : CALL keyword_get(keyword, enum=enum)
706 :
707 4118 : IF (.NOT. scf_control%non_selfconsistent .OR. scf_control%force_scf_calculation) THEN
708 : WRITE (UNIT=output_unit, &
709 : FMT="(/,/,T2,A,T25,A,T51,A30,/,T25,56('-'),3(/,T25,A,T76,I5),/, "// &
710 : "T25,56('-'),4(/,T25,A,T72,ES9.2),/,T25,56('-'), "// &
711 : "1(/,T25,A,T71,F10.6))") &
712 3730 : "SCF PARAMETERS", &
713 3730 : "Density guess: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%density_guess))), &
714 3730 : "max_scf: ", scf_control%max_scf, &
715 3730 : "max_scf_history: ", scf_control%max_scf_hist, &
716 3730 : "max_diis: ", scf_control%max_diis, &
717 3730 : "eps_scf: ", scf_control%eps_scf, &
718 3730 : "eps_scf_history: ", scf_control%eps_scf_hist, &
719 3730 : "eps_diis: ", scf_control%eps_diis, &
720 3730 : "eps_eigval: ", scf_control%eps_eigval, &
721 7460 : "level_shift [a.u.]:", scf_control%level_shift
722 :
723 3730 : IF (scf_control%density_guess == external_density_guess) THEN
724 : WRITE (UNIT=output_unit, FMT="(T25,A,T51,A30)") &
725 1 : "External density: ", ADJUSTR(TRIM(scf_control%external_density_file_name))
726 : END IF
727 :
728 3730 : IF (scf_control%use_diag) THEN
729 2452 : keyword => section_get_keyword(section, "DIAGONALIZATION%UPDATE_METHOD")
730 2452 : CALL keyword_get(keyword, enum=enum)
731 : WRITE (UNIT=output_unit, FMT="(T25,A,T51,A30)") &
732 2452 : "SCF update method: ", &
733 4904 : ADJUSTR(TRIM(enum_i2c(enum, scf_control%diagonalization%update_method)))
734 2452 : IF (scf_control%diagonalization%update_method == diag_update_method_adiis) THEN
735 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,I10)") &
736 6 : "ADIIS max history: ", scf_control%diagonalization%max_history
737 : END IF
738 : END IF
739 : END IF
740 :
741 12312 : IF (ANY(scf_control%added_mos_auto)) THEN
742 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
743 21 : "added MOs (auto) ", scf_control%added_mos
744 12291 : ELSE IF (SUM(ABS(scf_control%added_mos)) > 0) THEN
745 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
746 830 : "added MOs ", scf_control%added_mos
747 : END IF
748 :
749 4118 : IF (scf_control%diagonalization%mom) THEN
750 : ! TODO extend the output with further parameters
751 11 : WRITE (UNIT=output_unit, FMT="(T25,A)") "MOM enabled"
752 : END IF
753 :
754 4118 : IF (scf_control%mixing_method > 0 .AND. .NOT. scf_control%use_ot .AND. &
755 : .NOT. scf_control%non_selfconsistent) THEN
756 2452 : keyword => section_get_keyword(section, "MIXING%METHOD")
757 2452 : CALL keyword_get(keyword, enum=enum)
758 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
759 2452 : REPEAT("-", 56), &
760 4904 : "Mixing method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%mixing_method)))
761 2452 : IF (scf_control%mixing_method > 1) THEN
762 310 : WRITE (UNIT=output_unit, FMT="(T47,A34)") "charge density mixing in g-space"
763 : END IF
764 : END IF
765 4118 : IF (scf_control%smear%do_smear) THEN
766 608 : keyword => section_get_keyword(section, "SMEAR%METHOD")
767 608 : CALL keyword_get(keyword, enum=enum)
768 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
769 608 : REPEAT("-", 56), &
770 1216 : "Smear method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%smear%method)))
771 1170 : SELECT CASE (scf_control%smear%method)
772 : CASE (smear_fermi_dirac)
773 : elec_temp = cp_unit_from_cp2k(scf_control%smear%electronic_temperature, &
774 562 : "K")
775 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
776 562 : "Electronic temperature [K]:", elec_temp
777 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
778 562 : "Electronic temperature [a.u.]:", scf_control%smear%electronic_temperature, &
779 1124 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
780 562 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
781 91 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
782 : CASE (smear_gaussian, smear_mp, smear_mv)
783 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
784 40 : "Smearing width (sigma) [a.u.]:", scf_control%smear%smearing_width, &
785 80 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
786 40 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) THEN
787 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
788 0 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
789 : END IF
790 : CASE (smear_energy_window)
791 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
792 608 : "Smear window [a.u.]: ", scf_control%smear%window_size
793 : END SELECT
794 : END IF
795 :
796 4118 : IF (scf_control%gce%do_gce) THEN
797 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T61,F20.6)") &
798 4 : REPEAT("-", 56), &
799 8 : "Target workfunction [eV]:", scf_control%gce%target_workfunction*evolt
800 4 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") "Mixing coefficient:", scf_control%gce%mixing_coef
801 4 : WRITE (UNIT=output_unit, FMT="(T25,A)") "Grand canonical SCF is activated."
802 : END IF
803 :
804 4118 : CALL section_vals_val_get(dft_section, "ROKS", l_val=roks)
805 4118 : IF (roks .AND. (.NOT. scf_control%use_ot)) THEN
806 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", &
807 22 : i_val=roks_scheme)
808 22 : keyword => section_get_keyword(section, "ROKS_SCHEME")
809 22 : CALL keyword_get(keyword, enum=enum)
810 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
811 22 : REPEAT("-", 56), &
812 44 : "ROKS scheme:", ADJUSTR(TRIM(enum_i2c(enum, roks_scheme)))
813 0 : SELECT CASE (roks_scheme)
814 : CASE (general_roks)
815 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
816 0 : "ROKS parameter f:", scf_control%roks_f
817 : CASE (high_spin_roks)
818 : WRITE (UNIT=output_unit, &
819 : FMT="(T25,A,6(/,T25,A,T71,F10.6))") &
820 22 : "ROKS parameters: a)lpha, b)eta; c)losed, o)pen, v)irtual", &
821 22 : "acc", scf_control%roks_parameter(2, 2, 1), &
822 22 : "bcc", scf_control%roks_parameter(2, 2, 2), &
823 22 : "aoo", scf_control%roks_parameter(1, 1, 1), &
824 22 : "boo", scf_control%roks_parameter(1, 1, 2), &
825 22 : "avv", scf_control%roks_parameter(0, 0, 1), &
826 44 : "bvv", scf_control%roks_parameter(0, 0, 2)
827 : END SELECT
828 : END IF
829 4118 : CALL section_release(section)
830 :
831 4118 : IF (scf_control%outer_scf%have_scf) THEN
832 815 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "Outer loop SCF in use "
833 1625 : SELECT CASE (scf_control%outer_scf%type)
834 : CASE (outer_scf_none)
835 810 : WRITE (output_unit, '(T25,A)') "No variables optimised in outer loop"
836 : CASE (outer_scf_ddapc_constraint)
837 5 : WRITE (output_unit, '(T25,A)') "DDAPC constraint enforced"
838 : CASE (outer_scf_s2_constraint)
839 0 : WRITE (output_unit, '(T25,A)') "S2 constraint enforced"
840 : CASE (outer_scf_basis_center_opt)
841 0 : WRITE (output_unit, '(T25,A)') "Floating basis function optimization enforced"
842 : CASE (outer_scf_cdft_constraint)
843 0 : CPABORT("CDFT constraints must be defined in QS&CDFT")
844 : CASE DEFAULT
845 815 : CPABORT("Unknown outer SCF type")
846 : END SELECT
847 815 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "eps_scf", scf_control%outer_scf%eps_scf
848 815 : WRITE (output_unit, '(T25,A,T72,I9)') "max_scf", scf_control%outer_scf%max_scf
849 1625 : SELECT CASE (scf_control%outer_scf%optimizer)
850 : CASE (outer_scf_optimizer_none)
851 810 : WRITE (output_unit, '(T25,A)') "No outer loop optimization"
852 : CASE (outer_scf_optimizer_sd)
853 2 : WRITE (output_unit, '(T25,A)') "Steepest descent optimization"
854 : CASE (outer_scf_optimizer_bisect)
855 1 : WRITE (output_unit, '(T25,A)') "Gradient bisection"
856 1 : WRITE (output_unit, '(T25,A,T72,I9)') "bisect_trust_count", scf_control%outer_scf%bisect_trust_count
857 : CASE (outer_scf_optimizer_diis)
858 2 : WRITE (output_unit, '(T25,A)') "DIIS optimization"
859 2 : WRITE (output_unit, '(T25,A,T72,I9)') "DIIS buffer length", &
860 4 : scf_control%outer_scf%diis_buffer_length
861 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
862 : outer_scf_optimizer_newton_ls)
863 0 : CPABORT("Selected optimizer only compatible with CDFT")
864 : CASE (outer_scf_optimizer_secant)
865 0 : WRITE (output_unit, '(T25,A)') "Optimization with the secant method"
866 : CASE DEFAULT
867 815 : CPABORT("Unknown outer SCF optimizer")
868 : END SELECT
869 815 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "step_size", scf_control%outer_scf%step_size
870 : ELSE
871 3303 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "No outer SCF"
872 : END IF
873 :
874 : END IF ! max_scf > 0
875 :
876 : END IF ! output_unit > 0
877 :
878 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
879 8872 : "PRINT%PROGRAM_RUN_INFO")
880 :
881 8872 : CALL timestop(handle)
882 :
883 8872 : END SUBROUTINE scf_c_write_parameters
884 :
885 : ! **************************************************************************************************
886 :
887 : ! **************************************************************************************************
888 : !> \brief ...
889 : !> \param settings ...
890 : !> \param scf_section ...
891 : ! **************************************************************************************************
892 48 : SUBROUTINE ot_diag_read_input(settings, scf_section)
893 : TYPE(qs_ot_settings_type) :: settings
894 : TYPE(section_vals_type), POINTER :: scf_section
895 :
896 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_diag_read_input'
897 :
898 : INTEGER :: handle, output_unit
899 : LOGICAL :: explicit
900 : TYPE(cp_logger_type), POINTER :: logger
901 : TYPE(section_vals_type), POINTER :: ot_section
902 :
903 24 : CALL timeset(routineN, handle)
904 :
905 24 : logger => cp_get_default_logger()
906 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
907 24 : extension=".log")
908 :
909 : ! decide default settings
910 24 : CALL qs_ot_settings_init(settings)
911 :
912 : ! use ot input new style
913 24 : ot_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%OT")
914 24 : CALL section_vals_get(ot_section, explicit=explicit)
915 :
916 24 : CALL ot_readwrite_input(settings, ot_section, output_unit, eigensolver=.TRUE.)
917 :
918 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
919 24 : "PRINT%PROGRAM_RUN_INFO")
920 :
921 24 : CALL timestop(handle)
922 :
923 24 : END SUBROUTINE ot_diag_read_input
924 :
925 : ! **************************************************************************************************
926 :
927 0 : END MODULE scf_control_types
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