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 : general_roks, high_spin_roks, no_guess, no_mix, ot_algo_taylor_or_diag, &
28 : outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_ddapc_constraint, &
29 : outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
30 : outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
31 : outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
32 : outer_scf_s2_constraint, smear_energy_window, smear_fermi_dirac, smear_gaussian, &
33 : 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_string_length,&
47 : dp
48 : USE outer_scf_control_types, ONLY: outer_scf_control_type,&
49 : outer_scf_read_parameters
50 : USE qs_cdft_opt_types, ONLY: cdft_opt_type_release
51 : USE qs_ot_types, ONLY: ot_readwrite_input,&
52 : qs_ot_settings_init,&
53 : qs_ot_settings_type
54 : USE string_utilities, ONLY: uppercase
55 : #include "./base/base_uses.f90"
56 :
57 : IMPLICIT NONE
58 :
59 : PRIVATE
60 :
61 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'scf_control_types'
62 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
63 :
64 : ! Public data types
65 :
66 : PUBLIC :: scf_control_type, &
67 : smear_type, &
68 : gce_type
69 :
70 : ! Public subroutines
71 :
72 : PUBLIC :: scf_c_create, &
73 : scf_c_read_parameters, &
74 : scf_c_release, &
75 : scf_c_write_parameters
76 :
77 : ! **************************************************************************************************
78 : !> \brief contains the parameters needed by a scf run
79 : !> \param density_guess how to choose the initial density
80 : !> (CORE,RANDOM,RESTART,ATOMIC,FROZEN)
81 : !> \param eps_eigval wanted error on the eigenvalues
82 : !> \param eps_scf whanted error on the whole scf
83 : !> \param level_shift amount of level shift
84 : !> \param p_mix how to mix the new and old densities in non diss iterations
85 : !> \param eps_lumos error on the lumos calculated at the end of the scf
86 : !> \param max_iter_lumus maxumum number of iterations used to calculate
87 : !> the lumos at the end of the scf
88 : !> \param max_scf max scf iterations
89 : !> \param added_mos additional number of MOs that might be used in the SCF
90 : !> \param step_size the optimizer step size
91 : !> \param cdft_opt_control settings for optimizers that work only together with CDFT constraints
92 : !> \par History
93 : !> 09.2002 created [fawzi]
94 : !> \author Fawzi Mohamed
95 : ! **************************************************************************************************
96 : TYPE smear_type
97 : LOGICAL :: do_smear = .FALSE.
98 : LOGICAL :: common_mu = .FALSE.
99 : INTEGER :: method = -1
100 : REAL(KIND=dp) :: electronic_temperature = -1.0_dp, &
101 : fixed_mag_mom = -1.0_dp, &
102 : eps_fermi_dirac = -1.0_dp, &
103 : window_size = -1.0_dp, &
104 : smearing_width = -1.0_dp
105 : REAL(KIND=dp), DIMENSION(:), POINTER :: list => NULL()
106 : END TYPE smear_type
107 :
108 : TYPE diagonalization_type
109 : INTEGER :: method = -1, update_method = -1, max_history = -1
110 : REAL(KIND=dp) :: eps_jacobi = -1.0_dp
111 : REAL(KIND=dp) :: jacobi_threshold = -1.0_dp
112 : INTEGER :: max_iter = -1, nkrylov = -1, nblock_krylov = -1
113 : LOGICAL :: adiis_verbose = .FALSE., do_oda = .FALSE.
114 : ! Maximum Overlap Method
115 : LOGICAL :: mom = .FALSE., mom_didguess = .FALSE.
116 : INTEGER :: mom_proj_formula = -1
117 : ! indices of de-occupied and newly occupied alpha / beta molecular orbitals
118 : INTEGER, DIMENSION(:), POINTER :: mom_deoccA => NULL(), mom_deoccB => NULL(), &
119 : mom_occA => NULL(), mom_occB => NULL()
120 : ! determines on SCF which iteration MOM will be switched on;
121 : ! since MOs from the previous iteration should be available, it might be at least
122 : ! 1 when wave-function has been read from restart file, or
123 : ! 2 when the atomic guess method has been used
124 : INTEGER :: mom_start = -1
125 : INTEGER :: mom_type = -1
126 : REAL(KIND=dp) :: eps_iter = -1.0_dp
127 : REAL(KIND=dp) :: eps_adapt = -1.0_dp
128 : TYPE(qs_ot_settings_type) :: ot_settings = qs_ot_settings_type()
129 : END TYPE diagonalization_type
130 :
131 : TYPE scf_control_type
132 : TYPE(outer_scf_control_type) :: outer_scf = outer_scf_control_type()
133 : TYPE(smear_type), POINTER :: smear => NULL()
134 : TYPE(diagonalization_type) :: diagonalization = diagonalization_type()
135 : TYPE(gce_type), POINTER :: gce => NULL()
136 : INTEGER :: density_guess = -1, mixing_method = -1
137 : REAL(KIND=dp) :: eps_eigval = -1.0_dp, eps_scf = -1.0_dp, eps_scf_hist = -1.0_dp, &
138 : level_shift = -1.0_dp, &
139 : eps_lumos = -1.0_dp, eps_diis = -1.0_dp
140 : INTEGER :: max_iter_lumos = -1, max_diis = -1, nmixing = -1
141 : INTEGER :: max_scf = -1, max_scf_hist = -1, &
142 : maxl = -1, nkind = -1
143 : LOGICAL :: do_diag_sub = .FALSE., &
144 : use_cholesky = .FALSE., use_ot = .FALSE., &
145 : use_diag = .FALSE., do_outer_scf_reortho = .FALSE., &
146 : ignore_convergence_failure = .FALSE.
147 : LOGICAL :: force_scf_calculation = .FALSE.
148 : LOGICAL :: non_selfconsistent = .FALSE.
149 : INTEGER, DIMENSION(2) :: added_mos = -1
150 : LOGICAL, DIMENSION(2) :: added_mos_auto = .FALSE.
151 : INTEGER :: roks_scheme = -1
152 : REAL(KIND=dp) :: roks_f = -1.0_dp
153 : REAL(KIND=dp), DIMENSION(0:2, 0:2, 1:2) :: roks_parameter = -1.0_dp
154 : END TYPE scf_control_type
155 :
156 : TYPE gce_type
157 : LOGICAL :: do_gce = .FALSE.
158 : REAL(KIND=dp) :: target_workfunction = 0.16_dp, &
159 : ref_esp = 0.0_dp, &
160 : mixing_coef = 0.3_dp, &
161 : prev_workfunction = -1001.0_dp, &
162 : nelec = 0.0_dp
163 : END TYPE gce_type
164 :
165 : CONTAINS
166 :
167 : ! **************************************************************************************************
168 : !> \brief allocates and initializes an scf control object with the default values
169 : !> \param scf_control the object to initialize
170 : !> \par History
171 : !> 09.2002 created [fawzi]
172 : !> - Default ROKS parameters added (05.04.06,MK)
173 : !> \author Fawzi Mohamed
174 : ! **************************************************************************************************
175 9074 : SUBROUTINE scf_c_create(scf_control)
176 :
177 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
178 :
179 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_create'
180 :
181 : INTEGER :: handle
182 :
183 9074 : CALL timeset(routineN, handle)
184 :
185 : ! Load the default values
186 :
187 9074 : IF (scf_control%non_selfconsistent) THEN
188 796 : scf_control%density_guess = no_guess
189 : ELSE
190 8278 : scf_control%density_guess = atomic_guess
191 : END IF
192 9074 : scf_control%eps_eigval = 1.0E-5_dp
193 9074 : scf_control%eps_scf = 1.0E-5_dp
194 9074 : scf_control%eps_scf_hist = 0.0_dp
195 9074 : scf_control%eps_lumos = 1.0E-5_dp
196 9074 : scf_control%max_iter_lumos = 2999
197 9074 : scf_control%eps_diis = 0.1_dp
198 9074 : scf_control%level_shift = 0.0_dp
199 9074 : scf_control%max_diis = 4
200 9074 : scf_control%max_scf = 50
201 9074 : scf_control%nmixing = 2
202 9074 : scf_control%use_cholesky = .TRUE.
203 9074 : scf_control%use_diag = .TRUE.
204 9074 : scf_control%do_diag_sub = .FALSE.
205 9074 : scf_control%use_ot = .FALSE.
206 9074 : scf_control%ignore_convergence_failure = .FALSE.
207 9074 : scf_control%force_scf_calculation = .FALSE.
208 9074 : scf_control%do_outer_scf_reortho = .TRUE.
209 : scf_control%max_diis = 4
210 : scf_control%eps_diis = 0.1_dp
211 27222 : scf_control%added_mos(:) = 0
212 27222 : scf_control%added_mos_auto(:) = .FALSE.
213 9074 : scf_control%max_scf_hist = 0
214 :
215 : !Mixing
216 9074 : IF (scf_control%non_selfconsistent) THEN
217 796 : scf_control%mixing_method = no_mix
218 : ELSE
219 8278 : scf_control%mixing_method = direct_p_mix
220 : END IF
221 :
222 : ! Diagonalization
223 9074 : scf_control%diagonalization%method = 0
224 9074 : scf_control%diagonalization%update_method = diag_update_method_mixing
225 9074 : scf_control%diagonalization%max_history = 16
226 9074 : scf_control%diagonalization%do_oda = .FALSE.
227 9074 : scf_control%diagonalization%adiis_verbose = .FALSE.
228 9074 : scf_control%diagonalization%eps_jacobi = 0.0_dp
229 9074 : scf_control%diagonalization%jacobi_threshold = 1.0E-7_dp
230 9074 : scf_control%diagonalization%max_iter = 0
231 9074 : scf_control%diagonalization%eps_iter = 0.0_dp
232 9074 : scf_control%diagonalization%eps_adapt = 0.0_dp
233 9074 : scf_control%diagonalization%nkrylov = 0
234 9074 : scf_control%diagonalization%nblock_krylov = 0
235 9074 : CALL qs_ot_settings_init(scf_control%diagonalization%ot_settings)
236 :
237 9074 : scf_control%diagonalization%mom = .FALSE.
238 9074 : scf_control%diagonalization%mom_didguess = .FALSE.
239 9074 : scf_control%diagonalization%mom_proj_formula = 0
240 9074 : NULLIFY (scf_control%diagonalization%mom_deoccA)
241 9074 : NULLIFY (scf_control%diagonalization%mom_deoccB)
242 9074 : NULLIFY (scf_control%diagonalization%mom_occA)
243 9074 : NULLIFY (scf_control%diagonalization%mom_occB)
244 9074 : scf_control%diagonalization%mom_start = 0
245 :
246 : ! ROKS
247 :
248 9074 : scf_control%roks_scheme = high_spin_roks
249 9074 : scf_control%roks_f = 0.5_dp
250 :
251 : ! Initialize the diagonal blocks with the default ROKS parameters
252 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
253 :
254 9074 : scf_control%roks_parameter(0, 0, 1) = 1.5_dp ! avv
255 9074 : scf_control%roks_parameter(0, 0, 2) = -0.5_dp ! bvv
256 9074 : scf_control%roks_parameter(1, 1, 1) = 0.5_dp ! aoo
257 9074 : scf_control%roks_parameter(1, 1, 2) = 0.5_dp ! boo
258 9074 : scf_control%roks_parameter(2, 2, 1) = -0.5_dp ! acc
259 9074 : scf_control%roks_parameter(2, 2, 2) = 1.5_dp ! bcc
260 :
261 : ! Initialize off-diagonal blocks (fixed)
262 :
263 9074 : scf_control%roks_parameter(0, 1, 1) = 1.0_dp ! avo
264 9074 : scf_control%roks_parameter(0, 1, 2) = 0.0_dp ! bvo
265 9074 : scf_control%roks_parameter(0, 2, 1) = 0.5_dp ! avc
266 9074 : scf_control%roks_parameter(0, 2, 2) = 0.5_dp ! bvc
267 9074 : scf_control%roks_parameter(1, 2, 1) = 0.0_dp ! aoc
268 9074 : scf_control%roks_parameter(1, 2, 2) = 1.0_dp ! boc
269 :
270 : ! Symmetry enforces
271 :
272 9074 : scf_control%roks_parameter(1, 0, 1) = scf_control%roks_parameter(0, 1, 1) ! aov
273 9074 : scf_control%roks_parameter(1, 0, 2) = scf_control%roks_parameter(0, 1, 2) ! bov
274 9074 : scf_control%roks_parameter(2, 0, 1) = scf_control%roks_parameter(0, 2, 1) ! acv
275 9074 : scf_control%roks_parameter(2, 0, 2) = scf_control%roks_parameter(0, 2, 2) ! bcv
276 9074 : scf_control%roks_parameter(2, 1, 1) = scf_control%roks_parameter(1, 2, 1) ! aco
277 9074 : scf_control%roks_parameter(2, 1, 2) = scf_control%roks_parameter(1, 2, 2) ! bco
278 :
279 : ! Outer SCF default settings
280 :
281 9074 : scf_control%outer_scf%have_scf = .FALSE.
282 9074 : scf_control%outer_scf%max_scf = 0
283 9074 : scf_control%outer_scf%eps_scf = 0.0_dp
284 9074 : scf_control%outer_scf%step_size = 0.0_dp
285 9074 : scf_control%outer_scf%type = -1
286 9074 : scf_control%outer_scf%optimizer = -1
287 9074 : scf_control%outer_scf%diis_buffer_length = -1
288 9074 : NULLIFY (scf_control%outer_scf%cdft_opt_control)
289 :
290 : ! Smearing of the MO occupations
291 :
292 9074 : NULLIFY (scf_control%smear)
293 :
294 9074 : CALL timestop(handle)
295 :
296 9074 : END SUBROUTINE scf_c_create
297 :
298 : ! **************************************************************************************************
299 : !> \brief releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
300 : !> \param scf_control the object to free
301 : !> \par History
302 : !> 09.2002 created [fawzi]
303 : !> \author Fawzi Mohamed
304 : !> \note
305 : !> at the moment does nothing
306 : ! **************************************************************************************************
307 9074 : SUBROUTINE scf_c_release(scf_control)
308 :
309 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
310 :
311 9074 : IF (ASSOCIATED(scf_control%smear%list)) THEN
312 2 : DEALLOCATE (scf_control%smear%list)
313 : END IF
314 9074 : DEALLOCATE (scf_control%smear)
315 :
316 9074 : IF (ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) THEN
317 70 : CALL cdft_opt_type_release(scf_control%outer_scf%cdft_opt_control)
318 : END IF
319 :
320 9074 : IF (ASSOCIATED(scf_control%gce)) THEN
321 9074 : DEALLOCATE (scf_control%gce)
322 : END IF
323 :
324 : ! Maximum overlap method orbital indices lists
325 : ! mom_deoccA, mom_deoccB, mom_occA, mom_occB
326 : ! points to memory allocated by input file parser,
327 : ! so they do not have to be deallocated
328 :
329 9074 : END SUBROUTINE scf_c_release
330 :
331 : ! **************************************************************************************************
332 : !> \brief reads the parameters of the scf section into the given scf_control
333 : !> \param scf_control the object that wil contain the values read
334 : !> \param inp_section ...
335 : !> \par History
336 : !> 05.2001 created [Matthias]
337 : !> 09.2002 creaded separated scf_control type [fawzi]
338 : !> \author Matthias Krack
339 : ! **************************************************************************************************
340 36296 : SUBROUTINE scf_c_read_parameters(scf_control, inp_section)
341 :
342 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
343 : TYPE(section_vals_type), POINTER :: inp_section
344 :
345 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_read_parameters'
346 :
347 : CHARACTER(LEN=default_string_length) :: added_mos_string, error_message
348 : CHARACTER(LEN=default_string_length), &
349 9074 : DIMENSION(:), POINTER :: added_mos
350 : INTEGER :: added_mos_value, cholesky_flag, handle, &
351 : i, ialgo
352 : LOGICAL :: do_mixing, explicit
353 9074 : REAL(KIND=dp), DIMENSION(:), POINTER :: roks_parameter
354 : TYPE(section_vals_type), POINTER :: adiis_section, gce_section, &
355 : mixing_section, outer_scf_section, &
356 : scf_section, smear_section
357 :
358 9074 : CALL timeset(routineN, handle)
359 :
360 9074 : scf_section => section_vals_get_subs_vals(inp_section, "SCF")
361 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%_SECTION_PARAMETERS_", &
362 9074 : l_val=scf_control%use_diag)
363 9074 : IF (scf_control%use_diag) THEN
364 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%_SECTION_PARAMETERS_", &
365 592 : l_val=scf_control%do_diag_sub)
366 : END IF
367 9074 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=scf_control%use_ot)
368 9074 : IF (scf_control%use_diag .AND. scf_control%use_ot) THEN
369 : ! don't allow both options to be true
370 0 : CPABORT("Don't activate OT and Diagonaliztion together")
371 9074 : ELSE IF (.NOT. (scf_control%use_diag .OR. scf_control%use_ot)) THEN
372 : ! set default to diagonalization
373 6040 : scf_control%use_diag = .TRUE.
374 : END IF
375 9074 : CALL section_vals_val_get(scf_section, "OT%ALGORITHM", i_val=ialgo)
376 9074 : scf_control%do_outer_scf_reortho = ialgo == ot_algo_taylor_or_diag
377 9074 : CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess)
378 9074 : CALL section_vals_val_get(scf_section, "eps_eigval", r_val=scf_control%eps_eigval)
379 9074 : CALL section_vals_val_get(scf_section, "cholesky", i_val=cholesky_flag)
380 9074 : IF (scf_control%use_ot) THEN
381 : ! eps_diis default is 0 for OT
382 2442 : scf_control%eps_diis = 0.0_dp
383 2442 : CALL section_vals_val_get(scf_section, "EPS_DIIS", explicit=explicit)
384 2442 : IF (explicit) THEN
385 8 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
386 : END IF
387 : ELSE
388 6632 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
389 : END IF
390 9074 : IF (cholesky_flag > 0) THEN
391 8906 : scf_control%use_cholesky = .TRUE.
392 : END IF
393 9074 : CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure)
394 9074 : CALL section_vals_val_get(scf_section, "FORCE_SCF_CALCULATION", l_val=scf_control%force_scf_calculation)
395 9074 : CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf)
396 9074 : CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift)
397 9074 : CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis)
398 9074 : CALL section_vals_val_get(scf_section, "max_scf", i_val=scf_control%max_scf)
399 :
400 : ! Diagonaliztion section
401 9074 : IF (scf_control%use_diag) THEN
402 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%ALGORITHM", &
403 6632 : i_val=scf_control%diagonalization%method)
404 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%UPDATE_METHOD", &
405 6632 : i_val=scf_control%diagonalization%update_method)
406 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_JACOBI", &
407 6632 : r_val=scf_control%diagonalization%eps_jacobi)
408 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%JACOBI_THRESHOLD", &
409 6632 : r_val=scf_control%diagonalization%jacobi_threshold)
410 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
411 6632 : i_val=scf_control%diagonalization%max_iter)
412 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
413 6632 : r_val=scf_control%diagonalization%eps_iter)
414 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
415 6632 : r_val=scf_control%diagonalization%eps_adapt)
416 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
417 6632 : i_val=scf_control%diagonalization%nkrylov)
418 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
419 6632 : i_val=scf_control%diagonalization%nblock_krylov)
420 6632 : IF (scf_control%diagonalization%method == diag_ot) THEN
421 : ! read OT section
422 20 : CALL ot_diag_read_input(scf_control%diagonalization%ot_settings, scf_section)
423 : END IF
424 : ! read maximum overlap method's parameters
425 : CALL section_vals_val_get(scf_section, "MOM%_SECTION_PARAMETERS_", &
426 6632 : l_val=scf_control%diagonalization%MOM)
427 6632 : IF (scf_control%diagonalization%mom) THEN
428 : CALL section_vals_val_get(scf_section, "MOM%MOM_TYPE", &
429 20 : i_val=scf_control%diagonalization%mom_type)
430 :
431 : CALL section_vals_val_get(scf_section, "MOM%START_ITER", &
432 20 : i_val=scf_control%diagonalization%mom_start)
433 :
434 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_ALPHA", &
435 20 : i_vals=scf_control%diagonalization%mom_deoccA)
436 :
437 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_BETA", &
438 20 : i_vals=scf_control%diagonalization%mom_deoccB)
439 :
440 : CALL section_vals_val_get(scf_section, "MOM%OCC_ALPHA", &
441 20 : i_vals=scf_control%diagonalization%mom_occA)
442 :
443 : CALL section_vals_val_get(scf_section, "MOM%OCC_BETA", &
444 20 : i_vals=scf_control%diagonalization%mom_occB)
445 :
446 : CALL section_vals_val_get(scf_section, "MOM%PROJ_FORMULA", &
447 20 : i_val=scf_control%diagonalization%mom_proj_formula)
448 : END IF
449 : END IF
450 : ! Read ADIIS section
451 9074 : adiis_section => section_vals_get_subs_vals(scf_section, "ADIIS")
452 : CALL section_vals_val_get(adiis_section, "MAX_HISTORY", &
453 9074 : i_val=scf_control%diagonalization%max_history)
454 : CALL section_vals_val_get(adiis_section, "ODA", &
455 9074 : l_val=scf_control%diagonalization%do_oda)
456 : CALL section_vals_val_get(adiis_section, "VERBOSE", &
457 9074 : l_val=scf_control%diagonalization%adiis_verbose)
458 : ! Read ROKS parameters
459 9074 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", i_val=scf_control%roks_scheme)
460 :
461 9074 : SELECT CASE (scf_control%roks_scheme)
462 : CASE (general_roks)
463 : ! Read parameters for the general ROKS scheme
464 0 : CALL section_vals_val_get(scf_section, "ROKS_F", r_val=scf_control%roks_f)
465 : CASE (high_spin_roks)
466 : ! Read high-spin ROKS parameters for the diagonal block
467 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
468 9074 : NULLIFY (roks_parameter)
469 9074 : CALL section_vals_val_get(scf_section, "ROKS_PARAMETERS", r_vals=roks_parameter)
470 18148 : IF (ASSOCIATED(roks_parameter)) THEN
471 9074 : scf_control%roks_parameter(2, 2, 1) = roks_parameter(1) ! acc
472 9074 : scf_control%roks_parameter(2, 2, 2) = roks_parameter(2) ! bcc
473 9074 : scf_control%roks_parameter(1, 1, 1) = roks_parameter(3) ! aoo
474 9074 : scf_control%roks_parameter(1, 1, 2) = roks_parameter(4) ! boo
475 9074 : scf_control%roks_parameter(0, 0, 1) = roks_parameter(5) ! avv
476 9074 : scf_control%roks_parameter(0, 0, 2) = roks_parameter(6) ! bvv
477 : END IF
478 : END SELECT
479 :
480 : ! should be moved to printkey
481 9074 : CALL section_vals_val_get(scf_section, "eps_lumo", r_val=scf_control%eps_lumos)
482 9074 : CALL section_vals_val_get(scf_section, "max_iter_lumo", i_val=scf_control%max_iter_lumos)
483 :
484 : ! Extra MOs, e.g. for smearing
485 9074 : CALL section_vals_val_get(scf_section, "added_mos", c_vals=added_mos)
486 9074 : CPASSERT(ASSOCIATED(added_mos))
487 9074 : IF (SIZE(added_mos) > 0) THEN
488 27222 : scf_control%added_mos_auto(:) = .FALSE.
489 19170 : DO i = 1, MIN(SIZE(added_mos), SIZE(scf_control%added_mos))
490 10096 : added_mos_string = ADJUSTL(added_mos(i))
491 10096 : CALL uppercase(added_mos_string)
492 19170 : IF (TRIM(added_mos_string) == "AUTO") THEN
493 30 : scf_control%added_mos(i) = 0
494 30 : scf_control%added_mos_auto(i) = .TRUE.
495 : ELSE
496 10066 : CALL read_integer_object(TRIM(added_mos(i)), added_mos_value, error_message)
497 10066 : IF (LEN_TRIM(error_message) > 0) THEN
498 : CALL cp_abort(__LOCATION__, &
499 : "Invalid ADDED_MOS value '"//TRIM(added_mos(i))// &
500 0 : "'. Use an integer or AUTO.")
501 : END IF
502 10066 : scf_control%added_mos(i) = added_mos_value
503 : END IF
504 : END DO
505 9074 : IF (SIZE(added_mos) == 1 .AND. scf_control%added_mos_auto(1)) THEN
506 30 : scf_control%added_mos_auto(2) = .TRUE.
507 : END IF
508 : END IF
509 :
510 9074 : CALL section_vals_val_get(scf_section, "max_scf_history", i_val=scf_control%max_scf_hist)
511 9074 : CALL section_vals_val_get(scf_section, "eps_scf_history", r_val=scf_control%eps_scf_hist)
512 :
513 9074 : IF (scf_control%level_shift /= 0.0_dp) scf_control%use_cholesky = .FALSE.
514 :
515 : ! Outer SCF subsection
516 9074 : outer_scf_section => section_vals_get_subs_vals(scf_section, "OUTER_SCF")
517 9074 : CALL outer_scf_read_parameters(scf_control%outer_scf, outer_scf_section)
518 :
519 9074 : smear_section => section_vals_get_subs_vals(scf_section, "SMEAR")
520 9074 : CALL init_smear(scf_control%smear)
521 9074 : CALL read_smear_section(scf_control%smear, smear_section)
522 :
523 : do_mixing = .FALSE.
524 9074 : mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
525 : CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
526 9074 : l_val=do_mixing)
527 9074 : IF (do_mixing) THEN
528 : CALL section_vals_val_get(mixing_section, "METHOD", &
529 9074 : i_val=scf_control%mixing_method)
530 9074 : CALL section_vals_val_get(mixing_section, "NMIXING", i_val=scf_control%nmixing)
531 : END IF ! do mixing
532 :
533 9074 : gce_section => section_vals_get_subs_vals(scf_section, "GCE")
534 9074 : CALL init_gce(scf_control%gce)
535 9074 : CALL read_gce_section(scf_control%gce, gce_section)
536 :
537 9074 : CALL timestop(handle)
538 :
539 9074 : END SUBROUTINE scf_c_read_parameters
540 :
541 : ! **************************************************************************************************
542 : !> \brief ...
543 : !> \param smear ...
544 : ! **************************************************************************************************
545 9074 : SUBROUTINE init_smear(smear)
546 : TYPE(smear_type), POINTER :: smear
547 :
548 9074 : CPASSERT(.NOT. ASSOCIATED(smear))
549 9074 : ALLOCATE (smear)
550 : smear%do_smear = .FALSE.
551 9074 : smear%method = smear_energy_window
552 9074 : smear%electronic_temperature = 0.0_dp
553 9074 : smear%eps_fermi_dirac = 1.0E-5_dp
554 9074 : smear%fixed_mag_mom = -100.0_dp
555 9074 : smear%window_size = 0.0_dp
556 9074 : smear%smearing_width = 0.0_dp
557 : NULLIFY (smear%list)
558 9074 : END SUBROUTINE init_smear
559 :
560 : ! **************************************************************************************************
561 : !> \brief ...
562 : !> \param smear ...
563 : !> \param smear_section ...
564 : ! **************************************************************************************************
565 9074 : SUBROUTINE read_smear_section(smear, smear_section)
566 : TYPE(smear_type), POINTER :: smear
567 : TYPE(section_vals_type), POINTER :: smear_section
568 :
569 9074 : REAL(KIND=dp), DIMENSION(:), POINTER :: r_vals
570 :
571 9074 : NULLIFY (r_vals)
572 :
573 : CALL section_vals_val_get(smear_section, "_SECTION_PARAMETERS_", &
574 9074 : l_val=smear%do_smear)
575 9074 : IF (smear%do_smear) THEN
576 : CALL section_vals_val_get(smear_section, "METHOD", &
577 1066 : i_val=smear%method)
578 : CALL section_vals_val_get(smear_section, "ELECTRONIC_TEMPERATURE", &
579 1066 : r_val=smear%electronic_temperature)
580 : CALL section_vals_val_get(smear_section, "EPS_FERMI_DIRAC", &
581 1066 : r_val=smear%eps_fermi_dirac)
582 : CALL section_vals_val_get(smear_section, "WINDOW_SIZE", &
583 1066 : r_val=smear%window_size)
584 : IF (smear%method == smear_gaussian .OR. &
585 1066 : smear%method == smear_mp .OR. &
586 : smear%method == smear_mv) THEN
587 : CALL section_vals_val_get(smear_section, "SIGMA", &
588 76 : r_val=smear%smearing_width)
589 : END IF
590 1066 : IF (smear%method == smear_list) THEN
591 : CALL section_vals_val_get(smear_section, "LIST", &
592 2 : r_vals=r_vals)
593 2 : CPASSERT(ASSOCIATED(r_vals))
594 6 : ALLOCATE (smear%list(SIZE(r_vals)))
595 28 : smear%list = r_vals
596 : END IF
597 : CALL section_vals_val_get(smear_section, "FIXED_MAGNETIC_MOMENT", &
598 1066 : r_val=smear%fixed_mag_mom)
599 : END IF ! do smear
600 9074 : END SUBROUTINE read_smear_section
601 :
602 : ! **************************************************************************************************
603 : !> \brief ...
604 : !> \param gce ...
605 : ! **************************************************************************************************
606 9074 : SUBROUTINE init_gce(gce)
607 : TYPE(gce_type), POINTER :: gce
608 :
609 9074 : CPASSERT(.NOT. ASSOCIATED(gce))
610 9074 : ALLOCATE (gce)
611 : gce%do_gce = .FALSE.
612 : gce%target_workfunction = 0.16_dp
613 : gce%prev_workfunction = -1001.0_dp
614 : gce%ref_esp = 0.0_dp
615 : gce%mixing_coef = 0.3_dp
616 9074 : END SUBROUTINE init_gce
617 :
618 : ! **************************************************************************************************
619 : !> \brief ...
620 : !> \param gce ...
621 : !> \param gce_section ...
622 : ! **************************************************************************************************
623 9074 : SUBROUTINE read_gce_section(gce, gce_section)
624 : TYPE(gce_type), POINTER :: gce
625 : TYPE(section_vals_type), POINTER :: gce_section
626 :
627 : CALL section_vals_val_get(gce_section, "_SECTION_PARAMETERS_", &
628 9074 : l_val=gce%do_gce)
629 9074 : IF (gce%do_gce) THEN
630 : CALL section_vals_val_get(gce_section, "TARGET_WORKFUNCTION", &
631 2 : r_val=gce%target_workfunction)
632 : CALL section_vals_val_get(gce_section, "MIXING_COEF", &
633 2 : r_val=gce%mixing_coef)
634 : END IF ! do gce
635 9074 : END SUBROUTINE read_gce_section
636 :
637 : ! **************************************************************************************************
638 : !> \brief writes out the scf parameters
639 : !> \param scf_control the object you want to print
640 : !> \param dft_section ...
641 : !> \par History
642 : !> 05.2001 created [Matthias]
643 : !> 09.2002 created separated scf_control type [fawzi]
644 : !> \author Matthias Krack
645 : ! **************************************************************************************************
646 8554 : SUBROUTINE scf_c_write_parameters(scf_control, dft_section)
647 :
648 : TYPE(scf_control_type), INTENT(IN) :: scf_control
649 : TYPE(section_vals_type), POINTER :: dft_section
650 :
651 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_write_parameters'
652 :
653 : INTEGER :: handle, output_unit, roks_scheme
654 : LOGICAL :: roks
655 : REAL(KIND=dp) :: elec_temp
656 : TYPE(cp_logger_type), POINTER :: logger
657 : TYPE(enumeration_type), POINTER :: enum
658 : TYPE(keyword_type), POINTER :: keyword
659 : TYPE(section_type), POINTER :: section
660 : TYPE(section_vals_type), POINTER :: scf_section
661 :
662 8554 : CALL timeset(routineN, handle)
663 :
664 8554 : NULLIFY (logger)
665 8554 : logger => cp_get_default_logger()
666 :
667 8554 : NULLIFY (scf_section)
668 8554 : NULLIFY (section)
669 :
670 8554 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
671 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
672 8554 : extension=".scfLog")
673 :
674 8554 : IF (output_unit > 0) THEN
675 :
676 4289 : IF (scf_control%max_scf > 0) THEN
677 :
678 3968 : CALL create_scf_section(section)
679 :
680 3968 : keyword => section_get_keyword(section, "SCF_GUESS")
681 3968 : CALL keyword_get(keyword, enum=enum)
682 :
683 3968 : IF (.NOT. scf_control%non_selfconsistent .OR. scf_control%force_scf_calculation) THEN
684 : WRITE (UNIT=output_unit, &
685 : FMT="(/,/,T2,A,T25,A,T51,A30,/,T25,56('-'),3(/,T25,A,T76,I5),/, "// &
686 : "T25,56('-'),4(/,T25,A,T72,ES9.2),/,T25,56('-'), "// &
687 : "1(/,T25,A,T71,F10.6))") &
688 3580 : "SCF PARAMETERS", &
689 3580 : "Density guess: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%density_guess))), &
690 3580 : "max_scf: ", scf_control%max_scf, &
691 3580 : "max_scf_history: ", scf_control%max_scf_hist, &
692 3580 : "max_diis: ", scf_control%max_diis, &
693 3580 : "eps_scf: ", scf_control%eps_scf, &
694 3580 : "eps_scf_history: ", scf_control%eps_scf_hist, &
695 3580 : "eps_diis: ", scf_control%eps_diis, &
696 3580 : "eps_eigval: ", scf_control%eps_eigval, &
697 7160 : "level_shift [a.u.]:", scf_control%level_shift
698 :
699 3580 : IF (scf_control%use_diag) THEN
700 2341 : keyword => section_get_keyword(section, "DIAGONALIZATION%UPDATE_METHOD")
701 2341 : CALL keyword_get(keyword, enum=enum)
702 : WRITE (UNIT=output_unit, FMT="(T25,A,T51,A30)") &
703 2341 : "SCF update method: ", &
704 4682 : ADJUSTR(TRIM(enum_i2c(enum, scf_control%diagonalization%update_method)))
705 2341 : IF (scf_control%diagonalization%update_method == diag_update_method_adiis) THEN
706 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,I10)") &
707 8 : "ADIIS max history: ", scf_control%diagonalization%max_history
708 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,L10)") &
709 8 : "ADIIS optimal damping: ", scf_control%diagonalization%do_oda
710 : END IF
711 : END IF
712 : END IF
713 :
714 11874 : IF (ANY(scf_control%added_mos_auto)) THEN
715 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
716 15 : "added MOs (auto) ", scf_control%added_mos
717 11859 : ELSE IF (SUM(ABS(scf_control%added_mos)) > 0) THEN
718 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
719 780 : "added MOs ", scf_control%added_mos
720 : END IF
721 :
722 3968 : IF (scf_control%diagonalization%mom) THEN
723 : ! TODO extend the output with further parameters
724 10 : WRITE (UNIT=output_unit, FMT="(T25,A)") "MOM enabled"
725 : END IF
726 :
727 3968 : IF (scf_control%mixing_method > 0 .AND. .NOT. scf_control%use_ot .AND. &
728 : .NOT. scf_control%non_selfconsistent) THEN
729 2341 : keyword => section_get_keyword(section, "MIXING%METHOD")
730 2341 : CALL keyword_get(keyword, enum=enum)
731 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
732 2341 : REPEAT("-", 56), &
733 4682 : "Mixing method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%mixing_method)))
734 2341 : IF (scf_control%mixing_method > 1) THEN
735 237 : WRITE (UNIT=output_unit, FMT="(T47,A34)") "charge density mixing in g-space"
736 : END IF
737 : END IF
738 3968 : IF (scf_control%smear%do_smear) THEN
739 586 : keyword => section_get_keyword(section, "SMEAR%METHOD")
740 586 : CALL keyword_get(keyword, enum=enum)
741 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
742 586 : REPEAT("-", 56), &
743 1172 : "Smear method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%smear%method)))
744 1128 : SELECT CASE (scf_control%smear%method)
745 : CASE (smear_fermi_dirac)
746 : elec_temp = cp_unit_from_cp2k(scf_control%smear%electronic_temperature, &
747 542 : "K")
748 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
749 542 : "Electronic temperature [K]:", elec_temp
750 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
751 542 : "Electronic temperature [a.u.]:", scf_control%smear%electronic_temperature, &
752 1084 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
753 542 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
754 90 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
755 : CASE (smear_gaussian, smear_mp, smear_mv)
756 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
757 37 : "Smearing width (sigma) [a.u.]:", scf_control%smear%smearing_width, &
758 74 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
759 37 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) THEN
760 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
761 0 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
762 : END IF
763 : CASE (smear_energy_window)
764 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
765 586 : "Smear window [a.u.]: ", scf_control%smear%window_size
766 : END SELECT
767 : END IF
768 :
769 3968 : IF (scf_control%gce%do_gce) THEN
770 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T61,F20.1)") &
771 1 : REPEAT("-", 56), &
772 2 : "Target workfunction [eV]:", scf_control%gce%target_workfunction
773 1 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") "Mixing coefficient:", scf_control%gce%mixing_coef
774 1 : WRITE (UNIT=output_unit, FMT="(T25,A)") "Grand canonical SCF is activated."
775 : END IF
776 :
777 3968 : CALL section_vals_val_get(dft_section, "ROKS", l_val=roks)
778 3968 : IF (roks .AND. (.NOT. scf_control%use_ot)) THEN
779 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", &
780 22 : i_val=roks_scheme)
781 22 : keyword => section_get_keyword(section, "ROKS_SCHEME")
782 22 : CALL keyword_get(keyword, enum=enum)
783 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
784 22 : REPEAT("-", 56), &
785 44 : "ROKS scheme:", ADJUSTR(TRIM(enum_i2c(enum, roks_scheme)))
786 0 : SELECT CASE (roks_scheme)
787 : CASE (general_roks)
788 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
789 0 : "ROKS parameter f:", scf_control%roks_f
790 : CASE (high_spin_roks)
791 : WRITE (UNIT=output_unit, &
792 : FMT="(T25,A,6(/,T25,A,T71,F10.6))") &
793 22 : "ROKS parameters: a)lpha, b)eta; c)losed, o)pen, v)irtual", &
794 22 : "acc", scf_control%roks_parameter(2, 2, 1), &
795 22 : "bcc", scf_control%roks_parameter(2, 2, 2), &
796 22 : "aoo", scf_control%roks_parameter(1, 1, 1), &
797 22 : "boo", scf_control%roks_parameter(1, 1, 2), &
798 22 : "avv", scf_control%roks_parameter(0, 0, 1), &
799 44 : "bvv", scf_control%roks_parameter(0, 0, 2)
800 : END SELECT
801 : END IF
802 3968 : CALL section_release(section)
803 :
804 3968 : IF (scf_control%outer_scf%have_scf) THEN
805 803 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "Outer loop SCF in use "
806 1601 : SELECT CASE (scf_control%outer_scf%type)
807 : CASE (outer_scf_none)
808 798 : WRITE (output_unit, '(T25,A)') "No variables optimised in outer loop"
809 : CASE (outer_scf_ddapc_constraint)
810 5 : WRITE (output_unit, '(T25,A)') "DDAPC constraint enforced"
811 : CASE (outer_scf_s2_constraint)
812 0 : WRITE (output_unit, '(T25,A)') "S2 constraint enforced"
813 : CASE (outer_scf_basis_center_opt)
814 0 : WRITE (output_unit, '(T25,A)') "Floating basis function optimization enforced"
815 : CASE (outer_scf_cdft_constraint)
816 0 : CPABORT("CDFT constraints must be defined in QS&CDFT")
817 : CASE DEFAULT
818 803 : CPABORT("Unknown outer SCF type")
819 : END SELECT
820 803 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "eps_scf", scf_control%outer_scf%eps_scf
821 803 : WRITE (output_unit, '(T25,A,T72,I9)') "max_scf", scf_control%outer_scf%max_scf
822 1601 : SELECT CASE (scf_control%outer_scf%optimizer)
823 : CASE (outer_scf_optimizer_none)
824 798 : WRITE (output_unit, '(T25,A)') "No outer loop optimization"
825 : CASE (outer_scf_optimizer_sd)
826 2 : WRITE (output_unit, '(T25,A)') "Steepest descent optimization"
827 : CASE (outer_scf_optimizer_bisect)
828 1 : WRITE (output_unit, '(T25,A)') "Gradient bisection"
829 1 : WRITE (output_unit, '(T25,A,T72,I9)') "bisect_trust_count", scf_control%outer_scf%bisect_trust_count
830 : CASE (outer_scf_optimizer_diis)
831 2 : WRITE (output_unit, '(T25,A)') "DIIS optimization"
832 2 : WRITE (output_unit, '(T25,A,T72,I9)') "DIIS buffer length", &
833 4 : scf_control%outer_scf%diis_buffer_length
834 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
835 : outer_scf_optimizer_newton_ls)
836 0 : CPABORT("Selected optimizer only compatible with CDFT")
837 : CASE (outer_scf_optimizer_secant)
838 0 : WRITE (output_unit, '(T25,A)') "Optimization with the secant method"
839 : CASE DEFAULT
840 803 : CPABORT("Unknown outer SCF optimizer")
841 : END SELECT
842 803 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "step_size", scf_control%outer_scf%step_size
843 : ELSE
844 3165 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "No outer SCF"
845 : END IF
846 :
847 : END IF ! max_scf > 0
848 :
849 : END IF ! output_unit > 0
850 :
851 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
852 8554 : "PRINT%PROGRAM_RUN_INFO")
853 :
854 8554 : CALL timestop(handle)
855 :
856 8554 : END SUBROUTINE scf_c_write_parameters
857 :
858 : ! **************************************************************************************************
859 :
860 : ! **************************************************************************************************
861 : !> \brief ...
862 : !> \param settings ...
863 : !> \param scf_section ...
864 : ! **************************************************************************************************
865 40 : SUBROUTINE ot_diag_read_input(settings, scf_section)
866 : TYPE(qs_ot_settings_type) :: settings
867 : TYPE(section_vals_type), POINTER :: scf_section
868 :
869 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_diag_read_input'
870 :
871 : INTEGER :: handle, output_unit
872 : LOGICAL :: explicit
873 : TYPE(cp_logger_type), POINTER :: logger
874 : TYPE(section_vals_type), POINTER :: ot_section
875 :
876 20 : CALL timeset(routineN, handle)
877 :
878 20 : logger => cp_get_default_logger()
879 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
880 20 : extension=".log")
881 :
882 : ! decide default settings
883 20 : CALL qs_ot_settings_init(settings)
884 :
885 : ! use ot input new style
886 20 : ot_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%OT")
887 20 : CALL section_vals_get(ot_section, explicit=explicit)
888 :
889 20 : CALL ot_readwrite_input(settings, ot_section, output_unit, eigensolver=.TRUE.)
890 :
891 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
892 20 : "PRINT%PROGRAM_RUN_INFO")
893 :
894 20 : CALL timestop(handle)
895 :
896 20 : END SUBROUTINE ot_diag_read_input
897 :
898 : ! **************************************************************************************************
899 :
900 0 : END MODULE scf_control_types
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