Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 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_units, ONLY: cp_unit_from_cp2k
24 : USE input_constants, ONLY: &
25 : atomic_guess, diag_ot, direct_p_mix, general_roks, high_spin_roks, no_guess, no_mix, &
26 : ot_algo_taylor_or_diag, outer_scf_basis_center_opt, outer_scf_cdft_constraint, &
27 : outer_scf_ddapc_constraint, outer_scf_none, outer_scf_optimizer_bisect, &
28 : outer_scf_optimizer_broyden, outer_scf_optimizer_diis, outer_scf_optimizer_newton, &
29 : outer_scf_optimizer_newton_ls, outer_scf_optimizer_none, outer_scf_optimizer_sd, &
30 : outer_scf_optimizer_secant, outer_scf_s2_constraint, smear_energy_window, &
31 : smear_fermi_dirac, smear_list
32 : USE input_cp2k_scf, ONLY: create_scf_section
33 : USE input_enumeration_types, ONLY: enum_i2c,&
34 : enumeration_type
35 : USE input_keyword_types, ONLY: keyword_get,&
36 : keyword_type
37 : USE input_section_types, ONLY: section_get_keyword,&
38 : section_release,&
39 : section_type,&
40 : section_vals_get,&
41 : section_vals_get_subs_vals,&
42 : section_vals_type,&
43 : section_vals_val_get
44 : USE kinds, ONLY: dp
45 : USE outer_scf_control_types, ONLY: outer_scf_control_type,&
46 : outer_scf_read_parameters
47 : USE qs_cdft_opt_types, ONLY: cdft_opt_type_release
48 : USE qs_ot_types, ONLY: ot_readwrite_input,&
49 : qs_ot_settings_init,&
50 : qs_ot_settings_type
51 : #include "./base/base_uses.f90"
52 :
53 : IMPLICIT NONE
54 :
55 : PRIVATE
56 :
57 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'scf_control_types'
58 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
59 :
60 : ! Public data types
61 :
62 : PUBLIC :: scf_control_type, &
63 : smear_type
64 :
65 : ! Public subroutines
66 :
67 : PUBLIC :: scf_c_create, &
68 : scf_c_read_parameters, &
69 : scf_c_release, &
70 : scf_c_write_parameters
71 :
72 : ! **************************************************************************************************
73 : !> \brief contains the parameters needed by a scf run
74 : !> \param density_guess how to choose the initial density
75 : !> (CORE,RANDOM,RESTART,ATOMIC,FROZEN)
76 : !> \param eps_eigval wanted error on the eigenvalues
77 : !> \param eps_scf whanted error on the whole scf
78 : !> \param level_shift amount of level shift
79 : !> \param p_mix how to mix the new and old densities in non diss iterations
80 : !> \param eps_lumos error on the lumos calculated at the end of the scf
81 : !> \param max_iter_lumus maxumum number of iterations used to calculate
82 : !> the lumos at the end of the scf
83 : !> \param max_scf max scf iterations
84 : !> \param added_mos additional number of MOs that might be used in the SCF
85 : !> \param step_size the optimizer step size
86 : !> \param cdft_opt_control settings for optimizers that work only together with CDFT constraints
87 : !> \par History
88 : !> 09.2002 created [fawzi]
89 : !> \author Fawzi Mohamed
90 : ! **************************************************************************************************
91 : TYPE smear_type
92 : LOGICAL :: do_smear = .FALSE.
93 : LOGICAL :: common_mu = .FALSE.
94 : INTEGER :: method = -1
95 : REAL(KIND=dp) :: electronic_temperature = -1.0_dp, &
96 : fixed_mag_mom = -1.0_dp, &
97 : eps_fermi_dirac = -1.0_dp, &
98 : window_size = -1.0_dp
99 : REAL(KIND=dp), DIMENSION(:), POINTER :: list => NULL()
100 : END TYPE smear_type
101 :
102 : TYPE diagonalization_type
103 : INTEGER :: method = -1
104 : REAL(KIND=dp) :: eps_jacobi = -1.0_dp
105 : REAL(KIND=dp) :: jacobi_threshold = -1.0_dp
106 : INTEGER :: max_iter = -1, nkrylov = -1, nblock_krylov = -1
107 : ! Maximum Overlap Method
108 : LOGICAL :: mom = .FALSE., mom_didguess = .FALSE.
109 : INTEGER :: mom_proj_formula = -1
110 : ! indices of de-occupied and newly occupied alpha / beta molecular orbitals
111 : INTEGER, DIMENSION(:), POINTER :: mom_deoccA => NULL(), mom_deoccB => NULL(), &
112 : mom_occA => NULL(), mom_occB => NULL()
113 : ! determines on SCF which iteration MOM will be switched on;
114 : ! since MOs from the previous iteration should be available, it might be at least
115 : ! 1 when wave-function has been read from restart file, or
116 : ! 2 when the atomic guess method has been used
117 : INTEGER :: mom_start = -1
118 : INTEGER :: mom_type = -1
119 : REAL(KIND=dp) :: eps_iter = -1.0_dp
120 : REAL(KIND=dp) :: eps_adapt = -1.0_dp
121 : TYPE(qs_ot_settings_type) :: ot_settings = qs_ot_settings_type()
122 : END TYPE diagonalization_type
123 :
124 : TYPE scf_control_type
125 : TYPE(outer_scf_control_type) :: outer_scf = outer_scf_control_type()
126 : TYPE(smear_type), POINTER :: smear => NULL()
127 : TYPE(diagonalization_type) :: diagonalization = diagonalization_type()
128 : INTEGER :: density_guess = -1, mixing_method = -1
129 : REAL(KIND=dp) :: eps_eigval = -1.0_dp, eps_scf = -1.0_dp, eps_scf_hist = -1.0_dp, &
130 : level_shift = -1.0_dp, &
131 : eps_lumos = -1.0_dp, eps_diis = -1.0_dp
132 : INTEGER :: max_iter_lumos = -1, max_diis = -1, nmixing = -1
133 : INTEGER :: max_scf = -1, max_scf_hist = -1, &
134 : maxl = -1, nkind = -1
135 : LOGICAL :: do_diag_sub = .FALSE., &
136 : use_cholesky = .FALSE., use_ot = .FALSE., &
137 : use_diag = .FALSE., do_outer_scf_reortho = .FALSE., &
138 : ignore_convergence_failure = .FALSE.
139 : LOGICAL :: force_scf_calculation = .FALSE.
140 : LOGICAL :: non_selfconsistent = .FALSE.
141 : INTEGER, DIMENSION(2) :: added_mos = -1
142 : INTEGER :: roks_scheme = -1
143 : REAL(KIND=dp) :: roks_f = -1.0_dp
144 : REAL(KIND=dp), DIMENSION(0:2, 0:2, 1:2) :: roks_parameter = -1.0_dp
145 : END TYPE scf_control_type
146 :
147 : CONTAINS
148 :
149 : ! **************************************************************************************************
150 : !> \brief allocates and initializes an scf control object with the default values
151 : !> \param scf_control the object to initialize
152 : !> \par History
153 : !> 09.2002 created [fawzi]
154 : !> - Default ROKS parameters added (05.04.06,MK)
155 : !> \author Fawzi Mohamed
156 : ! **************************************************************************************************
157 7376 : SUBROUTINE scf_c_create(scf_control)
158 :
159 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
160 :
161 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_create'
162 :
163 : INTEGER :: handle
164 :
165 7376 : CALL timeset(routineN, handle)
166 :
167 : ! Load the default values
168 :
169 7376 : IF (scf_control%non_selfconsistent) THEN
170 724 : scf_control%density_guess = no_guess
171 : ELSE
172 6652 : scf_control%density_guess = atomic_guess
173 : END IF
174 7376 : scf_control%eps_eigval = 1.0E-5_dp
175 7376 : scf_control%eps_scf = 1.0E-5_dp
176 7376 : scf_control%eps_scf_hist = 0.0_dp
177 7376 : scf_control%eps_lumos = 1.0E-5_dp
178 7376 : scf_control%max_iter_lumos = 2999
179 7376 : scf_control%eps_diis = 0.1_dp
180 7376 : scf_control%level_shift = 0.0_dp
181 7376 : scf_control%max_diis = 4
182 7376 : scf_control%max_scf = 50
183 7376 : scf_control%nmixing = 2
184 7376 : scf_control%use_cholesky = .TRUE.
185 7376 : scf_control%use_diag = .TRUE.
186 7376 : scf_control%do_diag_sub = .FALSE.
187 7376 : scf_control%use_ot = .FALSE.
188 7376 : scf_control%ignore_convergence_failure = .FALSE.
189 7376 : scf_control%force_scf_calculation = .FALSE.
190 7376 : scf_control%do_outer_scf_reortho = .TRUE.
191 : scf_control%max_diis = 4
192 : scf_control%eps_diis = 0.1_dp
193 22128 : scf_control%added_mos(:) = 0
194 7376 : scf_control%max_scf_hist = 0
195 :
196 : !Mixing
197 7376 : IF (scf_control%non_selfconsistent) THEN
198 724 : scf_control%mixing_method = no_mix
199 : ELSE
200 6652 : scf_control%mixing_method = direct_p_mix
201 : END IF
202 :
203 : ! Diagonalization
204 7376 : scf_control%diagonalization%method = 0
205 7376 : scf_control%diagonalization%eps_jacobi = 0.0_dp
206 7376 : scf_control%diagonalization%jacobi_threshold = 1.0E-7_dp
207 7376 : scf_control%diagonalization%max_iter = 0
208 7376 : scf_control%diagonalization%eps_iter = 0.0_dp
209 7376 : scf_control%diagonalization%eps_adapt = 0.0_dp
210 7376 : scf_control%diagonalization%nkrylov = 0
211 7376 : scf_control%diagonalization%nblock_krylov = 0
212 7376 : CALL qs_ot_settings_init(scf_control%diagonalization%ot_settings)
213 :
214 7376 : scf_control%diagonalization%mom = .FALSE.
215 7376 : scf_control%diagonalization%mom_didguess = .FALSE.
216 7376 : scf_control%diagonalization%mom_proj_formula = 0
217 7376 : NULLIFY (scf_control%diagonalization%mom_deoccA)
218 7376 : NULLIFY (scf_control%diagonalization%mom_deoccB)
219 7376 : NULLIFY (scf_control%diagonalization%mom_occA)
220 7376 : NULLIFY (scf_control%diagonalization%mom_occB)
221 7376 : scf_control%diagonalization%mom_start = 0
222 :
223 : ! ROKS
224 :
225 7376 : scf_control%roks_scheme = high_spin_roks
226 7376 : scf_control%roks_f = 0.5_dp
227 :
228 : ! Initialize the diagonal blocks with the default ROKS parameters
229 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
230 :
231 7376 : scf_control%roks_parameter(0, 0, 1) = 1.5_dp ! avv
232 7376 : scf_control%roks_parameter(0, 0, 2) = -0.5_dp ! bvv
233 7376 : scf_control%roks_parameter(1, 1, 1) = 0.5_dp ! aoo
234 7376 : scf_control%roks_parameter(1, 1, 2) = 0.5_dp ! boo
235 7376 : scf_control%roks_parameter(2, 2, 1) = -0.5_dp ! acc
236 7376 : scf_control%roks_parameter(2, 2, 2) = 1.5_dp ! bcc
237 :
238 : ! Initialize off-diagonal blocks (fixed)
239 :
240 7376 : scf_control%roks_parameter(0, 1, 1) = 1.0_dp ! avo
241 7376 : scf_control%roks_parameter(0, 1, 2) = 0.0_dp ! bvo
242 7376 : scf_control%roks_parameter(0, 2, 1) = 0.5_dp ! avc
243 7376 : scf_control%roks_parameter(0, 2, 2) = 0.5_dp ! bvc
244 7376 : scf_control%roks_parameter(1, 2, 1) = 0.0_dp ! aoc
245 7376 : scf_control%roks_parameter(1, 2, 2) = 1.0_dp ! boc
246 :
247 : ! Symmetry enforces
248 :
249 7376 : scf_control%roks_parameter(1, 0, 1) = scf_control%roks_parameter(0, 1, 1) ! aov
250 7376 : scf_control%roks_parameter(1, 0, 2) = scf_control%roks_parameter(0, 1, 2) ! bov
251 7376 : scf_control%roks_parameter(2, 0, 1) = scf_control%roks_parameter(0, 2, 1) ! acv
252 7376 : scf_control%roks_parameter(2, 0, 2) = scf_control%roks_parameter(0, 2, 2) ! bcv
253 7376 : scf_control%roks_parameter(2, 1, 1) = scf_control%roks_parameter(1, 2, 1) ! aco
254 7376 : scf_control%roks_parameter(2, 1, 2) = scf_control%roks_parameter(1, 2, 2) ! bco
255 :
256 : ! Outer SCF default settings
257 :
258 7376 : scf_control%outer_scf%have_scf = .FALSE.
259 7376 : scf_control%outer_scf%max_scf = 0
260 7376 : scf_control%outer_scf%eps_scf = 0.0_dp
261 7376 : scf_control%outer_scf%step_size = 0.0_dp
262 7376 : scf_control%outer_scf%type = -1
263 7376 : scf_control%outer_scf%optimizer = -1
264 7376 : scf_control%outer_scf%diis_buffer_length = -1
265 7376 : NULLIFY (scf_control%outer_scf%cdft_opt_control)
266 :
267 : ! Smearing of the MO occupations
268 :
269 7376 : NULLIFY (scf_control%smear)
270 :
271 7376 : CALL timestop(handle)
272 :
273 7376 : END SUBROUTINE scf_c_create
274 :
275 : ! **************************************************************************************************
276 : !> \brief releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
277 : !> \param scf_control the object to free
278 : !> \par History
279 : !> 09.2002 created [fawzi]
280 : !> \author Fawzi Mohamed
281 : !> \note
282 : !> at the moment does nothing
283 : ! **************************************************************************************************
284 7376 : SUBROUTINE scf_c_release(scf_control)
285 :
286 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
287 :
288 7376 : IF (ASSOCIATED(scf_control%smear%list)) THEN
289 2 : DEALLOCATE (scf_control%smear%list)
290 : END IF
291 7376 : DEALLOCATE (scf_control%smear)
292 :
293 7376 : IF (ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) &
294 70 : CALL cdft_opt_type_release(scf_control%outer_scf%cdft_opt_control)
295 :
296 : ! Maximum overlap method orbital indices lists
297 : ! mom_deoccA, mom_deoccB, mom_occA, mom_occB
298 : ! points to memory allocated by input file parser,
299 : ! so they do not have to be deallocated
300 :
301 7376 : END SUBROUTINE scf_c_release
302 :
303 : ! **************************************************************************************************
304 : !> \brief reads the parameters of the scf section into the given scf_control
305 : !> \param scf_control the object that wil contain the values read
306 : !> \param inp_section ...
307 : !> \par History
308 : !> 05.2001 created [Matthias]
309 : !> 09.2002 creaded separated scf_control type [fawzi]
310 : !> \author Matthias Krack
311 : ! **************************************************************************************************
312 29504 : SUBROUTINE scf_c_read_parameters(scf_control, inp_section)
313 :
314 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
315 : TYPE(section_vals_type), POINTER :: inp_section
316 :
317 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_read_parameters'
318 :
319 : INTEGER :: cholesky_flag, handle, ialgo
320 7376 : INTEGER, DIMENSION(:), POINTER :: added_mos
321 : LOGICAL :: do_mixing
322 7376 : REAL(KIND=dp), DIMENSION(:), POINTER :: roks_parameter
323 : TYPE(section_vals_type), POINTER :: mixing_section, outer_scf_section, &
324 : scf_section, smear_section
325 :
326 7376 : CALL timeset(routineN, handle)
327 :
328 7376 : scf_section => section_vals_get_subs_vals(inp_section, "SCF")
329 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%_SECTION_PARAMETERS_", &
330 7376 : l_val=scf_control%use_diag)
331 7376 : IF (scf_control%use_diag) THEN
332 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%_SECTION_PARAMETERS_", &
333 208 : l_val=scf_control%do_diag_sub)
334 : END IF
335 7376 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=scf_control%use_ot)
336 7376 : IF (scf_control%use_diag .AND. scf_control%use_ot) THEN
337 : ! don't allow both options to be true
338 0 : CPABORT("Don't activate OT and Diagonaliztion together")
339 7376 : ELSEIF (.NOT. (scf_control%use_diag .OR. scf_control%use_ot)) THEN
340 : ! set default to diagonalization
341 5164 : scf_control%use_diag = .TRUE.
342 : END IF
343 7376 : CALL section_vals_val_get(scf_section, "OT%ALGORITHM", i_val=ialgo)
344 7376 : scf_control%do_outer_scf_reortho = ialgo .EQ. ot_algo_taylor_or_diag
345 7376 : CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess)
346 7376 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
347 7376 : CALL section_vals_val_get(scf_section, "eps_eigval", r_val=scf_control%eps_eigval)
348 7376 : CALL section_vals_val_get(scf_section, "cholesky", i_val=cholesky_flag)
349 7376 : IF (cholesky_flag > 0) THEN
350 7324 : scf_control%use_cholesky = .TRUE.
351 : END IF
352 7376 : CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure)
353 7376 : CALL section_vals_val_get(scf_section, "FORCE_SCF_CALCULATION", l_val=scf_control%force_scf_calculation)
354 7376 : CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf)
355 7376 : CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift)
356 7376 : CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis)
357 7376 : CALL section_vals_val_get(scf_section, "max_scf", i_val=scf_control%max_scf)
358 :
359 : ! Diagonaliztion section
360 7376 : IF (scf_control%use_diag) THEN
361 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%ALGORITHM", &
362 5372 : i_val=scf_control%diagonalization%method)
363 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_JACOBI", &
364 5372 : r_val=scf_control%diagonalization%eps_jacobi)
365 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%JACOBI_THRESHOLD", &
366 5372 : r_val=scf_control%diagonalization%jacobi_threshold)
367 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
368 5372 : i_val=scf_control%diagonalization%max_iter)
369 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
370 5372 : r_val=scf_control%diagonalization%eps_iter)
371 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
372 5372 : r_val=scf_control%diagonalization%eps_adapt)
373 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
374 5372 : i_val=scf_control%diagonalization%nkrylov)
375 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
376 5372 : i_val=scf_control%diagonalization%nblock_krylov)
377 5372 : IF (scf_control%diagonalization%method == diag_ot) THEN
378 : ! read OT section
379 8 : CALL ot_diag_read_input(scf_control%diagonalization%ot_settings, scf_section)
380 : END IF
381 : ! read maximum overlap method's parameters
382 : CALL section_vals_val_get(scf_section, "MOM%_SECTION_PARAMETERS_", &
383 5372 : l_val=scf_control%diagonalization%MOM)
384 5372 : IF (scf_control%diagonalization%mom) THEN
385 : CALL section_vals_val_get(scf_section, "MOM%MOM_TYPE", &
386 20 : i_val=scf_control%diagonalization%mom_type)
387 :
388 : CALL section_vals_val_get(scf_section, "MOM%START_ITER", &
389 20 : i_val=scf_control%diagonalization%mom_start)
390 :
391 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_ALPHA", &
392 20 : i_vals=scf_control%diagonalization%mom_deoccA)
393 :
394 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_BETA", &
395 20 : i_vals=scf_control%diagonalization%mom_deoccB)
396 :
397 : CALL section_vals_val_get(scf_section, "MOM%OCC_ALPHA", &
398 20 : i_vals=scf_control%diagonalization%mom_occA)
399 :
400 : CALL section_vals_val_get(scf_section, "MOM%OCC_BETA", &
401 20 : i_vals=scf_control%diagonalization%mom_occB)
402 :
403 : CALL section_vals_val_get(scf_section, "MOM%PROJ_FORMULA", &
404 20 : i_val=scf_control%diagonalization%mom_proj_formula)
405 : END IF
406 : END IF
407 :
408 : ! Read ROKS parameters
409 7376 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", i_val=scf_control%roks_scheme)
410 :
411 7376 : SELECT CASE (scf_control%roks_scheme)
412 : CASE (general_roks)
413 : ! Read parameters for the general ROKS scheme
414 0 : CALL section_vals_val_get(scf_section, "ROKS_F", r_val=scf_control%roks_f)
415 : CASE (high_spin_roks)
416 : ! Read high-spin ROKS parameters for the diagonal block
417 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
418 7376 : NULLIFY (roks_parameter)
419 7376 : CALL section_vals_val_get(scf_section, "ROKS_PARAMETERS", r_vals=roks_parameter)
420 14752 : IF (ASSOCIATED(roks_parameter)) THEN
421 7376 : scf_control%roks_parameter(2, 2, 1) = roks_parameter(1) ! acc
422 7376 : scf_control%roks_parameter(2, 2, 2) = roks_parameter(2) ! bcc
423 7376 : scf_control%roks_parameter(1, 1, 1) = roks_parameter(3) ! aoo
424 7376 : scf_control%roks_parameter(1, 1, 2) = roks_parameter(4) ! boo
425 7376 : scf_control%roks_parameter(0, 0, 1) = roks_parameter(5) ! avv
426 7376 : scf_control%roks_parameter(0, 0, 2) = roks_parameter(6) ! bvv
427 : END IF
428 : END SELECT
429 :
430 : ! should be moved to printkey
431 7376 : CALL section_vals_val_get(scf_section, "eps_lumo", r_val=scf_control%eps_lumos)
432 7376 : CALL section_vals_val_get(scf_section, "max_iter_lumo", i_val=scf_control%max_iter_lumos)
433 :
434 : ! Extra MOs, e.g. for smearing
435 7376 : CALL section_vals_val_get(scf_section, "added_mos", i_vals=added_mos)
436 7376 : CPASSERT(ASSOCIATED(added_mos))
437 7376 : IF (SIZE(added_mos) > 0) THEN
438 7376 : scf_control%added_mos(1) = added_mos(1)
439 7376 : IF (SIZE(added_mos) > 1) THEN
440 914 : scf_control%added_mos(2) = added_mos(2)
441 : END IF
442 : END IF
443 :
444 7376 : CALL section_vals_val_get(scf_section, "max_scf_history", i_val=scf_control%max_scf_hist)
445 7376 : CALL section_vals_val_get(scf_section, "eps_scf_history", r_val=scf_control%eps_scf_hist)
446 :
447 7376 : IF (scf_control%level_shift /= 0.0_dp) scf_control%use_cholesky = .FALSE.
448 :
449 : ! Outer SCF subsection
450 7376 : outer_scf_section => section_vals_get_subs_vals(scf_section, "OUTER_SCF")
451 7376 : CALL outer_scf_read_parameters(scf_control%outer_scf, outer_scf_section)
452 :
453 7376 : smear_section => section_vals_get_subs_vals(scf_section, "SMEAR")
454 7376 : CALL init_smear(scf_control%smear)
455 7376 : CALL read_smear_section(scf_control%smear, smear_section)
456 :
457 : do_mixing = .FALSE.
458 7376 : mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
459 : CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
460 7376 : l_val=do_mixing)
461 7376 : IF (do_mixing) THEN
462 : CALL section_vals_val_get(mixing_section, "METHOD", &
463 7376 : i_val=scf_control%mixing_method)
464 7376 : CALL section_vals_val_get(mixing_section, "NMIXING", i_val=scf_control%nmixing)
465 : END IF ! do mixing
466 :
467 7376 : CALL timestop(handle)
468 :
469 7376 : END SUBROUTINE scf_c_read_parameters
470 :
471 : ! **************************************************************************************************
472 : !> \brief ...
473 : !> \param smear ...
474 : ! **************************************************************************************************
475 7376 : SUBROUTINE init_smear(smear)
476 : TYPE(smear_type), POINTER :: smear
477 :
478 7376 : CPASSERT(.NOT. ASSOCIATED(smear))
479 7376 : ALLOCATE (smear)
480 : smear%do_smear = .FALSE.
481 7376 : smear%method = smear_energy_window
482 7376 : smear%electronic_temperature = 0.0_dp
483 7376 : smear%eps_fermi_dirac = 1.0E-5_dp
484 7376 : smear%fixed_mag_mom = -100.0_dp
485 7376 : smear%window_size = 0.0_dp
486 : NULLIFY (smear%list)
487 7376 : END SUBROUTINE init_smear
488 :
489 : ! **************************************************************************************************
490 : !> \brief ...
491 : !> \param smear ...
492 : !> \param smear_section ...
493 : ! **************************************************************************************************
494 7376 : SUBROUTINE read_smear_section(smear, smear_section)
495 : TYPE(smear_type), POINTER :: smear
496 : TYPE(section_vals_type), POINTER :: smear_section
497 :
498 7376 : REAL(KIND=dp), DIMENSION(:), POINTER :: r_vals
499 :
500 7376 : NULLIFY (r_vals)
501 :
502 : CALL section_vals_val_get(smear_section, "_SECTION_PARAMETERS_", &
503 7376 : l_val=smear%do_smear)
504 7376 : IF (smear%do_smear) THEN
505 : CALL section_vals_val_get(smear_section, "METHOD", &
506 898 : i_val=smear%method)
507 : CALL section_vals_val_get(smear_section, "ELECTRONIC_TEMPERATURE", &
508 898 : r_val=smear%electronic_temperature)
509 : CALL section_vals_val_get(smear_section, "EPS_FERMI_DIRAC", &
510 898 : r_val=smear%eps_fermi_dirac)
511 : CALL section_vals_val_get(smear_section, "WINDOW_SIZE", &
512 898 : r_val=smear%window_size)
513 898 : IF (smear%method == smear_list) THEN
514 : CALL section_vals_val_get(smear_section, "LIST", &
515 2 : r_vals=r_vals)
516 2 : CPASSERT(ASSOCIATED(r_vals))
517 6 : ALLOCATE (smear%list(SIZE(r_vals)))
518 28 : smear%list = r_vals
519 : END IF
520 : CALL section_vals_val_get(smear_section, "FIXED_MAGNETIC_MOMENT", &
521 898 : r_val=smear%fixed_mag_mom)
522 : END IF ! do smear
523 7376 : END SUBROUTINE read_smear_section
524 :
525 : ! **************************************************************************************************
526 : !> \brief writes out the scf parameters
527 : !> \param scf_control the object you want to print
528 : !> \param dft_section ...
529 : !> \par History
530 : !> 05.2001 created [Matthias]
531 : !> 09.2002 created separated scf_control type [fawzi]
532 : !> \author Matthias Krack
533 : ! **************************************************************************************************
534 6918 : SUBROUTINE scf_c_write_parameters(scf_control, dft_section)
535 :
536 : TYPE(scf_control_type), INTENT(IN) :: scf_control
537 : TYPE(section_vals_type), POINTER :: dft_section
538 :
539 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_write_parameters'
540 :
541 : INTEGER :: handle, output_unit, roks_scheme
542 : LOGICAL :: roks
543 : REAL(KIND=dp) :: elec_temp
544 : TYPE(cp_logger_type), POINTER :: logger
545 : TYPE(enumeration_type), POINTER :: enum
546 : TYPE(keyword_type), POINTER :: keyword
547 : TYPE(section_type), POINTER :: section
548 : TYPE(section_vals_type), POINTER :: scf_section
549 :
550 6918 : CALL timeset(routineN, handle)
551 :
552 6918 : NULLIFY (logger)
553 6918 : logger => cp_get_default_logger()
554 :
555 6918 : NULLIFY (scf_section)
556 6918 : NULLIFY (section)
557 :
558 6918 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
559 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
560 6918 : extension=".scfLog")
561 :
562 6918 : IF (output_unit > 0) THEN
563 :
564 3482 : IF (scf_control%max_scf > 0) THEN
565 :
566 3161 : CALL create_scf_section(section)
567 :
568 3161 : keyword => section_get_keyword(section, "SCF_GUESS")
569 3161 : CALL keyword_get(keyword, enum=enum)
570 :
571 3161 : IF (.NOT. scf_control%non_selfconsistent .OR. scf_control%force_scf_calculation) THEN
572 : WRITE (UNIT=output_unit, &
573 : FMT="(/,/,T2,A,T25,A,T51,A30,/,T25,56('-'),3(/,T25,A,T76,I5),/, "// &
574 : "T25,56('-'),4(/,T25,A,T72,ES9.2),/,T25,56('-'), "// &
575 : "1(/,T25,A,T71,F10.6))") &
576 2804 : "SCF PARAMETERS", &
577 2804 : "Density guess: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%density_guess))), &
578 2804 : "max_scf: ", scf_control%max_scf, &
579 2804 : "max_scf_history: ", scf_control%max_scf_hist, &
580 2804 : "max_diis: ", scf_control%max_diis, &
581 2804 : "eps_scf: ", scf_control%eps_scf, &
582 2804 : "eps_scf_history: ", scf_control%eps_scf_hist, &
583 2804 : "eps_diis: ", scf_control%eps_diis, &
584 2804 : "eps_eigval: ", scf_control%eps_eigval, &
585 5608 : "level_shift [a.u.]:", scf_control%level_shift
586 : END IF
587 :
588 9483 : IF (SUM(ABS(scf_control%added_mos)) > 0) THEN
589 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
590 609 : "added MOs ", scf_control%added_mos
591 : END IF
592 :
593 3161 : IF (scf_control%diagonalization%mom) THEN
594 : ! TODO extend the output with further parameters
595 10 : WRITE (UNIT=output_unit, FMT="(T25,A)") "MOM enabled"
596 : END IF
597 :
598 3161 : IF (scf_control%mixing_method > 0 .AND. .NOT. scf_control%use_ot .AND. &
599 : .NOT. scf_control%non_selfconsistent) THEN
600 1781 : keyword => section_get_keyword(section, "MIXING%METHOD")
601 1781 : CALL keyword_get(keyword, enum=enum)
602 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
603 1781 : REPEAT("-", 56), &
604 3562 : "Mixing method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%mixing_method)))
605 1781 : IF (scf_control%mixing_method > 1) THEN
606 98 : WRITE (UNIT=output_unit, FMT="(T47,A34)") "charge density mixing in g-space"
607 : END IF
608 : END IF
609 3161 : IF (scf_control%smear%do_smear) THEN
610 445 : keyword => section_get_keyword(section, "SMEAR%METHOD")
611 445 : CALL keyword_get(keyword, enum=enum)
612 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
613 445 : REPEAT("-", 56), &
614 890 : "Smear method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%smear%method)))
615 882 : SELECT CASE (scf_control%smear%method)
616 : CASE (smear_fermi_dirac)
617 : elec_temp = cp_unit_from_cp2k(scf_control%smear%electronic_temperature, &
618 437 : "K")
619 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
620 437 : "Electronic temperature [K]:", elec_temp
621 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
622 437 : "Electronic temperature [a.u.]:", scf_control%smear%electronic_temperature, &
623 874 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
624 437 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) WRITE (UNIT=output_unit, FMT="(T25,A,F10.5)") &
625 : "Spin channel alpha and spin channel beta are smeared independently, keeping"// &
626 90 : " fixed difference in number of electrons equal to ", scf_control%smear%fixed_mag_mom
627 : CASE (smear_energy_window)
628 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
629 445 : "Smear window [a.u.]: ", scf_control%smear%window_size
630 : END SELECT
631 : END IF
632 :
633 3161 : CALL section_vals_val_get(dft_section, "ROKS", l_val=roks)
634 3161 : IF (roks .AND. (.NOT. scf_control%use_ot)) THEN
635 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", &
636 18 : i_val=roks_scheme)
637 18 : keyword => section_get_keyword(section, "ROKS_SCHEME")
638 18 : CALL keyword_get(keyword, enum=enum)
639 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
640 18 : REPEAT("-", 56), &
641 36 : "ROKS scheme:", ADJUSTR(TRIM(enum_i2c(enum, roks_scheme)))
642 0 : SELECT CASE (roks_scheme)
643 : CASE (general_roks)
644 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
645 0 : "ROKS parameter f:", scf_control%roks_f
646 : CASE (high_spin_roks)
647 : WRITE (UNIT=output_unit, &
648 : FMT="(T25,A,6(/,T25,A,T71,F10.6))") &
649 18 : "ROKS parameters: a)lpha, b)eta; c)losed, o)pen, v)irtual", &
650 18 : "acc", scf_control%roks_parameter(2, 2, 1), &
651 18 : "bcc", scf_control%roks_parameter(2, 2, 2), &
652 18 : "aoo", scf_control%roks_parameter(1, 1, 1), &
653 18 : "boo", scf_control%roks_parameter(1, 1, 2), &
654 18 : "avv", scf_control%roks_parameter(0, 0, 1), &
655 36 : "bvv", scf_control%roks_parameter(0, 0, 2)
656 : END SELECT
657 : END IF
658 3161 : CALL section_release(section)
659 :
660 3161 : IF (scf_control%outer_scf%have_scf) THEN
661 663 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "Outer loop SCF in use "
662 1321 : SELECT CASE (scf_control%outer_scf%type)
663 : CASE (outer_scf_none)
664 658 : WRITE (output_unit, '(T25,A)') "No variables optimised in outer loop"
665 : CASE (outer_scf_ddapc_constraint)
666 5 : WRITE (output_unit, '(T25,A)') "DDAPC constraint enforced"
667 : CASE (outer_scf_s2_constraint)
668 0 : WRITE (output_unit, '(T25,A)') "S2 constraint enforced"
669 : CASE (outer_scf_basis_center_opt)
670 0 : WRITE (output_unit, '(T25,A)') "Floating basis function optimization enforced"
671 : CASE (outer_scf_cdft_constraint)
672 0 : CPABORT("CDFT constraints must be defined in QS&CDFT")
673 : CASE DEFAULT
674 663 : CPABORT("")
675 : END SELECT
676 663 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "eps_scf", scf_control%outer_scf%eps_scf
677 663 : WRITE (output_unit, '(T25,A,T72,I9)') "max_scf", scf_control%outer_scf%max_scf
678 1321 : SELECT CASE (scf_control%outer_scf%optimizer)
679 : CASE (outer_scf_optimizer_none)
680 658 : WRITE (output_unit, '(T25,A)') "No outer loop optimization"
681 : CASE (outer_scf_optimizer_sd)
682 2 : WRITE (output_unit, '(T25,A)') "Steepest descent optimization"
683 : CASE (outer_scf_optimizer_bisect)
684 1 : WRITE (output_unit, '(T25,A)') "Gradient bisection"
685 1 : WRITE (output_unit, '(T25,A,T72,I9)') "bisect_trust_count", scf_control%outer_scf%bisect_trust_count
686 : CASE (outer_scf_optimizer_diis)
687 2 : WRITE (output_unit, '(T25,A)') "DIIS optimization"
688 2 : WRITE (output_unit, '(T25,A,T72,I9)') "DIIS buffer length", &
689 4 : scf_control%outer_scf%diis_buffer_length
690 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
691 : outer_scf_optimizer_newton_ls)
692 0 : CPABORT("Selected optimizer only compatible with CDFT")
693 : CASE (outer_scf_optimizer_secant)
694 0 : WRITE (output_unit, '(T25,A)') "Optimization with the secant method"
695 : CASE DEFAULT
696 663 : CPABORT("")
697 : END SELECT
698 663 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "step_size", scf_control%outer_scf%step_size
699 : ELSE
700 2498 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "No outer SCF"
701 : END IF
702 :
703 : END IF ! max_scf > 0
704 :
705 : END IF ! output_unit > 0
706 :
707 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
708 6918 : "PRINT%PROGRAM_RUN_INFO")
709 :
710 6918 : CALL timestop(handle)
711 :
712 6918 : END SUBROUTINE scf_c_write_parameters
713 :
714 : ! **************************************************************************************************
715 :
716 : ! **************************************************************************************************
717 : !> \brief ...
718 : !> \param settings ...
719 : !> \param scf_section ...
720 : ! **************************************************************************************************
721 16 : SUBROUTINE ot_diag_read_input(settings, scf_section)
722 : TYPE(qs_ot_settings_type) :: settings
723 : TYPE(section_vals_type), POINTER :: scf_section
724 :
725 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_diag_read_input'
726 :
727 : INTEGER :: handle, output_unit
728 : LOGICAL :: explicit
729 : TYPE(cp_logger_type), POINTER :: logger
730 : TYPE(section_vals_type), POINTER :: ot_section
731 :
732 8 : CALL timeset(routineN, handle)
733 :
734 8 : logger => cp_get_default_logger()
735 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
736 8 : extension=".log")
737 :
738 : ! decide default settings
739 8 : CALL qs_ot_settings_init(settings)
740 :
741 : ! use ot input new style
742 8 : ot_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%OT")
743 8 : CALL section_vals_get(ot_section, explicit=explicit)
744 :
745 8 : CALL ot_readwrite_input(settings, ot_section, output_unit)
746 :
747 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
748 8 : "PRINT%PROGRAM_RUN_INFO")
749 :
750 8 : CALL timestop(handle)
751 :
752 8 : END SUBROUTINE ot_diag_read_input
753 :
754 : ! **************************************************************************************************
755 :
756 0 : END MODULE scf_control_types
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