Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 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 7486 : 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 7486 : CALL timeset(routineN, handle)
166 :
167 : ! Load the default values
168 :
169 7486 : IF (scf_control%non_selfconsistent) THEN
170 738 : scf_control%density_guess = no_guess
171 : ELSE
172 6748 : scf_control%density_guess = atomic_guess
173 : END IF
174 7486 : scf_control%eps_eigval = 1.0E-5_dp
175 7486 : scf_control%eps_scf = 1.0E-5_dp
176 7486 : scf_control%eps_scf_hist = 0.0_dp
177 7486 : scf_control%eps_lumos = 1.0E-5_dp
178 7486 : scf_control%max_iter_lumos = 2999
179 7486 : scf_control%eps_diis = 0.1_dp
180 7486 : scf_control%level_shift = 0.0_dp
181 7486 : scf_control%max_diis = 4
182 7486 : scf_control%max_scf = 50
183 7486 : scf_control%nmixing = 2
184 7486 : scf_control%use_cholesky = .TRUE.
185 7486 : scf_control%use_diag = .TRUE.
186 7486 : scf_control%do_diag_sub = .FALSE.
187 7486 : scf_control%use_ot = .FALSE.
188 7486 : scf_control%ignore_convergence_failure = .FALSE.
189 7486 : scf_control%force_scf_calculation = .FALSE.
190 7486 : scf_control%do_outer_scf_reortho = .TRUE.
191 : scf_control%max_diis = 4
192 : scf_control%eps_diis = 0.1_dp
193 22458 : scf_control%added_mos(:) = 0
194 7486 : scf_control%max_scf_hist = 0
195 :
196 : !Mixing
197 7486 : IF (scf_control%non_selfconsistent) THEN
198 738 : scf_control%mixing_method = no_mix
199 : ELSE
200 6748 : scf_control%mixing_method = direct_p_mix
201 : END IF
202 :
203 : ! Diagonalization
204 7486 : scf_control%diagonalization%method = 0
205 7486 : scf_control%diagonalization%eps_jacobi = 0.0_dp
206 7486 : scf_control%diagonalization%jacobi_threshold = 1.0E-7_dp
207 7486 : scf_control%diagonalization%max_iter = 0
208 7486 : scf_control%diagonalization%eps_iter = 0.0_dp
209 7486 : scf_control%diagonalization%eps_adapt = 0.0_dp
210 7486 : scf_control%diagonalization%nkrylov = 0
211 7486 : scf_control%diagonalization%nblock_krylov = 0
212 7486 : CALL qs_ot_settings_init(scf_control%diagonalization%ot_settings)
213 :
214 7486 : scf_control%diagonalization%mom = .FALSE.
215 7486 : scf_control%diagonalization%mom_didguess = .FALSE.
216 7486 : scf_control%diagonalization%mom_proj_formula = 0
217 7486 : NULLIFY (scf_control%diagonalization%mom_deoccA)
218 7486 : NULLIFY (scf_control%diagonalization%mom_deoccB)
219 7486 : NULLIFY (scf_control%diagonalization%mom_occA)
220 7486 : NULLIFY (scf_control%diagonalization%mom_occB)
221 7486 : scf_control%diagonalization%mom_start = 0
222 :
223 : ! ROKS
224 :
225 7486 : scf_control%roks_scheme = high_spin_roks
226 7486 : 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 7486 : scf_control%roks_parameter(0, 0, 1) = 1.5_dp ! avv
232 7486 : scf_control%roks_parameter(0, 0, 2) = -0.5_dp ! bvv
233 7486 : scf_control%roks_parameter(1, 1, 1) = 0.5_dp ! aoo
234 7486 : scf_control%roks_parameter(1, 1, 2) = 0.5_dp ! boo
235 7486 : scf_control%roks_parameter(2, 2, 1) = -0.5_dp ! acc
236 7486 : scf_control%roks_parameter(2, 2, 2) = 1.5_dp ! bcc
237 :
238 : ! Initialize off-diagonal blocks (fixed)
239 :
240 7486 : scf_control%roks_parameter(0, 1, 1) = 1.0_dp ! avo
241 7486 : scf_control%roks_parameter(0, 1, 2) = 0.0_dp ! bvo
242 7486 : scf_control%roks_parameter(0, 2, 1) = 0.5_dp ! avc
243 7486 : scf_control%roks_parameter(0, 2, 2) = 0.5_dp ! bvc
244 7486 : scf_control%roks_parameter(1, 2, 1) = 0.0_dp ! aoc
245 7486 : scf_control%roks_parameter(1, 2, 2) = 1.0_dp ! boc
246 :
247 : ! Symmetry enforces
248 :
249 7486 : scf_control%roks_parameter(1, 0, 1) = scf_control%roks_parameter(0, 1, 1) ! aov
250 7486 : scf_control%roks_parameter(1, 0, 2) = scf_control%roks_parameter(0, 1, 2) ! bov
251 7486 : scf_control%roks_parameter(2, 0, 1) = scf_control%roks_parameter(0, 2, 1) ! acv
252 7486 : scf_control%roks_parameter(2, 0, 2) = scf_control%roks_parameter(0, 2, 2) ! bcv
253 7486 : scf_control%roks_parameter(2, 1, 1) = scf_control%roks_parameter(1, 2, 1) ! aco
254 7486 : scf_control%roks_parameter(2, 1, 2) = scf_control%roks_parameter(1, 2, 2) ! bco
255 :
256 : ! Outer SCF default settings
257 :
258 7486 : scf_control%outer_scf%have_scf = .FALSE.
259 7486 : scf_control%outer_scf%max_scf = 0
260 7486 : scf_control%outer_scf%eps_scf = 0.0_dp
261 7486 : scf_control%outer_scf%step_size = 0.0_dp
262 7486 : scf_control%outer_scf%type = -1
263 7486 : scf_control%outer_scf%optimizer = -1
264 7486 : scf_control%outer_scf%diis_buffer_length = -1
265 7486 : NULLIFY (scf_control%outer_scf%cdft_opt_control)
266 :
267 : ! Smearing of the MO occupations
268 :
269 7486 : NULLIFY (scf_control%smear)
270 :
271 7486 : CALL timestop(handle)
272 :
273 7486 : 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 7486 : SUBROUTINE scf_c_release(scf_control)
285 :
286 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
287 :
288 7486 : IF (ASSOCIATED(scf_control%smear%list)) THEN
289 2 : DEALLOCATE (scf_control%smear%list)
290 : END IF
291 7486 : DEALLOCATE (scf_control%smear)
292 :
293 7486 : 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 7486 : 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 29944 : 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 7486 : INTEGER, DIMENSION(:), POINTER :: added_mos
321 : LOGICAL :: do_mixing, explicit
322 7486 : 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 7486 : CALL timeset(routineN, handle)
327 :
328 7486 : scf_section => section_vals_get_subs_vals(inp_section, "SCF")
329 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%_SECTION_PARAMETERS_", &
330 7486 : l_val=scf_control%use_diag)
331 7486 : IF (scf_control%use_diag) THEN
332 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%_SECTION_PARAMETERS_", &
333 212 : l_val=scf_control%do_diag_sub)
334 : END IF
335 7486 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=scf_control%use_ot)
336 7486 : 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 7486 : ELSEIF (.NOT. (scf_control%use_diag .OR. scf_control%use_ot)) THEN
340 : ! set default to diagonalization
341 5214 : scf_control%use_diag = .TRUE.
342 : END IF
343 7486 : CALL section_vals_val_get(scf_section, "OT%ALGORITHM", i_val=ialgo)
344 7486 : scf_control%do_outer_scf_reortho = ialgo == ot_algo_taylor_or_diag
345 7486 : CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess)
346 7486 : CALL section_vals_val_get(scf_section, "eps_eigval", r_val=scf_control%eps_eigval)
347 7486 : CALL section_vals_val_get(scf_section, "cholesky", i_val=cholesky_flag)
348 7486 : IF (scf_control%use_ot) THEN
349 : ! eps_diis default is 0 for OT
350 2060 : scf_control%eps_diis = 0.0_dp
351 2060 : CALL section_vals_val_get(scf_section, "EPS_DIIS", explicit=explicit)
352 2060 : IF (explicit) THEN
353 6 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
354 : END IF
355 : ELSE
356 5426 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
357 : END IF
358 7486 : IF (cholesky_flag > 0) THEN
359 7424 : scf_control%use_cholesky = .TRUE.
360 : END IF
361 7486 : CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure)
362 7486 : CALL section_vals_val_get(scf_section, "FORCE_SCF_CALCULATION", l_val=scf_control%force_scf_calculation)
363 7486 : CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf)
364 7486 : CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift)
365 7486 : CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis)
366 7486 : CALL section_vals_val_get(scf_section, "max_scf", i_val=scf_control%max_scf)
367 :
368 : ! Diagonaliztion section
369 7486 : IF (scf_control%use_diag) THEN
370 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%ALGORITHM", &
371 5426 : i_val=scf_control%diagonalization%method)
372 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_JACOBI", &
373 5426 : r_val=scf_control%diagonalization%eps_jacobi)
374 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%JACOBI_THRESHOLD", &
375 5426 : r_val=scf_control%diagonalization%jacobi_threshold)
376 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
377 5426 : i_val=scf_control%diagonalization%max_iter)
378 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
379 5426 : r_val=scf_control%diagonalization%eps_iter)
380 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
381 5426 : r_val=scf_control%diagonalization%eps_adapt)
382 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
383 5426 : i_val=scf_control%diagonalization%nkrylov)
384 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
385 5426 : i_val=scf_control%diagonalization%nblock_krylov)
386 5426 : IF (scf_control%diagonalization%method == diag_ot) THEN
387 : ! read OT section
388 8 : CALL ot_diag_read_input(scf_control%diagonalization%ot_settings, scf_section)
389 : END IF
390 : ! read maximum overlap method's parameters
391 : CALL section_vals_val_get(scf_section, "MOM%_SECTION_PARAMETERS_", &
392 5426 : l_val=scf_control%diagonalization%MOM)
393 5426 : IF (scf_control%diagonalization%mom) THEN
394 : CALL section_vals_val_get(scf_section, "MOM%MOM_TYPE", &
395 20 : i_val=scf_control%diagonalization%mom_type)
396 :
397 : CALL section_vals_val_get(scf_section, "MOM%START_ITER", &
398 20 : i_val=scf_control%diagonalization%mom_start)
399 :
400 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_ALPHA", &
401 20 : i_vals=scf_control%diagonalization%mom_deoccA)
402 :
403 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_BETA", &
404 20 : i_vals=scf_control%diagonalization%mom_deoccB)
405 :
406 : CALL section_vals_val_get(scf_section, "MOM%OCC_ALPHA", &
407 20 : i_vals=scf_control%diagonalization%mom_occA)
408 :
409 : CALL section_vals_val_get(scf_section, "MOM%OCC_BETA", &
410 20 : i_vals=scf_control%diagonalization%mom_occB)
411 :
412 : CALL section_vals_val_get(scf_section, "MOM%PROJ_FORMULA", &
413 20 : i_val=scf_control%diagonalization%mom_proj_formula)
414 : END IF
415 : END IF
416 :
417 : ! Read ROKS parameters
418 7486 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", i_val=scf_control%roks_scheme)
419 :
420 7486 : SELECT CASE (scf_control%roks_scheme)
421 : CASE (general_roks)
422 : ! Read parameters for the general ROKS scheme
423 0 : CALL section_vals_val_get(scf_section, "ROKS_F", r_val=scf_control%roks_f)
424 : CASE (high_spin_roks)
425 : ! Read high-spin ROKS parameters for the diagonal block
426 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
427 7486 : NULLIFY (roks_parameter)
428 7486 : CALL section_vals_val_get(scf_section, "ROKS_PARAMETERS", r_vals=roks_parameter)
429 14972 : IF (ASSOCIATED(roks_parameter)) THEN
430 7486 : scf_control%roks_parameter(2, 2, 1) = roks_parameter(1) ! acc
431 7486 : scf_control%roks_parameter(2, 2, 2) = roks_parameter(2) ! bcc
432 7486 : scf_control%roks_parameter(1, 1, 1) = roks_parameter(3) ! aoo
433 7486 : scf_control%roks_parameter(1, 1, 2) = roks_parameter(4) ! boo
434 7486 : scf_control%roks_parameter(0, 0, 1) = roks_parameter(5) ! avv
435 7486 : scf_control%roks_parameter(0, 0, 2) = roks_parameter(6) ! bvv
436 : END IF
437 : END SELECT
438 :
439 : ! should be moved to printkey
440 7486 : CALL section_vals_val_get(scf_section, "eps_lumo", r_val=scf_control%eps_lumos)
441 7486 : CALL section_vals_val_get(scf_section, "max_iter_lumo", i_val=scf_control%max_iter_lumos)
442 :
443 : ! Extra MOs, e.g. for smearing
444 7486 : CALL section_vals_val_get(scf_section, "added_mos", i_vals=added_mos)
445 7486 : CPASSERT(ASSOCIATED(added_mos))
446 7486 : IF (SIZE(added_mos) > 0) THEN
447 7486 : scf_control%added_mos(1) = added_mos(1)
448 7486 : IF (SIZE(added_mos) > 1) THEN
449 912 : scf_control%added_mos(2) = added_mos(2)
450 : END IF
451 : END IF
452 :
453 7486 : CALL section_vals_val_get(scf_section, "max_scf_history", i_val=scf_control%max_scf_hist)
454 7486 : CALL section_vals_val_get(scf_section, "eps_scf_history", r_val=scf_control%eps_scf_hist)
455 :
456 7486 : IF (scf_control%level_shift /= 0.0_dp) scf_control%use_cholesky = .FALSE.
457 :
458 : ! Outer SCF subsection
459 7486 : outer_scf_section => section_vals_get_subs_vals(scf_section, "OUTER_SCF")
460 7486 : CALL outer_scf_read_parameters(scf_control%outer_scf, outer_scf_section)
461 :
462 7486 : smear_section => section_vals_get_subs_vals(scf_section, "SMEAR")
463 7486 : CALL init_smear(scf_control%smear)
464 7486 : CALL read_smear_section(scf_control%smear, smear_section)
465 :
466 : do_mixing = .FALSE.
467 7486 : mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
468 : CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
469 7486 : l_val=do_mixing)
470 7486 : IF (do_mixing) THEN
471 : CALL section_vals_val_get(mixing_section, "METHOD", &
472 7486 : i_val=scf_control%mixing_method)
473 7486 : CALL section_vals_val_get(mixing_section, "NMIXING", i_val=scf_control%nmixing)
474 : END IF ! do mixing
475 :
476 7486 : CALL timestop(handle)
477 :
478 7486 : END SUBROUTINE scf_c_read_parameters
479 :
480 : ! **************************************************************************************************
481 : !> \brief ...
482 : !> \param smear ...
483 : ! **************************************************************************************************
484 7486 : SUBROUTINE init_smear(smear)
485 : TYPE(smear_type), POINTER :: smear
486 :
487 7486 : CPASSERT(.NOT. ASSOCIATED(smear))
488 7486 : ALLOCATE (smear)
489 : smear%do_smear = .FALSE.
490 7486 : smear%method = smear_energy_window
491 7486 : smear%electronic_temperature = 0.0_dp
492 7486 : smear%eps_fermi_dirac = 1.0E-5_dp
493 7486 : smear%fixed_mag_mom = -100.0_dp
494 7486 : smear%window_size = 0.0_dp
495 : NULLIFY (smear%list)
496 7486 : END SUBROUTINE init_smear
497 :
498 : ! **************************************************************************************************
499 : !> \brief ...
500 : !> \param smear ...
501 : !> \param smear_section ...
502 : ! **************************************************************************************************
503 7486 : SUBROUTINE read_smear_section(smear, smear_section)
504 : TYPE(smear_type), POINTER :: smear
505 : TYPE(section_vals_type), POINTER :: smear_section
506 :
507 7486 : REAL(KIND=dp), DIMENSION(:), POINTER :: r_vals
508 :
509 7486 : NULLIFY (r_vals)
510 :
511 : CALL section_vals_val_get(smear_section, "_SECTION_PARAMETERS_", &
512 7486 : l_val=smear%do_smear)
513 7486 : IF (smear%do_smear) THEN
514 : CALL section_vals_val_get(smear_section, "METHOD", &
515 904 : i_val=smear%method)
516 : CALL section_vals_val_get(smear_section, "ELECTRONIC_TEMPERATURE", &
517 904 : r_val=smear%electronic_temperature)
518 : CALL section_vals_val_get(smear_section, "EPS_FERMI_DIRAC", &
519 904 : r_val=smear%eps_fermi_dirac)
520 : CALL section_vals_val_get(smear_section, "WINDOW_SIZE", &
521 904 : r_val=smear%window_size)
522 904 : IF (smear%method == smear_list) THEN
523 : CALL section_vals_val_get(smear_section, "LIST", &
524 2 : r_vals=r_vals)
525 2 : CPASSERT(ASSOCIATED(r_vals))
526 6 : ALLOCATE (smear%list(SIZE(r_vals)))
527 28 : smear%list = r_vals
528 : END IF
529 : CALL section_vals_val_get(smear_section, "FIXED_MAGNETIC_MOMENT", &
530 904 : r_val=smear%fixed_mag_mom)
531 : END IF ! do smear
532 7486 : END SUBROUTINE read_smear_section
533 :
534 : ! **************************************************************************************************
535 : !> \brief writes out the scf parameters
536 : !> \param scf_control the object you want to print
537 : !> \param dft_section ...
538 : !> \par History
539 : !> 05.2001 created [Matthias]
540 : !> 09.2002 created separated scf_control type [fawzi]
541 : !> \author Matthias Krack
542 : ! **************************************************************************************************
543 7034 : SUBROUTINE scf_c_write_parameters(scf_control, dft_section)
544 :
545 : TYPE(scf_control_type), INTENT(IN) :: scf_control
546 : TYPE(section_vals_type), POINTER :: dft_section
547 :
548 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_write_parameters'
549 :
550 : INTEGER :: handle, output_unit, roks_scheme
551 : LOGICAL :: roks
552 : REAL(KIND=dp) :: elec_temp
553 : TYPE(cp_logger_type), POINTER :: logger
554 : TYPE(enumeration_type), POINTER :: enum
555 : TYPE(keyword_type), POINTER :: keyword
556 : TYPE(section_type), POINTER :: section
557 : TYPE(section_vals_type), POINTER :: scf_section
558 :
559 7034 : CALL timeset(routineN, handle)
560 :
561 7034 : NULLIFY (logger)
562 7034 : logger => cp_get_default_logger()
563 :
564 7034 : NULLIFY (scf_section)
565 7034 : NULLIFY (section)
566 :
567 7034 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
568 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
569 7034 : extension=".scfLog")
570 :
571 7034 : IF (output_unit > 0) THEN
572 :
573 3541 : IF (scf_control%max_scf > 0) THEN
574 :
575 3220 : CALL create_scf_section(section)
576 :
577 3220 : keyword => section_get_keyword(section, "SCF_GUESS")
578 3220 : CALL keyword_get(keyword, enum=enum)
579 :
580 3220 : IF (.NOT. scf_control%non_selfconsistent .OR. scf_control%force_scf_calculation) THEN
581 : WRITE (UNIT=output_unit, &
582 : FMT="(/,/,T2,A,T25,A,T51,A30,/,T25,56('-'),3(/,T25,A,T76,I5),/, "// &
583 : "T25,56('-'),4(/,T25,A,T72,ES9.2),/,T25,56('-'), "// &
584 : "1(/,T25,A,T71,F10.6))") &
585 2856 : "SCF PARAMETERS", &
586 2856 : "Density guess: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%density_guess))), &
587 2856 : "max_scf: ", scf_control%max_scf, &
588 2856 : "max_scf_history: ", scf_control%max_scf_hist, &
589 2856 : "max_diis: ", scf_control%max_diis, &
590 2856 : "eps_scf: ", scf_control%eps_scf, &
591 2856 : "eps_scf_history: ", scf_control%eps_scf_hist, &
592 2856 : "eps_diis: ", scf_control%eps_diis, &
593 2856 : "eps_eigval: ", scf_control%eps_eigval, &
594 5712 : "level_shift [a.u.]:", scf_control%level_shift
595 : END IF
596 :
597 9660 : IF (SUM(ABS(scf_control%added_mos)) > 0) THEN
598 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
599 595 : "added MOs ", scf_control%added_mos
600 : END IF
601 :
602 3220 : IF (scf_control%diagonalization%mom) THEN
603 : ! TODO extend the output with further parameters
604 10 : WRITE (UNIT=output_unit, FMT="(T25,A)") "MOM enabled"
605 : END IF
606 :
607 3220 : IF (scf_control%mixing_method > 0 .AND. .NOT. scf_control%use_ot .AND. &
608 : .NOT. scf_control%non_selfconsistent) THEN
609 1805 : keyword => section_get_keyword(section, "MIXING%METHOD")
610 1805 : CALL keyword_get(keyword, enum=enum)
611 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
612 1805 : REPEAT("-", 56), &
613 3610 : "Mixing method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%mixing_method)))
614 1805 : IF (scf_control%mixing_method > 1) THEN
615 102 : WRITE (UNIT=output_unit, FMT="(T47,A34)") "charge density mixing in g-space"
616 : END IF
617 : END IF
618 3220 : IF (scf_control%smear%do_smear) THEN
619 449 : keyword => section_get_keyword(section, "SMEAR%METHOD")
620 449 : CALL keyword_get(keyword, enum=enum)
621 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
622 449 : REPEAT("-", 56), &
623 898 : "Smear method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%smear%method)))
624 890 : SELECT CASE (scf_control%smear%method)
625 : CASE (smear_fermi_dirac)
626 : elec_temp = cp_unit_from_cp2k(scf_control%smear%electronic_temperature, &
627 441 : "K")
628 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
629 441 : "Electronic temperature [K]:", elec_temp
630 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
631 441 : "Electronic temperature [a.u.]:", scf_control%smear%electronic_temperature, &
632 882 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
633 441 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
634 91 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
635 : CASE (smear_energy_window)
636 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
637 449 : "Smear window [a.u.]: ", scf_control%smear%window_size
638 : END SELECT
639 : END IF
640 :
641 3220 : CALL section_vals_val_get(dft_section, "ROKS", l_val=roks)
642 3220 : IF (roks .AND. (.NOT. scf_control%use_ot)) THEN
643 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", &
644 20 : i_val=roks_scheme)
645 20 : keyword => section_get_keyword(section, "ROKS_SCHEME")
646 20 : CALL keyword_get(keyword, enum=enum)
647 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
648 20 : REPEAT("-", 56), &
649 40 : "ROKS scheme:", ADJUSTR(TRIM(enum_i2c(enum, roks_scheme)))
650 0 : SELECT CASE (roks_scheme)
651 : CASE (general_roks)
652 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
653 0 : "ROKS parameter f:", scf_control%roks_f
654 : CASE (high_spin_roks)
655 : WRITE (UNIT=output_unit, &
656 : FMT="(T25,A,6(/,T25,A,T71,F10.6))") &
657 20 : "ROKS parameters: a)lpha, b)eta; c)losed, o)pen, v)irtual", &
658 20 : "acc", scf_control%roks_parameter(2, 2, 1), &
659 20 : "bcc", scf_control%roks_parameter(2, 2, 2), &
660 20 : "aoo", scf_control%roks_parameter(1, 1, 1), &
661 20 : "boo", scf_control%roks_parameter(1, 1, 2), &
662 20 : "avv", scf_control%roks_parameter(0, 0, 1), &
663 40 : "bvv", scf_control%roks_parameter(0, 0, 2)
664 : END SELECT
665 : END IF
666 3220 : CALL section_release(section)
667 :
668 3220 : IF (scf_control%outer_scf%have_scf) THEN
669 683 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "Outer loop SCF in use "
670 1361 : SELECT CASE (scf_control%outer_scf%type)
671 : CASE (outer_scf_none)
672 678 : WRITE (output_unit, '(T25,A)') "No variables optimised in outer loop"
673 : CASE (outer_scf_ddapc_constraint)
674 5 : WRITE (output_unit, '(T25,A)') "DDAPC constraint enforced"
675 : CASE (outer_scf_s2_constraint)
676 0 : WRITE (output_unit, '(T25,A)') "S2 constraint enforced"
677 : CASE (outer_scf_basis_center_opt)
678 0 : WRITE (output_unit, '(T25,A)') "Floating basis function optimization enforced"
679 : CASE (outer_scf_cdft_constraint)
680 0 : CPABORT("CDFT constraints must be defined in QS&CDFT")
681 : CASE DEFAULT
682 683 : CPABORT("")
683 : END SELECT
684 683 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "eps_scf", scf_control%outer_scf%eps_scf
685 683 : WRITE (output_unit, '(T25,A,T72,I9)') "max_scf", scf_control%outer_scf%max_scf
686 1361 : SELECT CASE (scf_control%outer_scf%optimizer)
687 : CASE (outer_scf_optimizer_none)
688 678 : WRITE (output_unit, '(T25,A)') "No outer loop optimization"
689 : CASE (outer_scf_optimizer_sd)
690 2 : WRITE (output_unit, '(T25,A)') "Steepest descent optimization"
691 : CASE (outer_scf_optimizer_bisect)
692 1 : WRITE (output_unit, '(T25,A)') "Gradient bisection"
693 1 : WRITE (output_unit, '(T25,A,T72,I9)') "bisect_trust_count", scf_control%outer_scf%bisect_trust_count
694 : CASE (outer_scf_optimizer_diis)
695 2 : WRITE (output_unit, '(T25,A)') "DIIS optimization"
696 2 : WRITE (output_unit, '(T25,A,T72,I9)') "DIIS buffer length", &
697 4 : scf_control%outer_scf%diis_buffer_length
698 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
699 : outer_scf_optimizer_newton_ls)
700 0 : CPABORT("Selected optimizer only compatible with CDFT")
701 : CASE (outer_scf_optimizer_secant)
702 0 : WRITE (output_unit, '(T25,A)') "Optimization with the secant method"
703 : CASE DEFAULT
704 683 : CPABORT("")
705 : END SELECT
706 683 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "step_size", scf_control%outer_scf%step_size
707 : ELSE
708 2537 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "No outer SCF"
709 : END IF
710 :
711 : END IF ! max_scf > 0
712 :
713 : END IF ! output_unit > 0
714 :
715 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
716 7034 : "PRINT%PROGRAM_RUN_INFO")
717 :
718 7034 : CALL timestop(handle)
719 :
720 7034 : END SUBROUTINE scf_c_write_parameters
721 :
722 : ! **************************************************************************************************
723 :
724 : ! **************************************************************************************************
725 : !> \brief ...
726 : !> \param settings ...
727 : !> \param scf_section ...
728 : ! **************************************************************************************************
729 16 : SUBROUTINE ot_diag_read_input(settings, scf_section)
730 : TYPE(qs_ot_settings_type) :: settings
731 : TYPE(section_vals_type), POINTER :: scf_section
732 :
733 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_diag_read_input'
734 :
735 : INTEGER :: handle, output_unit
736 : LOGICAL :: explicit
737 : TYPE(cp_logger_type), POINTER :: logger
738 : TYPE(section_vals_type), POINTER :: ot_section
739 :
740 8 : CALL timeset(routineN, handle)
741 :
742 8 : logger => cp_get_default_logger()
743 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
744 8 : extension=".log")
745 :
746 : ! decide default settings
747 8 : CALL qs_ot_settings_init(settings)
748 :
749 : ! use ot input new style
750 8 : ot_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%OT")
751 8 : CALL section_vals_get(ot_section, explicit=explicit)
752 :
753 8 : CALL ot_readwrite_input(settings, ot_section, output_unit)
754 :
755 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
756 8 : "PRINT%PROGRAM_RUN_INFO")
757 :
758 8 : CALL timestop(handle)
759 :
760 8 : END SUBROUTINE ot_diag_read_input
761 :
762 : ! **************************************************************************************************
763 :
764 0 : END MODULE scf_control_types
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