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_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_gaussian, smear_list, smear_mp, smear_mv
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 : gce_type
65 :
66 : ! Public subroutines
67 :
68 : PUBLIC :: scf_c_create, &
69 : scf_c_read_parameters, &
70 : scf_c_release, &
71 : scf_c_write_parameters
72 :
73 : ! **************************************************************************************************
74 : !> \brief contains the parameters needed by a scf run
75 : !> \param density_guess how to choose the initial density
76 : !> (CORE,RANDOM,RESTART,ATOMIC,FROZEN)
77 : !> \param eps_eigval wanted error on the eigenvalues
78 : !> \param eps_scf whanted error on the whole scf
79 : !> \param level_shift amount of level shift
80 : !> \param p_mix how to mix the new and old densities in non diss iterations
81 : !> \param eps_lumos error on the lumos calculated at the end of the scf
82 : !> \param max_iter_lumus maxumum number of iterations used to calculate
83 : !> the lumos at the end of the scf
84 : !> \param max_scf max scf iterations
85 : !> \param added_mos additional number of MOs that might be used in the SCF
86 : !> \param step_size the optimizer step size
87 : !> \param cdft_opt_control settings for optimizers that work only together with CDFT constraints
88 : !> \par History
89 : !> 09.2002 created [fawzi]
90 : !> \author Fawzi Mohamed
91 : ! **************************************************************************************************
92 : TYPE smear_type
93 : LOGICAL :: do_smear = .FALSE.
94 : LOGICAL :: common_mu = .FALSE.
95 : INTEGER :: method = -1
96 : REAL(KIND=dp) :: electronic_temperature = -1.0_dp, &
97 : fixed_mag_mom = -1.0_dp, &
98 : eps_fermi_dirac = -1.0_dp, &
99 : window_size = -1.0_dp, &
100 : smearing_width = -1.0_dp
101 : REAL(KIND=dp), DIMENSION(:), POINTER :: list => NULL()
102 : END TYPE smear_type
103 :
104 : TYPE diagonalization_type
105 : INTEGER :: method = -1
106 : REAL(KIND=dp) :: eps_jacobi = -1.0_dp
107 : REAL(KIND=dp) :: jacobi_threshold = -1.0_dp
108 : INTEGER :: max_iter = -1, nkrylov = -1, nblock_krylov = -1
109 : ! Maximum Overlap Method
110 : LOGICAL :: mom = .FALSE., mom_didguess = .FALSE.
111 : INTEGER :: mom_proj_formula = -1
112 : ! indices of de-occupied and newly occupied alpha / beta molecular orbitals
113 : INTEGER, DIMENSION(:), POINTER :: mom_deoccA => NULL(), mom_deoccB => NULL(), &
114 : mom_occA => NULL(), mom_occB => NULL()
115 : ! determines on SCF which iteration MOM will be switched on;
116 : ! since MOs from the previous iteration should be available, it might be at least
117 : ! 1 when wave-function has been read from restart file, or
118 : ! 2 when the atomic guess method has been used
119 : INTEGER :: mom_start = -1
120 : INTEGER :: mom_type = -1
121 : REAL(KIND=dp) :: eps_iter = -1.0_dp
122 : REAL(KIND=dp) :: eps_adapt = -1.0_dp
123 : TYPE(qs_ot_settings_type) :: ot_settings = qs_ot_settings_type()
124 : END TYPE diagonalization_type
125 :
126 : TYPE scf_control_type
127 : TYPE(outer_scf_control_type) :: outer_scf = outer_scf_control_type()
128 : TYPE(smear_type), POINTER :: smear => NULL()
129 : TYPE(diagonalization_type) :: diagonalization = diagonalization_type()
130 : TYPE(gce_type), POINTER :: gce => NULL()
131 : INTEGER :: density_guess = -1, mixing_method = -1
132 : REAL(KIND=dp) :: eps_eigval = -1.0_dp, eps_scf = -1.0_dp, eps_scf_hist = -1.0_dp, &
133 : level_shift = -1.0_dp, &
134 : eps_lumos = -1.0_dp, eps_diis = -1.0_dp
135 : INTEGER :: max_iter_lumos = -1, max_diis = -1, nmixing = -1
136 : INTEGER :: max_scf = -1, max_scf_hist = -1, &
137 : maxl = -1, nkind = -1
138 : LOGICAL :: do_diag_sub = .FALSE., &
139 : use_cholesky = .FALSE., use_ot = .FALSE., &
140 : use_diag = .FALSE., do_outer_scf_reortho = .FALSE., &
141 : ignore_convergence_failure = .FALSE.
142 : LOGICAL :: force_scf_calculation = .FALSE.
143 : LOGICAL :: non_selfconsistent = .FALSE.
144 : INTEGER, DIMENSION(2) :: added_mos = -1
145 : INTEGER :: roks_scheme = -1
146 : REAL(KIND=dp) :: roks_f = -1.0_dp
147 : REAL(KIND=dp), DIMENSION(0:2, 0:2, 1:2) :: roks_parameter = -1.0_dp
148 : END TYPE scf_control_type
149 :
150 : TYPE gce_type
151 : LOGICAL :: do_gce = .FALSE.
152 : REAL(KIND=dp) :: target_workfunction = 0.16_dp, &
153 : ref_esp = 0.0_dp, &
154 : mixing_coef = 0.3_dp, &
155 : prev_workfunction = -1001.0_dp, &
156 : nelec = 0.0_dp
157 : END TYPE gce_type
158 :
159 : CONTAINS
160 :
161 : ! **************************************************************************************************
162 : !> \brief allocates and initializes an scf control object with the default values
163 : !> \param scf_control the object to initialize
164 : !> \par History
165 : !> 09.2002 created [fawzi]
166 : !> - Default ROKS parameters added (05.04.06,MK)
167 : !> \author Fawzi Mohamed
168 : ! **************************************************************************************************
169 8612 : SUBROUTINE scf_c_create(scf_control)
170 :
171 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
172 :
173 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_create'
174 :
175 : INTEGER :: handle
176 :
177 8612 : CALL timeset(routineN, handle)
178 :
179 : ! Load the default values
180 :
181 8612 : IF (scf_control%non_selfconsistent) THEN
182 776 : scf_control%density_guess = no_guess
183 : ELSE
184 7836 : scf_control%density_guess = atomic_guess
185 : END IF
186 8612 : scf_control%eps_eigval = 1.0E-5_dp
187 8612 : scf_control%eps_scf = 1.0E-5_dp
188 8612 : scf_control%eps_scf_hist = 0.0_dp
189 8612 : scf_control%eps_lumos = 1.0E-5_dp
190 8612 : scf_control%max_iter_lumos = 2999
191 8612 : scf_control%eps_diis = 0.1_dp
192 8612 : scf_control%level_shift = 0.0_dp
193 8612 : scf_control%max_diis = 4
194 8612 : scf_control%max_scf = 50
195 8612 : scf_control%nmixing = 2
196 8612 : scf_control%use_cholesky = .TRUE.
197 8612 : scf_control%use_diag = .TRUE.
198 8612 : scf_control%do_diag_sub = .FALSE.
199 8612 : scf_control%use_ot = .FALSE.
200 8612 : scf_control%ignore_convergence_failure = .FALSE.
201 8612 : scf_control%force_scf_calculation = .FALSE.
202 8612 : scf_control%do_outer_scf_reortho = .TRUE.
203 : scf_control%max_diis = 4
204 : scf_control%eps_diis = 0.1_dp
205 25836 : scf_control%added_mos(:) = 0
206 8612 : scf_control%max_scf_hist = 0
207 :
208 : !Mixing
209 8612 : IF (scf_control%non_selfconsistent) THEN
210 776 : scf_control%mixing_method = no_mix
211 : ELSE
212 7836 : scf_control%mixing_method = direct_p_mix
213 : END IF
214 :
215 : ! Diagonalization
216 8612 : scf_control%diagonalization%method = 0
217 8612 : scf_control%diagonalization%eps_jacobi = 0.0_dp
218 8612 : scf_control%diagonalization%jacobi_threshold = 1.0E-7_dp
219 8612 : scf_control%diagonalization%max_iter = 0
220 8612 : scf_control%diagonalization%eps_iter = 0.0_dp
221 8612 : scf_control%diagonalization%eps_adapt = 0.0_dp
222 8612 : scf_control%diagonalization%nkrylov = 0
223 8612 : scf_control%diagonalization%nblock_krylov = 0
224 8612 : CALL qs_ot_settings_init(scf_control%diagonalization%ot_settings)
225 :
226 8612 : scf_control%diagonalization%mom = .FALSE.
227 8612 : scf_control%diagonalization%mom_didguess = .FALSE.
228 8612 : scf_control%diagonalization%mom_proj_formula = 0
229 8612 : NULLIFY (scf_control%diagonalization%mom_deoccA)
230 8612 : NULLIFY (scf_control%diagonalization%mom_deoccB)
231 8612 : NULLIFY (scf_control%diagonalization%mom_occA)
232 8612 : NULLIFY (scf_control%diagonalization%mom_occB)
233 8612 : scf_control%diagonalization%mom_start = 0
234 :
235 : ! ROKS
236 :
237 8612 : scf_control%roks_scheme = high_spin_roks
238 8612 : scf_control%roks_f = 0.5_dp
239 :
240 : ! Initialize the diagonal blocks with the default ROKS parameters
241 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
242 :
243 8612 : scf_control%roks_parameter(0, 0, 1) = 1.5_dp ! avv
244 8612 : scf_control%roks_parameter(0, 0, 2) = -0.5_dp ! bvv
245 8612 : scf_control%roks_parameter(1, 1, 1) = 0.5_dp ! aoo
246 8612 : scf_control%roks_parameter(1, 1, 2) = 0.5_dp ! boo
247 8612 : scf_control%roks_parameter(2, 2, 1) = -0.5_dp ! acc
248 8612 : scf_control%roks_parameter(2, 2, 2) = 1.5_dp ! bcc
249 :
250 : ! Initialize off-diagonal blocks (fixed)
251 :
252 8612 : scf_control%roks_parameter(0, 1, 1) = 1.0_dp ! avo
253 8612 : scf_control%roks_parameter(0, 1, 2) = 0.0_dp ! bvo
254 8612 : scf_control%roks_parameter(0, 2, 1) = 0.5_dp ! avc
255 8612 : scf_control%roks_parameter(0, 2, 2) = 0.5_dp ! bvc
256 8612 : scf_control%roks_parameter(1, 2, 1) = 0.0_dp ! aoc
257 8612 : scf_control%roks_parameter(1, 2, 2) = 1.0_dp ! boc
258 :
259 : ! Symmetry enforces
260 :
261 8612 : scf_control%roks_parameter(1, 0, 1) = scf_control%roks_parameter(0, 1, 1) ! aov
262 8612 : scf_control%roks_parameter(1, 0, 2) = scf_control%roks_parameter(0, 1, 2) ! bov
263 8612 : scf_control%roks_parameter(2, 0, 1) = scf_control%roks_parameter(0, 2, 1) ! acv
264 8612 : scf_control%roks_parameter(2, 0, 2) = scf_control%roks_parameter(0, 2, 2) ! bcv
265 8612 : scf_control%roks_parameter(2, 1, 1) = scf_control%roks_parameter(1, 2, 1) ! aco
266 8612 : scf_control%roks_parameter(2, 1, 2) = scf_control%roks_parameter(1, 2, 2) ! bco
267 :
268 : ! Outer SCF default settings
269 :
270 8612 : scf_control%outer_scf%have_scf = .FALSE.
271 8612 : scf_control%outer_scf%max_scf = 0
272 8612 : scf_control%outer_scf%eps_scf = 0.0_dp
273 8612 : scf_control%outer_scf%step_size = 0.0_dp
274 8612 : scf_control%outer_scf%type = -1
275 8612 : scf_control%outer_scf%optimizer = -1
276 8612 : scf_control%outer_scf%diis_buffer_length = -1
277 8612 : NULLIFY (scf_control%outer_scf%cdft_opt_control)
278 :
279 : ! Smearing of the MO occupations
280 :
281 8612 : NULLIFY (scf_control%smear)
282 :
283 8612 : CALL timestop(handle)
284 :
285 8612 : END SUBROUTINE scf_c_create
286 :
287 : ! **************************************************************************************************
288 : !> \brief releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
289 : !> \param scf_control the object to free
290 : !> \par History
291 : !> 09.2002 created [fawzi]
292 : !> \author Fawzi Mohamed
293 : !> \note
294 : !> at the moment does nothing
295 : ! **************************************************************************************************
296 8612 : SUBROUTINE scf_c_release(scf_control)
297 :
298 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
299 :
300 8612 : IF (ASSOCIATED(scf_control%smear%list)) THEN
301 2 : DEALLOCATE (scf_control%smear%list)
302 : END IF
303 8612 : DEALLOCATE (scf_control%smear)
304 :
305 8612 : IF (ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) &
306 70 : CALL cdft_opt_type_release(scf_control%outer_scf%cdft_opt_control)
307 :
308 8612 : IF (ASSOCIATED(scf_control%gce)) THEN
309 8612 : DEALLOCATE (scf_control%gce)
310 : END IF
311 :
312 : ! Maximum overlap method orbital indices lists
313 : ! mom_deoccA, mom_deoccB, mom_occA, mom_occB
314 : ! points to memory allocated by input file parser,
315 : ! so they do not have to be deallocated
316 :
317 8612 : END SUBROUTINE scf_c_release
318 :
319 : ! **************************************************************************************************
320 : !> \brief reads the parameters of the scf section into the given scf_control
321 : !> \param scf_control the object that wil contain the values read
322 : !> \param inp_section ...
323 : !> \par History
324 : !> 05.2001 created [Matthias]
325 : !> 09.2002 creaded separated scf_control type [fawzi]
326 : !> \author Matthias Krack
327 : ! **************************************************************************************************
328 34448 : SUBROUTINE scf_c_read_parameters(scf_control, inp_section)
329 :
330 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
331 : TYPE(section_vals_type), POINTER :: inp_section
332 :
333 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_read_parameters'
334 :
335 : INTEGER :: cholesky_flag, handle, ialgo
336 8612 : INTEGER, DIMENSION(:), POINTER :: added_mos
337 : LOGICAL :: do_mixing, explicit
338 8612 : REAL(KIND=dp), DIMENSION(:), POINTER :: roks_parameter
339 : TYPE(section_vals_type), POINTER :: gce_section, mixing_section, &
340 : outer_scf_section, scf_section, &
341 : smear_section
342 :
343 8612 : CALL timeset(routineN, handle)
344 :
345 8612 : scf_section => section_vals_get_subs_vals(inp_section, "SCF")
346 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%_SECTION_PARAMETERS_", &
347 8612 : l_val=scf_control%use_diag)
348 8612 : IF (scf_control%use_diag) THEN
349 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%_SECTION_PARAMETERS_", &
350 430 : l_val=scf_control%do_diag_sub)
351 : END IF
352 8612 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=scf_control%use_ot)
353 8612 : IF (scf_control%use_diag .AND. scf_control%use_ot) THEN
354 : ! don't allow both options to be true
355 0 : CPABORT("Don't activate OT and Diagonaliztion together")
356 8612 : ELSEIF (.NOT. (scf_control%use_diag .OR. scf_control%use_ot)) THEN
357 : ! set default to diagonalization
358 5884 : scf_control%use_diag = .TRUE.
359 : END IF
360 8612 : CALL section_vals_val_get(scf_section, "OT%ALGORITHM", i_val=ialgo)
361 8612 : scf_control%do_outer_scf_reortho = ialgo == ot_algo_taylor_or_diag
362 8612 : CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess)
363 8612 : CALL section_vals_val_get(scf_section, "eps_eigval", r_val=scf_control%eps_eigval)
364 8612 : CALL section_vals_val_get(scf_section, "cholesky", i_val=cholesky_flag)
365 8612 : IF (scf_control%use_ot) THEN
366 : ! eps_diis default is 0 for OT
367 2298 : scf_control%eps_diis = 0.0_dp
368 2298 : CALL section_vals_val_get(scf_section, "EPS_DIIS", explicit=explicit)
369 2298 : IF (explicit) THEN
370 6 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
371 : END IF
372 : ELSE
373 6314 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
374 : END IF
375 8612 : IF (cholesky_flag > 0) THEN
376 8444 : scf_control%use_cholesky = .TRUE.
377 : END IF
378 8612 : CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure)
379 8612 : CALL section_vals_val_get(scf_section, "FORCE_SCF_CALCULATION", l_val=scf_control%force_scf_calculation)
380 8612 : CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf)
381 8612 : CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift)
382 8612 : CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis)
383 8612 : CALL section_vals_val_get(scf_section, "max_scf", i_val=scf_control%max_scf)
384 :
385 : ! Diagonaliztion section
386 8612 : IF (scf_control%use_diag) THEN
387 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%ALGORITHM", &
388 6314 : i_val=scf_control%diagonalization%method)
389 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_JACOBI", &
390 6314 : r_val=scf_control%diagonalization%eps_jacobi)
391 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%JACOBI_THRESHOLD", &
392 6314 : r_val=scf_control%diagonalization%jacobi_threshold)
393 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
394 6314 : i_val=scf_control%diagonalization%max_iter)
395 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
396 6314 : r_val=scf_control%diagonalization%eps_iter)
397 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
398 6314 : r_val=scf_control%diagonalization%eps_adapt)
399 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
400 6314 : i_val=scf_control%diagonalization%nkrylov)
401 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
402 6314 : i_val=scf_control%diagonalization%nblock_krylov)
403 6314 : IF (scf_control%diagonalization%method == diag_ot) THEN
404 : ! read OT section
405 8 : CALL ot_diag_read_input(scf_control%diagonalization%ot_settings, scf_section)
406 : END IF
407 : ! read maximum overlap method's parameters
408 : CALL section_vals_val_get(scf_section, "MOM%_SECTION_PARAMETERS_", &
409 6314 : l_val=scf_control%diagonalization%MOM)
410 6314 : IF (scf_control%diagonalization%mom) THEN
411 : CALL section_vals_val_get(scf_section, "MOM%MOM_TYPE", &
412 20 : i_val=scf_control%diagonalization%mom_type)
413 :
414 : CALL section_vals_val_get(scf_section, "MOM%START_ITER", &
415 20 : i_val=scf_control%diagonalization%mom_start)
416 :
417 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_ALPHA", &
418 20 : i_vals=scf_control%diagonalization%mom_deoccA)
419 :
420 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_BETA", &
421 20 : i_vals=scf_control%diagonalization%mom_deoccB)
422 :
423 : CALL section_vals_val_get(scf_section, "MOM%OCC_ALPHA", &
424 20 : i_vals=scf_control%diagonalization%mom_occA)
425 :
426 : CALL section_vals_val_get(scf_section, "MOM%OCC_BETA", &
427 20 : i_vals=scf_control%diagonalization%mom_occB)
428 :
429 : CALL section_vals_val_get(scf_section, "MOM%PROJ_FORMULA", &
430 20 : i_val=scf_control%diagonalization%mom_proj_formula)
431 : END IF
432 : END IF
433 :
434 : ! Read ROKS parameters
435 8612 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", i_val=scf_control%roks_scheme)
436 :
437 8612 : SELECT CASE (scf_control%roks_scheme)
438 : CASE (general_roks)
439 : ! Read parameters for the general ROKS scheme
440 0 : CALL section_vals_val_get(scf_section, "ROKS_F", r_val=scf_control%roks_f)
441 : CASE (high_spin_roks)
442 : ! Read high-spin ROKS parameters for the diagonal block
443 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
444 8612 : NULLIFY (roks_parameter)
445 8612 : CALL section_vals_val_get(scf_section, "ROKS_PARAMETERS", r_vals=roks_parameter)
446 17224 : IF (ASSOCIATED(roks_parameter)) THEN
447 8612 : scf_control%roks_parameter(2, 2, 1) = roks_parameter(1) ! acc
448 8612 : scf_control%roks_parameter(2, 2, 2) = roks_parameter(2) ! bcc
449 8612 : scf_control%roks_parameter(1, 1, 1) = roks_parameter(3) ! aoo
450 8612 : scf_control%roks_parameter(1, 1, 2) = roks_parameter(4) ! boo
451 8612 : scf_control%roks_parameter(0, 0, 1) = roks_parameter(5) ! avv
452 8612 : scf_control%roks_parameter(0, 0, 2) = roks_parameter(6) ! bvv
453 : END IF
454 : END SELECT
455 :
456 : ! should be moved to printkey
457 8612 : CALL section_vals_val_get(scf_section, "eps_lumo", r_val=scf_control%eps_lumos)
458 8612 : CALL section_vals_val_get(scf_section, "max_iter_lumo", i_val=scf_control%max_iter_lumos)
459 :
460 : ! Extra MOs, e.g. for smearing
461 8612 : CALL section_vals_val_get(scf_section, "added_mos", i_vals=added_mos)
462 8612 : CPASSERT(ASSOCIATED(added_mos))
463 8612 : IF (SIZE(added_mos) > 0) THEN
464 8612 : scf_control%added_mos(1) = added_mos(1)
465 8612 : IF (SIZE(added_mos) > 1) THEN
466 998 : scf_control%added_mos(2) = added_mos(2)
467 : END IF
468 : END IF
469 :
470 8612 : CALL section_vals_val_get(scf_section, "max_scf_history", i_val=scf_control%max_scf_hist)
471 8612 : CALL section_vals_val_get(scf_section, "eps_scf_history", r_val=scf_control%eps_scf_hist)
472 :
473 8612 : IF (scf_control%level_shift /= 0.0_dp) scf_control%use_cholesky = .FALSE.
474 :
475 : ! Outer SCF subsection
476 8612 : outer_scf_section => section_vals_get_subs_vals(scf_section, "OUTER_SCF")
477 8612 : CALL outer_scf_read_parameters(scf_control%outer_scf, outer_scf_section)
478 :
479 8612 : smear_section => section_vals_get_subs_vals(scf_section, "SMEAR")
480 8612 : CALL init_smear(scf_control%smear)
481 8612 : CALL read_smear_section(scf_control%smear, smear_section)
482 :
483 : do_mixing = .FALSE.
484 8612 : mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
485 : CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
486 8612 : l_val=do_mixing)
487 8612 : IF (do_mixing) THEN
488 : CALL section_vals_val_get(mixing_section, "METHOD", &
489 8612 : i_val=scf_control%mixing_method)
490 8612 : CALL section_vals_val_get(mixing_section, "NMIXING", i_val=scf_control%nmixing)
491 : END IF ! do mixing
492 :
493 8612 : gce_section => section_vals_get_subs_vals(scf_section, "GCE")
494 8612 : CALL init_gce(scf_control%gce)
495 8612 : CALL read_gce_section(scf_control%gce, gce_section)
496 :
497 8612 : CALL timestop(handle)
498 :
499 8612 : END SUBROUTINE scf_c_read_parameters
500 :
501 : ! **************************************************************************************************
502 : !> \brief ...
503 : !> \param smear ...
504 : ! **************************************************************************************************
505 8612 : SUBROUTINE init_smear(smear)
506 : TYPE(smear_type), POINTER :: smear
507 :
508 8612 : CPASSERT(.NOT. ASSOCIATED(smear))
509 8612 : ALLOCATE (smear)
510 : smear%do_smear = .FALSE.
511 8612 : smear%method = smear_energy_window
512 8612 : smear%electronic_temperature = 0.0_dp
513 8612 : smear%eps_fermi_dirac = 1.0E-5_dp
514 8612 : smear%fixed_mag_mom = -100.0_dp
515 8612 : smear%window_size = 0.0_dp
516 8612 : smear%smearing_width = 0.0_dp
517 : NULLIFY (smear%list)
518 8612 : END SUBROUTINE init_smear
519 :
520 : ! **************************************************************************************************
521 : !> \brief ...
522 : !> \param smear ...
523 : !> \param smear_section ...
524 : ! **************************************************************************************************
525 8612 : SUBROUTINE read_smear_section(smear, smear_section)
526 : TYPE(smear_type), POINTER :: smear
527 : TYPE(section_vals_type), POINTER :: smear_section
528 :
529 8612 : REAL(KIND=dp), DIMENSION(:), POINTER :: r_vals
530 :
531 8612 : NULLIFY (r_vals)
532 :
533 : CALL section_vals_val_get(smear_section, "_SECTION_PARAMETERS_", &
534 8612 : l_val=smear%do_smear)
535 8612 : IF (smear%do_smear) THEN
536 : CALL section_vals_val_get(smear_section, "METHOD", &
537 988 : i_val=smear%method)
538 : CALL section_vals_val_get(smear_section, "ELECTRONIC_TEMPERATURE", &
539 988 : r_val=smear%electronic_temperature)
540 : CALL section_vals_val_get(smear_section, "EPS_FERMI_DIRAC", &
541 988 : r_val=smear%eps_fermi_dirac)
542 : CALL section_vals_val_get(smear_section, "WINDOW_SIZE", &
543 988 : r_val=smear%window_size)
544 : IF (smear%method == smear_gaussian .OR. &
545 988 : smear%method == smear_mp .OR. &
546 : smear%method == smear_mv) THEN
547 : CALL section_vals_val_get(smear_section, "SIGMA", &
548 70 : r_val=smear%smearing_width)
549 : END IF
550 988 : IF (smear%method == smear_list) THEN
551 : CALL section_vals_val_get(smear_section, "LIST", &
552 2 : r_vals=r_vals)
553 2 : CPASSERT(ASSOCIATED(r_vals))
554 6 : ALLOCATE (smear%list(SIZE(r_vals)))
555 28 : smear%list = r_vals
556 : END IF
557 : CALL section_vals_val_get(smear_section, "FIXED_MAGNETIC_MOMENT", &
558 988 : r_val=smear%fixed_mag_mom)
559 : END IF ! do smear
560 8612 : END SUBROUTINE read_smear_section
561 :
562 : ! **************************************************************************************************
563 : !> \brief ...
564 : !> \param gce ...
565 : ! **************************************************************************************************
566 8612 : SUBROUTINE init_gce(gce)
567 : TYPE(gce_type), POINTER :: gce
568 :
569 8612 : CPASSERT(.NOT. ASSOCIATED(gce))
570 8612 : ALLOCATE (gce)
571 : gce%do_gce = .FALSE.
572 : gce%target_workfunction = 0.16_dp
573 : gce%prev_workfunction = -1001.0_dp
574 : gce%ref_esp = 0.0_dp
575 : gce%mixing_coef = 0.3_dp
576 8612 : END SUBROUTINE init_gce
577 :
578 : ! **************************************************************************************************
579 : !> \brief ...
580 : !> \param gce ...
581 : !> \param gce_section ...
582 : ! **************************************************************************************************
583 8612 : SUBROUTINE read_gce_section(gce, gce_section)
584 : TYPE(gce_type), POINTER :: gce
585 : TYPE(section_vals_type), POINTER :: gce_section
586 :
587 : CALL section_vals_val_get(gce_section, "_SECTION_PARAMETERS_", &
588 8612 : l_val=gce%do_gce)
589 8612 : IF (gce%do_gce) THEN
590 : CALL section_vals_val_get(gce_section, "TARGET_WORKFUNCTION", &
591 2 : r_val=gce%target_workfunction)
592 : CALL section_vals_val_get(gce_section, "MIXING_COEF", &
593 2 : r_val=gce%mixing_coef)
594 : END IF ! do gce
595 8612 : END SUBROUTINE read_gce_section
596 :
597 : ! **************************************************************************************************
598 : !> \brief writes out the scf parameters
599 : !> \param scf_control the object you want to print
600 : !> \param dft_section ...
601 : !> \par History
602 : !> 05.2001 created [Matthias]
603 : !> 09.2002 created separated scf_control type [fawzi]
604 : !> \author Matthias Krack
605 : ! **************************************************************************************************
606 8104 : SUBROUTINE scf_c_write_parameters(scf_control, dft_section)
607 :
608 : TYPE(scf_control_type), INTENT(IN) :: scf_control
609 : TYPE(section_vals_type), POINTER :: dft_section
610 :
611 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_write_parameters'
612 :
613 : INTEGER :: handle, output_unit, roks_scheme
614 : LOGICAL :: roks
615 : REAL(KIND=dp) :: elec_temp
616 : TYPE(cp_logger_type), POINTER :: logger
617 : TYPE(enumeration_type), POINTER :: enum
618 : TYPE(keyword_type), POINTER :: keyword
619 : TYPE(section_type), POINTER :: section
620 : TYPE(section_vals_type), POINTER :: scf_section
621 :
622 8104 : CALL timeset(routineN, handle)
623 :
624 8104 : NULLIFY (logger)
625 8104 : logger => cp_get_default_logger()
626 :
627 8104 : NULLIFY (scf_section)
628 8104 : NULLIFY (section)
629 :
630 8104 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
631 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
632 8104 : extension=".scfLog")
633 :
634 8104 : IF (output_unit > 0) THEN
635 :
636 4071 : IF (scf_control%max_scf > 0) THEN
637 :
638 3750 : CALL create_scf_section(section)
639 :
640 3750 : keyword => section_get_keyword(section, "SCF_GUESS")
641 3750 : CALL keyword_get(keyword, enum=enum)
642 :
643 3750 : IF (.NOT. scf_control%non_selfconsistent .OR. scf_control%force_scf_calculation) THEN
644 : WRITE (UNIT=output_unit, &
645 : FMT="(/,/,T2,A,T25,A,T51,A30,/,T25,56('-'),3(/,T25,A,T76,I5),/, "// &
646 : "T25,56('-'),4(/,T25,A,T72,ES9.2),/,T25,56('-'), "// &
647 : "1(/,T25,A,T71,F10.6))") &
648 3367 : "SCF PARAMETERS", &
649 3367 : "Density guess: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%density_guess))), &
650 3367 : "max_scf: ", scf_control%max_scf, &
651 3367 : "max_scf_history: ", scf_control%max_scf_hist, &
652 3367 : "max_diis: ", scf_control%max_diis, &
653 3367 : "eps_scf: ", scf_control%eps_scf, &
654 3367 : "eps_scf_history: ", scf_control%eps_scf_hist, &
655 3367 : "eps_diis: ", scf_control%eps_diis, &
656 3367 : "eps_eigval: ", scf_control%eps_eigval, &
657 6734 : "level_shift [a.u.]:", scf_control%level_shift
658 : END IF
659 :
660 11250 : IF (SUM(ABS(scf_control%added_mos)) > 0) THEN
661 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
662 714 : "added MOs ", scf_control%added_mos
663 : END IF
664 :
665 3750 : IF (scf_control%diagonalization%mom) THEN
666 : ! TODO extend the output with further parameters
667 10 : WRITE (UNIT=output_unit, FMT="(T25,A)") "MOM enabled"
668 : END IF
669 :
670 3750 : IF (scf_control%mixing_method > 0 .AND. .NOT. scf_control%use_ot .AND. &
671 : .NOT. scf_control%non_selfconsistent) THEN
672 2200 : keyword => section_get_keyword(section, "MIXING%METHOD")
673 2200 : CALL keyword_get(keyword, enum=enum)
674 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
675 2200 : REPEAT("-", 56), &
676 4400 : "Mixing method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%mixing_method)))
677 2200 : IF (scf_control%mixing_method > 1) THEN
678 192 : WRITE (UNIT=output_unit, FMT="(T47,A34)") "charge density mixing in g-space"
679 : END IF
680 : END IF
681 3750 : IF (scf_control%smear%do_smear) THEN
682 536 : keyword => section_get_keyword(section, "SMEAR%METHOD")
683 536 : CALL keyword_get(keyword, enum=enum)
684 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
685 536 : REPEAT("-", 56), &
686 1072 : "Smear method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%smear%method)))
687 1031 : SELECT CASE (scf_control%smear%method)
688 : CASE (smear_fermi_dirac)
689 : elec_temp = cp_unit_from_cp2k(scf_control%smear%electronic_temperature, &
690 495 : "K")
691 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
692 495 : "Electronic temperature [K]:", elec_temp
693 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
694 495 : "Electronic temperature [a.u.]:", scf_control%smear%electronic_temperature, &
695 990 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
696 495 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
697 89 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
698 : CASE (smear_gaussian, smear_mp, smear_mv)
699 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
700 34 : "Smearing width (sigma) [a.u.]:", scf_control%smear%smearing_width, &
701 68 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
702 34 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) &
703 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
704 0 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
705 : CASE (smear_energy_window)
706 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
707 536 : "Smear window [a.u.]: ", scf_control%smear%window_size
708 : END SELECT
709 : END IF
710 :
711 3750 : IF (scf_control%gce%do_gce) THEN
712 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T61,F20.1)") &
713 1 : REPEAT("-", 56), &
714 2 : "Target workfunction [eV]:", scf_control%gce%target_workfunction
715 1 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") "Mixing coefficient:", scf_control%gce%mixing_coef
716 1 : WRITE (UNIT=output_unit, FMT="(T25,A)") "Grand canonical SCF is activated."
717 : END IF
718 :
719 3750 : CALL section_vals_val_get(dft_section, "ROKS", l_val=roks)
720 3750 : IF (roks .AND. (.NOT. scf_control%use_ot)) THEN
721 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", &
722 22 : i_val=roks_scheme)
723 22 : keyword => section_get_keyword(section, "ROKS_SCHEME")
724 22 : CALL keyword_get(keyword, enum=enum)
725 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
726 22 : REPEAT("-", 56), &
727 44 : "ROKS scheme:", ADJUSTR(TRIM(enum_i2c(enum, roks_scheme)))
728 0 : SELECT CASE (roks_scheme)
729 : CASE (general_roks)
730 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
731 0 : "ROKS parameter f:", scf_control%roks_f
732 : CASE (high_spin_roks)
733 : WRITE (UNIT=output_unit, &
734 : FMT="(T25,A,6(/,T25,A,T71,F10.6))") &
735 22 : "ROKS parameters: a)lpha, b)eta; c)losed, o)pen, v)irtual", &
736 22 : "acc", scf_control%roks_parameter(2, 2, 1), &
737 22 : "bcc", scf_control%roks_parameter(2, 2, 2), &
738 22 : "aoo", scf_control%roks_parameter(1, 1, 1), &
739 22 : "boo", scf_control%roks_parameter(1, 1, 2), &
740 22 : "avv", scf_control%roks_parameter(0, 0, 1), &
741 44 : "bvv", scf_control%roks_parameter(0, 0, 2)
742 : END SELECT
743 : END IF
744 3750 : CALL section_release(section)
745 :
746 3750 : IF (scf_control%outer_scf%have_scf) THEN
747 779 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "Outer loop SCF in use "
748 1553 : SELECT CASE (scf_control%outer_scf%type)
749 : CASE (outer_scf_none)
750 774 : WRITE (output_unit, '(T25,A)') "No variables optimised in outer loop"
751 : CASE (outer_scf_ddapc_constraint)
752 5 : WRITE (output_unit, '(T25,A)') "DDAPC constraint enforced"
753 : CASE (outer_scf_s2_constraint)
754 0 : WRITE (output_unit, '(T25,A)') "S2 constraint enforced"
755 : CASE (outer_scf_basis_center_opt)
756 0 : WRITE (output_unit, '(T25,A)') "Floating basis function optimization enforced"
757 : CASE (outer_scf_cdft_constraint)
758 0 : CPABORT("CDFT constraints must be defined in QS&CDFT")
759 : CASE DEFAULT
760 779 : CPABORT("Unknown outer SCF type")
761 : END SELECT
762 779 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "eps_scf", scf_control%outer_scf%eps_scf
763 779 : WRITE (output_unit, '(T25,A,T72,I9)') "max_scf", scf_control%outer_scf%max_scf
764 1553 : SELECT CASE (scf_control%outer_scf%optimizer)
765 : CASE (outer_scf_optimizer_none)
766 774 : WRITE (output_unit, '(T25,A)') "No outer loop optimization"
767 : CASE (outer_scf_optimizer_sd)
768 2 : WRITE (output_unit, '(T25,A)') "Steepest descent optimization"
769 : CASE (outer_scf_optimizer_bisect)
770 1 : WRITE (output_unit, '(T25,A)') "Gradient bisection"
771 1 : WRITE (output_unit, '(T25,A,T72,I9)') "bisect_trust_count", scf_control%outer_scf%bisect_trust_count
772 : CASE (outer_scf_optimizer_diis)
773 2 : WRITE (output_unit, '(T25,A)') "DIIS optimization"
774 2 : WRITE (output_unit, '(T25,A,T72,I9)') "DIIS buffer length", &
775 4 : scf_control%outer_scf%diis_buffer_length
776 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
777 : outer_scf_optimizer_newton_ls)
778 0 : CPABORT("Selected optimizer only compatible with CDFT")
779 : CASE (outer_scf_optimizer_secant)
780 0 : WRITE (output_unit, '(T25,A)') "Optimization with the secant method"
781 : CASE DEFAULT
782 779 : CPABORT("Unknown outer SCF optimizer")
783 : END SELECT
784 779 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "step_size", scf_control%outer_scf%step_size
785 : ELSE
786 2971 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "No outer SCF"
787 : END IF
788 :
789 : END IF ! max_scf > 0
790 :
791 : END IF ! output_unit > 0
792 :
793 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
794 8104 : "PRINT%PROGRAM_RUN_INFO")
795 :
796 8104 : CALL timestop(handle)
797 :
798 8104 : END SUBROUTINE scf_c_write_parameters
799 :
800 : ! **************************************************************************************************
801 :
802 : ! **************************************************************************************************
803 : !> \brief ...
804 : !> \param settings ...
805 : !> \param scf_section ...
806 : ! **************************************************************************************************
807 16 : SUBROUTINE ot_diag_read_input(settings, scf_section)
808 : TYPE(qs_ot_settings_type) :: settings
809 : TYPE(section_vals_type), POINTER :: scf_section
810 :
811 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_diag_read_input'
812 :
813 : INTEGER :: handle, output_unit
814 : LOGICAL :: explicit
815 : TYPE(cp_logger_type), POINTER :: logger
816 : TYPE(section_vals_type), POINTER :: ot_section
817 :
818 8 : CALL timeset(routineN, handle)
819 :
820 8 : logger => cp_get_default_logger()
821 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
822 8 : extension=".log")
823 :
824 : ! decide default settings
825 8 : CALL qs_ot_settings_init(settings)
826 :
827 : ! use ot input new style
828 8 : ot_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%OT")
829 8 : CALL section_vals_get(ot_section, explicit=explicit)
830 :
831 8 : CALL ot_readwrite_input(settings, ot_section, output_unit)
832 :
833 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
834 8 : "PRINT%PROGRAM_RUN_INFO")
835 :
836 8 : CALL timestop(handle)
837 :
838 8 : END SUBROUTINE ot_diag_read_input
839 :
840 : ! **************************************************************************************************
841 :
842 0 : END MODULE scf_control_types
|
