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 : END TYPE gce_type
157 :
158 : CONTAINS
159 :
160 : ! **************************************************************************************************
161 : !> \brief allocates and initializes an scf control object with the default values
162 : !> \param scf_control the object to initialize
163 : !> \par History
164 : !> 09.2002 created [fawzi]
165 : !> - Default ROKS parameters added (05.04.06,MK)
166 : !> \author Fawzi Mohamed
167 : ! **************************************************************************************************
168 8472 : SUBROUTINE scf_c_create(scf_control)
169 :
170 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
171 :
172 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_create'
173 :
174 : INTEGER :: handle
175 :
176 8472 : CALL timeset(routineN, handle)
177 :
178 : ! Load the default values
179 :
180 8472 : IF (scf_control%non_selfconsistent) THEN
181 776 : scf_control%density_guess = no_guess
182 : ELSE
183 7696 : scf_control%density_guess = atomic_guess
184 : END IF
185 8472 : scf_control%eps_eigval = 1.0E-5_dp
186 8472 : scf_control%eps_scf = 1.0E-5_dp
187 8472 : scf_control%eps_scf_hist = 0.0_dp
188 8472 : scf_control%eps_lumos = 1.0E-5_dp
189 8472 : scf_control%max_iter_lumos = 2999
190 8472 : scf_control%eps_diis = 0.1_dp
191 8472 : scf_control%level_shift = 0.0_dp
192 8472 : scf_control%max_diis = 4
193 8472 : scf_control%max_scf = 50
194 8472 : scf_control%nmixing = 2
195 8472 : scf_control%use_cholesky = .TRUE.
196 8472 : scf_control%use_diag = .TRUE.
197 8472 : scf_control%do_diag_sub = .FALSE.
198 8472 : scf_control%use_ot = .FALSE.
199 8472 : scf_control%ignore_convergence_failure = .FALSE.
200 8472 : scf_control%force_scf_calculation = .FALSE.
201 8472 : scf_control%do_outer_scf_reortho = .TRUE.
202 : scf_control%max_diis = 4
203 : scf_control%eps_diis = 0.1_dp
204 25416 : scf_control%added_mos(:) = 0
205 8472 : scf_control%max_scf_hist = 0
206 :
207 : !Mixing
208 8472 : IF (scf_control%non_selfconsistent) THEN
209 776 : scf_control%mixing_method = no_mix
210 : ELSE
211 7696 : scf_control%mixing_method = direct_p_mix
212 : END IF
213 :
214 : ! Diagonalization
215 8472 : scf_control%diagonalization%method = 0
216 8472 : scf_control%diagonalization%eps_jacobi = 0.0_dp
217 8472 : scf_control%diagonalization%jacobi_threshold = 1.0E-7_dp
218 8472 : scf_control%diagonalization%max_iter = 0
219 8472 : scf_control%diagonalization%eps_iter = 0.0_dp
220 8472 : scf_control%diagonalization%eps_adapt = 0.0_dp
221 8472 : scf_control%diagonalization%nkrylov = 0
222 8472 : scf_control%diagonalization%nblock_krylov = 0
223 8472 : CALL qs_ot_settings_init(scf_control%diagonalization%ot_settings)
224 :
225 8472 : scf_control%diagonalization%mom = .FALSE.
226 8472 : scf_control%diagonalization%mom_didguess = .FALSE.
227 8472 : scf_control%diagonalization%mom_proj_formula = 0
228 8472 : NULLIFY (scf_control%diagonalization%mom_deoccA)
229 8472 : NULLIFY (scf_control%diagonalization%mom_deoccB)
230 8472 : NULLIFY (scf_control%diagonalization%mom_occA)
231 8472 : NULLIFY (scf_control%diagonalization%mom_occB)
232 8472 : scf_control%diagonalization%mom_start = 0
233 :
234 : ! ROKS
235 :
236 8472 : scf_control%roks_scheme = high_spin_roks
237 8472 : scf_control%roks_f = 0.5_dp
238 :
239 : ! Initialize the diagonal blocks with the default ROKS parameters
240 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
241 :
242 8472 : scf_control%roks_parameter(0, 0, 1) = 1.5_dp ! avv
243 8472 : scf_control%roks_parameter(0, 0, 2) = -0.5_dp ! bvv
244 8472 : scf_control%roks_parameter(1, 1, 1) = 0.5_dp ! aoo
245 8472 : scf_control%roks_parameter(1, 1, 2) = 0.5_dp ! boo
246 8472 : scf_control%roks_parameter(2, 2, 1) = -0.5_dp ! acc
247 8472 : scf_control%roks_parameter(2, 2, 2) = 1.5_dp ! bcc
248 :
249 : ! Initialize off-diagonal blocks (fixed)
250 :
251 8472 : scf_control%roks_parameter(0, 1, 1) = 1.0_dp ! avo
252 8472 : scf_control%roks_parameter(0, 1, 2) = 0.0_dp ! bvo
253 8472 : scf_control%roks_parameter(0, 2, 1) = 0.5_dp ! avc
254 8472 : scf_control%roks_parameter(0, 2, 2) = 0.5_dp ! bvc
255 8472 : scf_control%roks_parameter(1, 2, 1) = 0.0_dp ! aoc
256 8472 : scf_control%roks_parameter(1, 2, 2) = 1.0_dp ! boc
257 :
258 : ! Symmetry enforces
259 :
260 8472 : scf_control%roks_parameter(1, 0, 1) = scf_control%roks_parameter(0, 1, 1) ! aov
261 8472 : scf_control%roks_parameter(1, 0, 2) = scf_control%roks_parameter(0, 1, 2) ! bov
262 8472 : scf_control%roks_parameter(2, 0, 1) = scf_control%roks_parameter(0, 2, 1) ! acv
263 8472 : scf_control%roks_parameter(2, 0, 2) = scf_control%roks_parameter(0, 2, 2) ! bcv
264 8472 : scf_control%roks_parameter(2, 1, 1) = scf_control%roks_parameter(1, 2, 1) ! aco
265 8472 : scf_control%roks_parameter(2, 1, 2) = scf_control%roks_parameter(1, 2, 2) ! bco
266 :
267 : ! Outer SCF default settings
268 :
269 8472 : scf_control%outer_scf%have_scf = .FALSE.
270 8472 : scf_control%outer_scf%max_scf = 0
271 8472 : scf_control%outer_scf%eps_scf = 0.0_dp
272 8472 : scf_control%outer_scf%step_size = 0.0_dp
273 8472 : scf_control%outer_scf%type = -1
274 8472 : scf_control%outer_scf%optimizer = -1
275 8472 : scf_control%outer_scf%diis_buffer_length = -1
276 8472 : NULLIFY (scf_control%outer_scf%cdft_opt_control)
277 :
278 : ! Smearing of the MO occupations
279 :
280 8472 : NULLIFY (scf_control%smear)
281 :
282 8472 : CALL timestop(handle)
283 :
284 8472 : END SUBROUTINE scf_c_create
285 :
286 : ! **************************************************************************************************
287 : !> \brief releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
288 : !> \param scf_control the object to free
289 : !> \par History
290 : !> 09.2002 created [fawzi]
291 : !> \author Fawzi Mohamed
292 : !> \note
293 : !> at the moment does nothing
294 : ! **************************************************************************************************
295 8472 : SUBROUTINE scf_c_release(scf_control)
296 :
297 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
298 :
299 8472 : IF (ASSOCIATED(scf_control%smear%list)) THEN
300 2 : DEALLOCATE (scf_control%smear%list)
301 : END IF
302 8472 : DEALLOCATE (scf_control%smear)
303 :
304 8472 : IF (ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) &
305 70 : CALL cdft_opt_type_release(scf_control%outer_scf%cdft_opt_control)
306 :
307 8472 : IF (ASSOCIATED(scf_control%gce)) THEN
308 8472 : DEALLOCATE (scf_control%gce)
309 : END IF
310 :
311 : ! Maximum overlap method orbital indices lists
312 : ! mom_deoccA, mom_deoccB, mom_occA, mom_occB
313 : ! points to memory allocated by input file parser,
314 : ! so they do not have to be deallocated
315 :
316 8472 : END SUBROUTINE scf_c_release
317 :
318 : ! **************************************************************************************************
319 : !> \brief reads the parameters of the scf section into the given scf_control
320 : !> \param scf_control the object that wil contain the values read
321 : !> \param inp_section ...
322 : !> \par History
323 : !> 05.2001 created [Matthias]
324 : !> 09.2002 creaded separated scf_control type [fawzi]
325 : !> \author Matthias Krack
326 : ! **************************************************************************************************
327 33888 : SUBROUTINE scf_c_read_parameters(scf_control, inp_section)
328 :
329 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
330 : TYPE(section_vals_type), POINTER :: inp_section
331 :
332 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_read_parameters'
333 :
334 : INTEGER :: cholesky_flag, handle, ialgo
335 8472 : INTEGER, DIMENSION(:), POINTER :: added_mos
336 : LOGICAL :: do_mixing, explicit
337 8472 : REAL(KIND=dp), DIMENSION(:), POINTER :: roks_parameter
338 : TYPE(section_vals_type), POINTER :: gce_section, mixing_section, &
339 : outer_scf_section, scf_section, &
340 : smear_section
341 :
342 8472 : CALL timeset(routineN, handle)
343 :
344 8472 : scf_section => section_vals_get_subs_vals(inp_section, "SCF")
345 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%_SECTION_PARAMETERS_", &
346 8472 : l_val=scf_control%use_diag)
347 8472 : IF (scf_control%use_diag) THEN
348 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%_SECTION_PARAMETERS_", &
349 364 : l_val=scf_control%do_diag_sub)
350 : END IF
351 8472 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=scf_control%use_ot)
352 8472 : IF (scf_control%use_diag .AND. scf_control%use_ot) THEN
353 : ! don't allow both options to be true
354 0 : CPABORT("Don't activate OT and Diagonaliztion together")
355 8472 : ELSEIF (.NOT. (scf_control%use_diag .OR. scf_control%use_ot)) THEN
356 : ! set default to diagonalization
357 5860 : scf_control%use_diag = .TRUE.
358 : END IF
359 8472 : CALL section_vals_val_get(scf_section, "OT%ALGORITHM", i_val=ialgo)
360 8472 : scf_control%do_outer_scf_reortho = ialgo == ot_algo_taylor_or_diag
361 8472 : CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess)
362 8472 : CALL section_vals_val_get(scf_section, "eps_eigval", r_val=scf_control%eps_eigval)
363 8472 : CALL section_vals_val_get(scf_section, "cholesky", i_val=cholesky_flag)
364 8472 : IF (scf_control%use_ot) THEN
365 : ! eps_diis default is 0 for OT
366 2248 : scf_control%eps_diis = 0.0_dp
367 2248 : CALL section_vals_val_get(scf_section, "EPS_DIIS", explicit=explicit)
368 2248 : IF (explicit) THEN
369 6 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
370 : END IF
371 : ELSE
372 6224 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
373 : END IF
374 8472 : IF (cholesky_flag > 0) THEN
375 8304 : scf_control%use_cholesky = .TRUE.
376 : END IF
377 8472 : CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure)
378 8472 : CALL section_vals_val_get(scf_section, "FORCE_SCF_CALCULATION", l_val=scf_control%force_scf_calculation)
379 8472 : CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf)
380 8472 : CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift)
381 8472 : CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis)
382 8472 : CALL section_vals_val_get(scf_section, "max_scf", i_val=scf_control%max_scf)
383 :
384 : ! Diagonaliztion section
385 8472 : IF (scf_control%use_diag) THEN
386 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%ALGORITHM", &
387 6224 : i_val=scf_control%diagonalization%method)
388 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_JACOBI", &
389 6224 : r_val=scf_control%diagonalization%eps_jacobi)
390 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%JACOBI_THRESHOLD", &
391 6224 : r_val=scf_control%diagonalization%jacobi_threshold)
392 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
393 6224 : i_val=scf_control%diagonalization%max_iter)
394 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
395 6224 : r_val=scf_control%diagonalization%eps_iter)
396 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
397 6224 : r_val=scf_control%diagonalization%eps_adapt)
398 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
399 6224 : i_val=scf_control%diagonalization%nkrylov)
400 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
401 6224 : i_val=scf_control%diagonalization%nblock_krylov)
402 6224 : IF (scf_control%diagonalization%method == diag_ot) THEN
403 : ! read OT section
404 8 : CALL ot_diag_read_input(scf_control%diagonalization%ot_settings, scf_section)
405 : END IF
406 : ! read maximum overlap method's parameters
407 : CALL section_vals_val_get(scf_section, "MOM%_SECTION_PARAMETERS_", &
408 6224 : l_val=scf_control%diagonalization%MOM)
409 6224 : IF (scf_control%diagonalization%mom) THEN
410 : CALL section_vals_val_get(scf_section, "MOM%MOM_TYPE", &
411 20 : i_val=scf_control%diagonalization%mom_type)
412 :
413 : CALL section_vals_val_get(scf_section, "MOM%START_ITER", &
414 20 : i_val=scf_control%diagonalization%mom_start)
415 :
416 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_ALPHA", &
417 20 : i_vals=scf_control%diagonalization%mom_deoccA)
418 :
419 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_BETA", &
420 20 : i_vals=scf_control%diagonalization%mom_deoccB)
421 :
422 : CALL section_vals_val_get(scf_section, "MOM%OCC_ALPHA", &
423 20 : i_vals=scf_control%diagonalization%mom_occA)
424 :
425 : CALL section_vals_val_get(scf_section, "MOM%OCC_BETA", &
426 20 : i_vals=scf_control%diagonalization%mom_occB)
427 :
428 : CALL section_vals_val_get(scf_section, "MOM%PROJ_FORMULA", &
429 20 : i_val=scf_control%diagonalization%mom_proj_formula)
430 : END IF
431 : END IF
432 :
433 : ! Read ROKS parameters
434 8472 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", i_val=scf_control%roks_scheme)
435 :
436 8472 : SELECT CASE (scf_control%roks_scheme)
437 : CASE (general_roks)
438 : ! Read parameters for the general ROKS scheme
439 0 : CALL section_vals_val_get(scf_section, "ROKS_F", r_val=scf_control%roks_f)
440 : CASE (high_spin_roks)
441 : ! Read high-spin ROKS parameters for the diagonal block
442 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
443 8472 : NULLIFY (roks_parameter)
444 8472 : CALL section_vals_val_get(scf_section, "ROKS_PARAMETERS", r_vals=roks_parameter)
445 16944 : IF (ASSOCIATED(roks_parameter)) THEN
446 8472 : scf_control%roks_parameter(2, 2, 1) = roks_parameter(1) ! acc
447 8472 : scf_control%roks_parameter(2, 2, 2) = roks_parameter(2) ! bcc
448 8472 : scf_control%roks_parameter(1, 1, 1) = roks_parameter(3) ! aoo
449 8472 : scf_control%roks_parameter(1, 1, 2) = roks_parameter(4) ! boo
450 8472 : scf_control%roks_parameter(0, 0, 1) = roks_parameter(5) ! avv
451 8472 : scf_control%roks_parameter(0, 0, 2) = roks_parameter(6) ! bvv
452 : END IF
453 : END SELECT
454 :
455 : ! should be moved to printkey
456 8472 : CALL section_vals_val_get(scf_section, "eps_lumo", r_val=scf_control%eps_lumos)
457 8472 : CALL section_vals_val_get(scf_section, "max_iter_lumo", i_val=scf_control%max_iter_lumos)
458 :
459 : ! Extra MOs, e.g. for smearing
460 8472 : CALL section_vals_val_get(scf_section, "added_mos", i_vals=added_mos)
461 8472 : CPASSERT(ASSOCIATED(added_mos))
462 8472 : IF (SIZE(added_mos) > 0) THEN
463 8472 : scf_control%added_mos(1) = added_mos(1)
464 8472 : IF (SIZE(added_mos) > 1) THEN
465 994 : scf_control%added_mos(2) = added_mos(2)
466 : END IF
467 : END IF
468 :
469 8472 : CALL section_vals_val_get(scf_section, "max_scf_history", i_val=scf_control%max_scf_hist)
470 8472 : CALL section_vals_val_get(scf_section, "eps_scf_history", r_val=scf_control%eps_scf_hist)
471 :
472 8472 : IF (scf_control%level_shift /= 0.0_dp) scf_control%use_cholesky = .FALSE.
473 :
474 : ! Outer SCF subsection
475 8472 : outer_scf_section => section_vals_get_subs_vals(scf_section, "OUTER_SCF")
476 8472 : CALL outer_scf_read_parameters(scf_control%outer_scf, outer_scf_section)
477 :
478 8472 : smear_section => section_vals_get_subs_vals(scf_section, "SMEAR")
479 8472 : CALL init_smear(scf_control%smear)
480 8472 : CALL read_smear_section(scf_control%smear, smear_section)
481 :
482 : do_mixing = .FALSE.
483 8472 : mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
484 : CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
485 8472 : l_val=do_mixing)
486 8472 : IF (do_mixing) THEN
487 : CALL section_vals_val_get(mixing_section, "METHOD", &
488 8472 : i_val=scf_control%mixing_method)
489 8472 : CALL section_vals_val_get(mixing_section, "NMIXING", i_val=scf_control%nmixing)
490 : END IF ! do mixing
491 :
492 8472 : gce_section => section_vals_get_subs_vals(scf_section, "GCE")
493 8472 : CALL init_gce(scf_control%gce)
494 8472 : CALL read_gce_section(scf_control%gce, gce_section)
495 :
496 8472 : CALL timestop(handle)
497 :
498 8472 : END SUBROUTINE scf_c_read_parameters
499 :
500 : ! **************************************************************************************************
501 : !> \brief ...
502 : !> \param smear ...
503 : ! **************************************************************************************************
504 8472 : SUBROUTINE init_smear(smear)
505 : TYPE(smear_type), POINTER :: smear
506 :
507 8472 : CPASSERT(.NOT. ASSOCIATED(smear))
508 8472 : ALLOCATE (smear)
509 : smear%do_smear = .FALSE.
510 8472 : smear%method = smear_energy_window
511 8472 : smear%electronic_temperature = 0.0_dp
512 8472 : smear%eps_fermi_dirac = 1.0E-5_dp
513 8472 : smear%fixed_mag_mom = -100.0_dp
514 8472 : smear%window_size = 0.0_dp
515 8472 : smear%smearing_width = 0.0_dp
516 : NULLIFY (smear%list)
517 8472 : END SUBROUTINE init_smear
518 :
519 : ! **************************************************************************************************
520 : !> \brief ...
521 : !> \param smear ...
522 : !> \param smear_section ...
523 : ! **************************************************************************************************
524 8472 : SUBROUTINE read_smear_section(smear, smear_section)
525 : TYPE(smear_type), POINTER :: smear
526 : TYPE(section_vals_type), POINTER :: smear_section
527 :
528 8472 : REAL(KIND=dp), DIMENSION(:), POINTER :: r_vals
529 :
530 8472 : NULLIFY (r_vals)
531 :
532 : CALL section_vals_val_get(smear_section, "_SECTION_PARAMETERS_", &
533 8472 : l_val=smear%do_smear)
534 8472 : IF (smear%do_smear) THEN
535 : CALL section_vals_val_get(smear_section, "METHOD", &
536 978 : i_val=smear%method)
537 : CALL section_vals_val_get(smear_section, "ELECTRONIC_TEMPERATURE", &
538 978 : r_val=smear%electronic_temperature)
539 : CALL section_vals_val_get(smear_section, "EPS_FERMI_DIRAC", &
540 978 : r_val=smear%eps_fermi_dirac)
541 : CALL section_vals_val_get(smear_section, "WINDOW_SIZE", &
542 978 : r_val=smear%window_size)
543 : IF (smear%method == smear_gaussian .OR. &
544 978 : smear%method == smear_mp .OR. &
545 : smear%method == smear_mv) THEN
546 : CALL section_vals_val_get(smear_section, "SIGMA", &
547 70 : r_val=smear%smearing_width)
548 : END IF
549 978 : IF (smear%method == smear_list) THEN
550 : CALL section_vals_val_get(smear_section, "LIST", &
551 2 : r_vals=r_vals)
552 2 : CPASSERT(ASSOCIATED(r_vals))
553 6 : ALLOCATE (smear%list(SIZE(r_vals)))
554 28 : smear%list = r_vals
555 : END IF
556 : CALL section_vals_val_get(smear_section, "FIXED_MAGNETIC_MOMENT", &
557 978 : r_val=smear%fixed_mag_mom)
558 : END IF ! do smear
559 8472 : END SUBROUTINE read_smear_section
560 :
561 : ! **************************************************************************************************
562 : !> \brief ...
563 : !> \param gce ...
564 : ! **************************************************************************************************
565 8472 : SUBROUTINE init_gce(gce)
566 : TYPE(gce_type), POINTER :: gce
567 :
568 8472 : CPASSERT(.NOT. ASSOCIATED(gce))
569 8472 : ALLOCATE (gce)
570 : gce%do_gce = .FALSE.
571 : gce%target_workfunction = 0.16_dp
572 : gce%prev_workfunction = -1001.0_dp
573 : gce%ref_esp = 0.0_dp
574 : gce%mixing_coef = 0.3_dp
575 8472 : END SUBROUTINE init_gce
576 :
577 : ! **************************************************************************************************
578 : !> \brief ...
579 : !> \param gce ...
580 : !> \param gce_section ...
581 : ! **************************************************************************************************
582 8472 : SUBROUTINE read_gce_section(gce, gce_section)
583 : TYPE(gce_type), POINTER :: gce
584 : TYPE(section_vals_type), POINTER :: gce_section
585 :
586 : CALL section_vals_val_get(gce_section, "_SECTION_PARAMETERS_", &
587 8472 : l_val=gce%do_gce)
588 8472 : IF (gce%do_gce) THEN
589 : CALL section_vals_val_get(gce_section, "TARGET_WORKFUNCTION", &
590 0 : r_val=gce%target_workfunction)
591 : CALL section_vals_val_get(gce_section, "MIXING_COEF", &
592 0 : r_val=gce%mixing_coef)
593 : END IF ! do gce
594 8472 : END SUBROUTINE read_gce_section
595 :
596 : ! **************************************************************************************************
597 : !> \brief writes out the scf parameters
598 : !> \param scf_control the object you want to print
599 : !> \param dft_section ...
600 : !> \par History
601 : !> 05.2001 created [Matthias]
602 : !> 09.2002 created separated scf_control type [fawzi]
603 : !> \author Matthias Krack
604 : ! **************************************************************************************************
605 7970 : SUBROUTINE scf_c_write_parameters(scf_control, dft_section)
606 :
607 : TYPE(scf_control_type), INTENT(IN) :: scf_control
608 : TYPE(section_vals_type), POINTER :: dft_section
609 :
610 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_write_parameters'
611 :
612 : INTEGER :: handle, output_unit, roks_scheme
613 : LOGICAL :: roks
614 : REAL(KIND=dp) :: elec_temp
615 : TYPE(cp_logger_type), POINTER :: logger
616 : TYPE(enumeration_type), POINTER :: enum
617 : TYPE(keyword_type), POINTER :: keyword
618 : TYPE(section_type), POINTER :: section
619 : TYPE(section_vals_type), POINTER :: scf_section
620 :
621 7970 : CALL timeset(routineN, handle)
622 :
623 7970 : NULLIFY (logger)
624 7970 : logger => cp_get_default_logger()
625 :
626 7970 : NULLIFY (scf_section)
627 7970 : NULLIFY (section)
628 :
629 7970 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
630 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
631 7970 : extension=".scfLog")
632 :
633 7970 : IF (output_unit > 0) THEN
634 :
635 4004 : IF (scf_control%max_scf > 0) THEN
636 :
637 3683 : CALL create_scf_section(section)
638 :
639 3683 : keyword => section_get_keyword(section, "SCF_GUESS")
640 3683 : CALL keyword_get(keyword, enum=enum)
641 :
642 3683 : IF (.NOT. scf_control%non_selfconsistent .OR. scf_control%force_scf_calculation) THEN
643 : WRITE (UNIT=output_unit, &
644 : FMT="(/,/,T2,A,T25,A,T51,A30,/,T25,56('-'),3(/,T25,A,T76,I5),/, "// &
645 : "T25,56('-'),4(/,T25,A,T72,ES9.2),/,T25,56('-'), "// &
646 : "1(/,T25,A,T71,F10.6))") &
647 3300 : "SCF PARAMETERS", &
648 3300 : "Density guess: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%density_guess))), &
649 3300 : "max_scf: ", scf_control%max_scf, &
650 3300 : "max_scf_history: ", scf_control%max_scf_hist, &
651 3300 : "max_diis: ", scf_control%max_diis, &
652 3300 : "eps_scf: ", scf_control%eps_scf, &
653 3300 : "eps_scf_history: ", scf_control%eps_scf_hist, &
654 3300 : "eps_diis: ", scf_control%eps_diis, &
655 3300 : "eps_eigval: ", scf_control%eps_eigval, &
656 6600 : "level_shift [a.u.]:", scf_control%level_shift
657 : END IF
658 :
659 11049 : IF (SUM(ABS(scf_control%added_mos)) > 0) THEN
660 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
661 709 : "added MOs ", scf_control%added_mos
662 : END IF
663 :
664 3683 : IF (scf_control%diagonalization%mom) THEN
665 : ! TODO extend the output with further parameters
666 10 : WRITE (UNIT=output_unit, FMT="(T25,A)") "MOM enabled"
667 : END IF
668 :
669 3683 : IF (scf_control%mixing_method > 0 .AND. .NOT. scf_control%use_ot .AND. &
670 : .NOT. scf_control%non_selfconsistent) THEN
671 2155 : keyword => section_get_keyword(section, "MIXING%METHOD")
672 2155 : CALL keyword_get(keyword, enum=enum)
673 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
674 2155 : REPEAT("-", 56), &
675 4310 : "Mixing method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%mixing_method)))
676 2155 : IF (scf_control%mixing_method > 1) THEN
677 183 : WRITE (UNIT=output_unit, FMT="(T47,A34)") "charge density mixing in g-space"
678 : END IF
679 : END IF
680 3683 : IF (scf_control%smear%do_smear) THEN
681 531 : keyword => section_get_keyword(section, "SMEAR%METHOD")
682 531 : CALL keyword_get(keyword, enum=enum)
683 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
684 531 : REPEAT("-", 56), &
685 1062 : "Smear method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%smear%method)))
686 1021 : SELECT CASE (scf_control%smear%method)
687 : CASE (smear_fermi_dirac)
688 : elec_temp = cp_unit_from_cp2k(scf_control%smear%electronic_temperature, &
689 490 : "K")
690 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
691 490 : "Electronic temperature [K]:", elec_temp
692 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
693 490 : "Electronic temperature [a.u.]:", scf_control%smear%electronic_temperature, &
694 980 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
695 490 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
696 89 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
697 : CASE (smear_gaussian, smear_mp, smear_mv)
698 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
699 34 : "Smearing width (sigma) [a.u.]:", scf_control%smear%smearing_width, &
700 68 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
701 34 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) &
702 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
703 0 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
704 : CASE (smear_energy_window)
705 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
706 531 : "Smear window [a.u.]: ", scf_control%smear%window_size
707 : END SELECT
708 : END IF
709 :
710 3683 : IF (scf_control%gce%do_gce) THEN
711 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T61,F20.1)") &
712 0 : REPEAT("-", 56), &
713 0 : "Target workfunction [eV]:", scf_control%gce%target_workfunction
714 0 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") "Mixing coefficient:", scf_control%gce%mixing_coef
715 0 : WRITE (UNIT=output_unit, FMT="(T25,A)") "Grand canonical SCF is activated."
716 : END IF
717 :
718 3683 : CALL section_vals_val_get(dft_section, "ROKS", l_val=roks)
719 3683 : IF (roks .AND. (.NOT. scf_control%use_ot)) THEN
720 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", &
721 22 : i_val=roks_scheme)
722 22 : keyword => section_get_keyword(section, "ROKS_SCHEME")
723 22 : CALL keyword_get(keyword, enum=enum)
724 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
725 22 : REPEAT("-", 56), &
726 44 : "ROKS scheme:", ADJUSTR(TRIM(enum_i2c(enum, roks_scheme)))
727 0 : SELECT CASE (roks_scheme)
728 : CASE (general_roks)
729 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
730 0 : "ROKS parameter f:", scf_control%roks_f
731 : CASE (high_spin_roks)
732 : WRITE (UNIT=output_unit, &
733 : FMT="(T25,A,6(/,T25,A,T71,F10.6))") &
734 22 : "ROKS parameters: a)lpha, b)eta; c)losed, o)pen, v)irtual", &
735 22 : "acc", scf_control%roks_parameter(2, 2, 1), &
736 22 : "bcc", scf_control%roks_parameter(2, 2, 2), &
737 22 : "aoo", scf_control%roks_parameter(1, 1, 1), &
738 22 : "boo", scf_control%roks_parameter(1, 1, 2), &
739 22 : "avv", scf_control%roks_parameter(0, 0, 1), &
740 44 : "bvv", scf_control%roks_parameter(0, 0, 2)
741 : END SELECT
742 : END IF
743 3683 : CALL section_release(section)
744 :
745 3683 : IF (scf_control%outer_scf%have_scf) THEN
746 757 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "Outer loop SCF in use "
747 1509 : SELECT CASE (scf_control%outer_scf%type)
748 : CASE (outer_scf_none)
749 752 : WRITE (output_unit, '(T25,A)') "No variables optimised in outer loop"
750 : CASE (outer_scf_ddapc_constraint)
751 5 : WRITE (output_unit, '(T25,A)') "DDAPC constraint enforced"
752 : CASE (outer_scf_s2_constraint)
753 0 : WRITE (output_unit, '(T25,A)') "S2 constraint enforced"
754 : CASE (outer_scf_basis_center_opt)
755 0 : WRITE (output_unit, '(T25,A)') "Floating basis function optimization enforced"
756 : CASE (outer_scf_cdft_constraint)
757 0 : CPABORT("CDFT constraints must be defined in QS&CDFT")
758 : CASE DEFAULT
759 757 : CPABORT("")
760 : END SELECT
761 757 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "eps_scf", scf_control%outer_scf%eps_scf
762 757 : WRITE (output_unit, '(T25,A,T72,I9)') "max_scf", scf_control%outer_scf%max_scf
763 1509 : SELECT CASE (scf_control%outer_scf%optimizer)
764 : CASE (outer_scf_optimizer_none)
765 752 : WRITE (output_unit, '(T25,A)') "No outer loop optimization"
766 : CASE (outer_scf_optimizer_sd)
767 2 : WRITE (output_unit, '(T25,A)') "Steepest descent optimization"
768 : CASE (outer_scf_optimizer_bisect)
769 1 : WRITE (output_unit, '(T25,A)') "Gradient bisection"
770 1 : WRITE (output_unit, '(T25,A,T72,I9)') "bisect_trust_count", scf_control%outer_scf%bisect_trust_count
771 : CASE (outer_scf_optimizer_diis)
772 2 : WRITE (output_unit, '(T25,A)') "DIIS optimization"
773 2 : WRITE (output_unit, '(T25,A,T72,I9)') "DIIS buffer length", &
774 4 : scf_control%outer_scf%diis_buffer_length
775 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
776 : outer_scf_optimizer_newton_ls)
777 0 : CPABORT("Selected optimizer only compatible with CDFT")
778 : CASE (outer_scf_optimizer_secant)
779 0 : WRITE (output_unit, '(T25,A)') "Optimization with the secant method"
780 : CASE DEFAULT
781 757 : CPABORT("")
782 : END SELECT
783 757 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "step_size", scf_control%outer_scf%step_size
784 : ELSE
785 2926 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "No outer SCF"
786 : END IF
787 :
788 : END IF ! max_scf > 0
789 :
790 : END IF ! output_unit > 0
791 :
792 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
793 7970 : "PRINT%PROGRAM_RUN_INFO")
794 :
795 7970 : CALL timestop(handle)
796 :
797 7970 : END SUBROUTINE scf_c_write_parameters
798 :
799 : ! **************************************************************************************************
800 :
801 : ! **************************************************************************************************
802 : !> \brief ...
803 : !> \param settings ...
804 : !> \param scf_section ...
805 : ! **************************************************************************************************
806 16 : SUBROUTINE ot_diag_read_input(settings, scf_section)
807 : TYPE(qs_ot_settings_type) :: settings
808 : TYPE(section_vals_type), POINTER :: scf_section
809 :
810 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_diag_read_input'
811 :
812 : INTEGER :: handle, output_unit
813 : LOGICAL :: explicit
814 : TYPE(cp_logger_type), POINTER :: logger
815 : TYPE(section_vals_type), POINTER :: ot_section
816 :
817 8 : CALL timeset(routineN, handle)
818 :
819 8 : logger => cp_get_default_logger()
820 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
821 8 : extension=".log")
822 :
823 : ! decide default settings
824 8 : CALL qs_ot_settings_init(settings)
825 :
826 : ! use ot input new style
827 8 : ot_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%OT")
828 8 : CALL section_vals_get(ot_section, explicit=explicit)
829 :
830 8 : CALL ot_readwrite_input(settings, ot_section, output_unit)
831 :
832 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
833 8 : "PRINT%PROGRAM_RUN_INFO")
834 :
835 8 : CALL timestop(handle)
836 :
837 8 : END SUBROUTINE ot_diag_read_input
838 :
839 : ! **************************************************************************************************
840 :
841 0 : END MODULE scf_control_types
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