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 8706 : 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 8706 : CALL timeset(routineN, handle)
178 :
179 : ! Load the default values
180 :
181 8706 : IF (scf_control%non_selfconsistent) THEN
182 776 : scf_control%density_guess = no_guess
183 : ELSE
184 7930 : scf_control%density_guess = atomic_guess
185 : END IF
186 8706 : scf_control%eps_eigval = 1.0E-5_dp
187 8706 : scf_control%eps_scf = 1.0E-5_dp
188 8706 : scf_control%eps_scf_hist = 0.0_dp
189 8706 : scf_control%eps_lumos = 1.0E-5_dp
190 8706 : scf_control%max_iter_lumos = 2999
191 8706 : scf_control%eps_diis = 0.1_dp
192 8706 : scf_control%level_shift = 0.0_dp
193 8706 : scf_control%max_diis = 4
194 8706 : scf_control%max_scf = 50
195 8706 : scf_control%nmixing = 2
196 8706 : scf_control%use_cholesky = .TRUE.
197 8706 : scf_control%use_diag = .TRUE.
198 8706 : scf_control%do_diag_sub = .FALSE.
199 8706 : scf_control%use_ot = .FALSE.
200 8706 : scf_control%ignore_convergence_failure = .FALSE.
201 8706 : scf_control%force_scf_calculation = .FALSE.
202 8706 : scf_control%do_outer_scf_reortho = .TRUE.
203 : scf_control%max_diis = 4
204 : scf_control%eps_diis = 0.1_dp
205 26118 : scf_control%added_mos(:) = 0
206 8706 : scf_control%max_scf_hist = 0
207 :
208 : !Mixing
209 8706 : IF (scf_control%non_selfconsistent) THEN
210 776 : scf_control%mixing_method = no_mix
211 : ELSE
212 7930 : scf_control%mixing_method = direct_p_mix
213 : END IF
214 :
215 : ! Diagonalization
216 8706 : scf_control%diagonalization%method = 0
217 8706 : scf_control%diagonalization%eps_jacobi = 0.0_dp
218 8706 : scf_control%diagonalization%jacobi_threshold = 1.0E-7_dp
219 8706 : scf_control%diagonalization%max_iter = 0
220 8706 : scf_control%diagonalization%eps_iter = 0.0_dp
221 8706 : scf_control%diagonalization%eps_adapt = 0.0_dp
222 8706 : scf_control%diagonalization%nkrylov = 0
223 8706 : scf_control%diagonalization%nblock_krylov = 0
224 8706 : CALL qs_ot_settings_init(scf_control%diagonalization%ot_settings)
225 :
226 8706 : scf_control%diagonalization%mom = .FALSE.
227 8706 : scf_control%diagonalization%mom_didguess = .FALSE.
228 8706 : scf_control%diagonalization%mom_proj_formula = 0
229 8706 : NULLIFY (scf_control%diagonalization%mom_deoccA)
230 8706 : NULLIFY (scf_control%diagonalization%mom_deoccB)
231 8706 : NULLIFY (scf_control%diagonalization%mom_occA)
232 8706 : NULLIFY (scf_control%diagonalization%mom_occB)
233 8706 : scf_control%diagonalization%mom_start = 0
234 :
235 : ! ROKS
236 :
237 8706 : scf_control%roks_scheme = high_spin_roks
238 8706 : 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 8706 : scf_control%roks_parameter(0, 0, 1) = 1.5_dp ! avv
244 8706 : scf_control%roks_parameter(0, 0, 2) = -0.5_dp ! bvv
245 8706 : scf_control%roks_parameter(1, 1, 1) = 0.5_dp ! aoo
246 8706 : scf_control%roks_parameter(1, 1, 2) = 0.5_dp ! boo
247 8706 : scf_control%roks_parameter(2, 2, 1) = -0.5_dp ! acc
248 8706 : scf_control%roks_parameter(2, 2, 2) = 1.5_dp ! bcc
249 :
250 : ! Initialize off-diagonal blocks (fixed)
251 :
252 8706 : scf_control%roks_parameter(0, 1, 1) = 1.0_dp ! avo
253 8706 : scf_control%roks_parameter(0, 1, 2) = 0.0_dp ! bvo
254 8706 : scf_control%roks_parameter(0, 2, 1) = 0.5_dp ! avc
255 8706 : scf_control%roks_parameter(0, 2, 2) = 0.5_dp ! bvc
256 8706 : scf_control%roks_parameter(1, 2, 1) = 0.0_dp ! aoc
257 8706 : scf_control%roks_parameter(1, 2, 2) = 1.0_dp ! boc
258 :
259 : ! Symmetry enforces
260 :
261 8706 : scf_control%roks_parameter(1, 0, 1) = scf_control%roks_parameter(0, 1, 1) ! aov
262 8706 : scf_control%roks_parameter(1, 0, 2) = scf_control%roks_parameter(0, 1, 2) ! bov
263 8706 : scf_control%roks_parameter(2, 0, 1) = scf_control%roks_parameter(0, 2, 1) ! acv
264 8706 : scf_control%roks_parameter(2, 0, 2) = scf_control%roks_parameter(0, 2, 2) ! bcv
265 8706 : scf_control%roks_parameter(2, 1, 1) = scf_control%roks_parameter(1, 2, 1) ! aco
266 8706 : scf_control%roks_parameter(2, 1, 2) = scf_control%roks_parameter(1, 2, 2) ! bco
267 :
268 : ! Outer SCF default settings
269 :
270 8706 : scf_control%outer_scf%have_scf = .FALSE.
271 8706 : scf_control%outer_scf%max_scf = 0
272 8706 : scf_control%outer_scf%eps_scf = 0.0_dp
273 8706 : scf_control%outer_scf%step_size = 0.0_dp
274 8706 : scf_control%outer_scf%type = -1
275 8706 : scf_control%outer_scf%optimizer = -1
276 8706 : scf_control%outer_scf%diis_buffer_length = -1
277 8706 : NULLIFY (scf_control%outer_scf%cdft_opt_control)
278 :
279 : ! Smearing of the MO occupations
280 :
281 8706 : NULLIFY (scf_control%smear)
282 :
283 8706 : CALL timestop(handle)
284 :
285 8706 : 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 8706 : SUBROUTINE scf_c_release(scf_control)
297 :
298 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
299 :
300 8706 : IF (ASSOCIATED(scf_control%smear%list)) THEN
301 2 : DEALLOCATE (scf_control%smear%list)
302 : END IF
303 8706 : DEALLOCATE (scf_control%smear)
304 :
305 8706 : IF (ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) THEN
306 70 : CALL cdft_opt_type_release(scf_control%outer_scf%cdft_opt_control)
307 : END IF
308 :
309 8706 : IF (ASSOCIATED(scf_control%gce)) THEN
310 8706 : DEALLOCATE (scf_control%gce)
311 : END IF
312 :
313 : ! Maximum overlap method orbital indices lists
314 : ! mom_deoccA, mom_deoccB, mom_occA, mom_occB
315 : ! points to memory allocated by input file parser,
316 : ! so they do not have to be deallocated
317 :
318 8706 : END SUBROUTINE scf_c_release
319 :
320 : ! **************************************************************************************************
321 : !> \brief reads the parameters of the scf section into the given scf_control
322 : !> \param scf_control the object that wil contain the values read
323 : !> \param inp_section ...
324 : !> \par History
325 : !> 05.2001 created [Matthias]
326 : !> 09.2002 creaded separated scf_control type [fawzi]
327 : !> \author Matthias Krack
328 : ! **************************************************************************************************
329 34824 : SUBROUTINE scf_c_read_parameters(scf_control, inp_section)
330 :
331 : TYPE(scf_control_type), INTENT(INOUT) :: scf_control
332 : TYPE(section_vals_type), POINTER :: inp_section
333 :
334 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_read_parameters'
335 :
336 : INTEGER :: cholesky_flag, handle, ialgo
337 8706 : INTEGER, DIMENSION(:), POINTER :: added_mos
338 : LOGICAL :: do_mixing, explicit
339 8706 : REAL(KIND=dp), DIMENSION(:), POINTER :: roks_parameter
340 : TYPE(section_vals_type), POINTER :: gce_section, mixing_section, &
341 : outer_scf_section, scf_section, &
342 : smear_section
343 :
344 8706 : CALL timeset(routineN, handle)
345 :
346 8706 : scf_section => section_vals_get_subs_vals(inp_section, "SCF")
347 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%_SECTION_PARAMETERS_", &
348 8706 : l_val=scf_control%use_diag)
349 8706 : IF (scf_control%use_diag) THEN
350 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%_SECTION_PARAMETERS_", &
351 434 : l_val=scf_control%do_diag_sub)
352 : END IF
353 8706 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=scf_control%use_ot)
354 8706 : IF (scf_control%use_diag .AND. scf_control%use_ot) THEN
355 : ! don't allow both options to be true
356 0 : CPABORT("Don't activate OT and Diagonaliztion together")
357 8706 : ELSE IF (.NOT. (scf_control%use_diag .OR. scf_control%use_ot)) THEN
358 : ! set default to diagonalization
359 5962 : scf_control%use_diag = .TRUE.
360 : END IF
361 8706 : CALL section_vals_val_get(scf_section, "OT%ALGORITHM", i_val=ialgo)
362 8706 : scf_control%do_outer_scf_reortho = ialgo == ot_algo_taylor_or_diag
363 8706 : CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess)
364 8706 : CALL section_vals_val_get(scf_section, "eps_eigval", r_val=scf_control%eps_eigval)
365 8706 : CALL section_vals_val_get(scf_section, "cholesky", i_val=cholesky_flag)
366 8706 : IF (scf_control%use_ot) THEN
367 : ! eps_diis default is 0 for OT
368 2310 : scf_control%eps_diis = 0.0_dp
369 2310 : CALL section_vals_val_get(scf_section, "EPS_DIIS", explicit=explicit)
370 2310 : IF (explicit) THEN
371 6 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
372 : END IF
373 : ELSE
374 6396 : CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis)
375 : END IF
376 8706 : IF (cholesky_flag > 0) THEN
377 8538 : scf_control%use_cholesky = .TRUE.
378 : END IF
379 8706 : CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure)
380 8706 : CALL section_vals_val_get(scf_section, "FORCE_SCF_CALCULATION", l_val=scf_control%force_scf_calculation)
381 8706 : CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf)
382 8706 : CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift)
383 8706 : CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis)
384 8706 : CALL section_vals_val_get(scf_section, "max_scf", i_val=scf_control%max_scf)
385 :
386 : ! Diagonaliztion section
387 8706 : IF (scf_control%use_diag) THEN
388 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%ALGORITHM", &
389 6396 : i_val=scf_control%diagonalization%method)
390 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_JACOBI", &
391 6396 : r_val=scf_control%diagonalization%eps_jacobi)
392 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%JACOBI_THRESHOLD", &
393 6396 : r_val=scf_control%diagonalization%jacobi_threshold)
394 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
395 6396 : i_val=scf_control%diagonalization%max_iter)
396 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
397 6396 : r_val=scf_control%diagonalization%eps_iter)
398 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
399 6396 : r_val=scf_control%diagonalization%eps_adapt)
400 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
401 6396 : i_val=scf_control%diagonalization%nkrylov)
402 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
403 6396 : i_val=scf_control%diagonalization%nblock_krylov)
404 6396 : IF (scf_control%diagonalization%method == diag_ot) THEN
405 : ! read OT section
406 8 : CALL ot_diag_read_input(scf_control%diagonalization%ot_settings, scf_section)
407 : END IF
408 : ! read maximum overlap method's parameters
409 : CALL section_vals_val_get(scf_section, "MOM%_SECTION_PARAMETERS_", &
410 6396 : l_val=scf_control%diagonalization%MOM)
411 6396 : IF (scf_control%diagonalization%mom) THEN
412 : CALL section_vals_val_get(scf_section, "MOM%MOM_TYPE", &
413 20 : i_val=scf_control%diagonalization%mom_type)
414 :
415 : CALL section_vals_val_get(scf_section, "MOM%START_ITER", &
416 20 : i_val=scf_control%diagonalization%mom_start)
417 :
418 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_ALPHA", &
419 20 : i_vals=scf_control%diagonalization%mom_deoccA)
420 :
421 : CALL section_vals_val_get(scf_section, "MOM%DEOCC_BETA", &
422 20 : i_vals=scf_control%diagonalization%mom_deoccB)
423 :
424 : CALL section_vals_val_get(scf_section, "MOM%OCC_ALPHA", &
425 20 : i_vals=scf_control%diagonalization%mom_occA)
426 :
427 : CALL section_vals_val_get(scf_section, "MOM%OCC_BETA", &
428 20 : i_vals=scf_control%diagonalization%mom_occB)
429 :
430 : CALL section_vals_val_get(scf_section, "MOM%PROJ_FORMULA", &
431 20 : i_val=scf_control%diagonalization%mom_proj_formula)
432 : END IF
433 : END IF
434 :
435 : ! Read ROKS parameters
436 8706 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", i_val=scf_control%roks_scheme)
437 :
438 8706 : SELECT CASE (scf_control%roks_scheme)
439 : CASE (general_roks)
440 : ! Read parameters for the general ROKS scheme
441 0 : CALL section_vals_val_get(scf_section, "ROKS_F", r_val=scf_control%roks_f)
442 : CASE (high_spin_roks)
443 : ! Read high-spin ROKS parameters for the diagonal block
444 : ! 0 = v)irtual, 1 = o)pen shell, 2 = c)losed shell
445 8706 : NULLIFY (roks_parameter)
446 8706 : CALL section_vals_val_get(scf_section, "ROKS_PARAMETERS", r_vals=roks_parameter)
447 17412 : IF (ASSOCIATED(roks_parameter)) THEN
448 8706 : scf_control%roks_parameter(2, 2, 1) = roks_parameter(1) ! acc
449 8706 : scf_control%roks_parameter(2, 2, 2) = roks_parameter(2) ! bcc
450 8706 : scf_control%roks_parameter(1, 1, 1) = roks_parameter(3) ! aoo
451 8706 : scf_control%roks_parameter(1, 1, 2) = roks_parameter(4) ! boo
452 8706 : scf_control%roks_parameter(0, 0, 1) = roks_parameter(5) ! avv
453 8706 : scf_control%roks_parameter(0, 0, 2) = roks_parameter(6) ! bvv
454 : END IF
455 : END SELECT
456 :
457 : ! should be moved to printkey
458 8706 : CALL section_vals_val_get(scf_section, "eps_lumo", r_val=scf_control%eps_lumos)
459 8706 : CALL section_vals_val_get(scf_section, "max_iter_lumo", i_val=scf_control%max_iter_lumos)
460 :
461 : ! Extra MOs, e.g. for smearing
462 8706 : CALL section_vals_val_get(scf_section, "added_mos", i_vals=added_mos)
463 8706 : CPASSERT(ASSOCIATED(added_mos))
464 8706 : IF (SIZE(added_mos) > 0) THEN
465 8706 : scf_control%added_mos(1) = added_mos(1)
466 8706 : IF (SIZE(added_mos) > 1) THEN
467 1014 : scf_control%added_mos(2) = added_mos(2)
468 : END IF
469 : END IF
470 :
471 8706 : CALL section_vals_val_get(scf_section, "max_scf_history", i_val=scf_control%max_scf_hist)
472 8706 : CALL section_vals_val_get(scf_section, "eps_scf_history", r_val=scf_control%eps_scf_hist)
473 :
474 8706 : IF (scf_control%level_shift /= 0.0_dp) scf_control%use_cholesky = .FALSE.
475 :
476 : ! Outer SCF subsection
477 8706 : outer_scf_section => section_vals_get_subs_vals(scf_section, "OUTER_SCF")
478 8706 : CALL outer_scf_read_parameters(scf_control%outer_scf, outer_scf_section)
479 :
480 8706 : smear_section => section_vals_get_subs_vals(scf_section, "SMEAR")
481 8706 : CALL init_smear(scf_control%smear)
482 8706 : CALL read_smear_section(scf_control%smear, smear_section)
483 :
484 : do_mixing = .FALSE.
485 8706 : mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
486 : CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
487 8706 : l_val=do_mixing)
488 8706 : IF (do_mixing) THEN
489 : CALL section_vals_val_get(mixing_section, "METHOD", &
490 8706 : i_val=scf_control%mixing_method)
491 8706 : CALL section_vals_val_get(mixing_section, "NMIXING", i_val=scf_control%nmixing)
492 : END IF ! do mixing
493 :
494 8706 : gce_section => section_vals_get_subs_vals(scf_section, "GCE")
495 8706 : CALL init_gce(scf_control%gce)
496 8706 : CALL read_gce_section(scf_control%gce, gce_section)
497 :
498 8706 : CALL timestop(handle)
499 :
500 8706 : END SUBROUTINE scf_c_read_parameters
501 :
502 : ! **************************************************************************************************
503 : !> \brief ...
504 : !> \param smear ...
505 : ! **************************************************************************************************
506 8706 : SUBROUTINE init_smear(smear)
507 : TYPE(smear_type), POINTER :: smear
508 :
509 8706 : CPASSERT(.NOT. ASSOCIATED(smear))
510 8706 : ALLOCATE (smear)
511 : smear%do_smear = .FALSE.
512 8706 : smear%method = smear_energy_window
513 8706 : smear%electronic_temperature = 0.0_dp
514 8706 : smear%eps_fermi_dirac = 1.0E-5_dp
515 8706 : smear%fixed_mag_mom = -100.0_dp
516 8706 : smear%window_size = 0.0_dp
517 8706 : smear%smearing_width = 0.0_dp
518 : NULLIFY (smear%list)
519 8706 : END SUBROUTINE init_smear
520 :
521 : ! **************************************************************************************************
522 : !> \brief ...
523 : !> \param smear ...
524 : !> \param smear_section ...
525 : ! **************************************************************************************************
526 8706 : SUBROUTINE read_smear_section(smear, smear_section)
527 : TYPE(smear_type), POINTER :: smear
528 : TYPE(section_vals_type), POINTER :: smear_section
529 :
530 8706 : REAL(KIND=dp), DIMENSION(:), POINTER :: r_vals
531 :
532 8706 : NULLIFY (r_vals)
533 :
534 : CALL section_vals_val_get(smear_section, "_SECTION_PARAMETERS_", &
535 8706 : l_val=smear%do_smear)
536 8706 : IF (smear%do_smear) THEN
537 : CALL section_vals_val_get(smear_section, "METHOD", &
538 1002 : i_val=smear%method)
539 : CALL section_vals_val_get(smear_section, "ELECTRONIC_TEMPERATURE", &
540 1002 : r_val=smear%electronic_temperature)
541 : CALL section_vals_val_get(smear_section, "EPS_FERMI_DIRAC", &
542 1002 : r_val=smear%eps_fermi_dirac)
543 : CALL section_vals_val_get(smear_section, "WINDOW_SIZE", &
544 1002 : r_val=smear%window_size)
545 : IF (smear%method == smear_gaussian .OR. &
546 1002 : smear%method == smear_mp .OR. &
547 : smear%method == smear_mv) THEN
548 : CALL section_vals_val_get(smear_section, "SIGMA", &
549 70 : r_val=smear%smearing_width)
550 : END IF
551 1002 : IF (smear%method == smear_list) THEN
552 : CALL section_vals_val_get(smear_section, "LIST", &
553 2 : r_vals=r_vals)
554 2 : CPASSERT(ASSOCIATED(r_vals))
555 6 : ALLOCATE (smear%list(SIZE(r_vals)))
556 28 : smear%list = r_vals
557 : END IF
558 : CALL section_vals_val_get(smear_section, "FIXED_MAGNETIC_MOMENT", &
559 1002 : r_val=smear%fixed_mag_mom)
560 : END IF ! do smear
561 8706 : END SUBROUTINE read_smear_section
562 :
563 : ! **************************************************************************************************
564 : !> \brief ...
565 : !> \param gce ...
566 : ! **************************************************************************************************
567 8706 : SUBROUTINE init_gce(gce)
568 : TYPE(gce_type), POINTER :: gce
569 :
570 8706 : CPASSERT(.NOT. ASSOCIATED(gce))
571 8706 : ALLOCATE (gce)
572 : gce%do_gce = .FALSE.
573 : gce%target_workfunction = 0.16_dp
574 : gce%prev_workfunction = -1001.0_dp
575 : gce%ref_esp = 0.0_dp
576 : gce%mixing_coef = 0.3_dp
577 8706 : END SUBROUTINE init_gce
578 :
579 : ! **************************************************************************************************
580 : !> \brief ...
581 : !> \param gce ...
582 : !> \param gce_section ...
583 : ! **************************************************************************************************
584 8706 : SUBROUTINE read_gce_section(gce, gce_section)
585 : TYPE(gce_type), POINTER :: gce
586 : TYPE(section_vals_type), POINTER :: gce_section
587 :
588 : CALL section_vals_val_get(gce_section, "_SECTION_PARAMETERS_", &
589 8706 : l_val=gce%do_gce)
590 8706 : IF (gce%do_gce) THEN
591 : CALL section_vals_val_get(gce_section, "TARGET_WORKFUNCTION", &
592 2 : r_val=gce%target_workfunction)
593 : CALL section_vals_val_get(gce_section, "MIXING_COEF", &
594 2 : r_val=gce%mixing_coef)
595 : END IF ! do gce
596 8706 : END SUBROUTINE read_gce_section
597 :
598 : ! **************************************************************************************************
599 : !> \brief writes out the scf parameters
600 : !> \param scf_control the object you want to print
601 : !> \param dft_section ...
602 : !> \par History
603 : !> 05.2001 created [Matthias]
604 : !> 09.2002 created separated scf_control type [fawzi]
605 : !> \author Matthias Krack
606 : ! **************************************************************************************************
607 8198 : SUBROUTINE scf_c_write_parameters(scf_control, dft_section)
608 :
609 : TYPE(scf_control_type), INTENT(IN) :: scf_control
610 : TYPE(section_vals_type), POINTER :: dft_section
611 :
612 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_c_write_parameters'
613 :
614 : INTEGER :: handle, output_unit, roks_scheme
615 : LOGICAL :: roks
616 : REAL(KIND=dp) :: elec_temp
617 : TYPE(cp_logger_type), POINTER :: logger
618 : TYPE(enumeration_type), POINTER :: enum
619 : TYPE(keyword_type), POINTER :: keyword
620 : TYPE(section_type), POINTER :: section
621 : TYPE(section_vals_type), POINTER :: scf_section
622 :
623 8198 : CALL timeset(routineN, handle)
624 :
625 8198 : NULLIFY (logger)
626 8198 : logger => cp_get_default_logger()
627 :
628 8198 : NULLIFY (scf_section)
629 8198 : NULLIFY (section)
630 :
631 8198 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
632 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
633 8198 : extension=".scfLog")
634 :
635 8198 : IF (output_unit > 0) THEN
636 :
637 4113 : IF (scf_control%max_scf > 0) THEN
638 :
639 3792 : CALL create_scf_section(section)
640 :
641 3792 : keyword => section_get_keyword(section, "SCF_GUESS")
642 3792 : CALL keyword_get(keyword, enum=enum)
643 :
644 3792 : IF (.NOT. scf_control%non_selfconsistent .OR. scf_control%force_scf_calculation) THEN
645 : WRITE (UNIT=output_unit, &
646 : FMT="(/,/,T2,A,T25,A,T51,A30,/,T25,56('-'),3(/,T25,A,T76,I5),/, "// &
647 : "T25,56('-'),4(/,T25,A,T72,ES9.2),/,T25,56('-'), "// &
648 : "1(/,T25,A,T71,F10.6))") &
649 3409 : "SCF PARAMETERS", &
650 3409 : "Density guess: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%density_guess))), &
651 3409 : "max_scf: ", scf_control%max_scf, &
652 3409 : "max_scf_history: ", scf_control%max_scf_hist, &
653 3409 : "max_diis: ", scf_control%max_diis, &
654 3409 : "eps_scf: ", scf_control%eps_scf, &
655 3409 : "eps_scf_history: ", scf_control%eps_scf_hist, &
656 3409 : "eps_diis: ", scf_control%eps_diis, &
657 3409 : "eps_eigval: ", scf_control%eps_eigval, &
658 6818 : "level_shift [a.u.]:", scf_control%level_shift
659 : END IF
660 :
661 11376 : IF (SUM(ABS(scf_control%added_mos)) > 0) THEN
662 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,2I5)") &
663 730 : "added MOs ", scf_control%added_mos
664 : END IF
665 :
666 3792 : IF (scf_control%diagonalization%mom) THEN
667 : ! TODO extend the output with further parameters
668 10 : WRITE (UNIT=output_unit, FMT="(T25,A)") "MOM enabled"
669 : END IF
670 :
671 3792 : IF (scf_control%mixing_method > 0 .AND. .NOT. scf_control%use_ot .AND. &
672 : .NOT. scf_control%non_selfconsistent) THEN
673 2236 : keyword => section_get_keyword(section, "MIXING%METHOD")
674 2236 : CALL keyword_get(keyword, enum=enum)
675 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
676 2236 : REPEAT("-", 56), &
677 4472 : "Mixing method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%mixing_method)))
678 2236 : IF (scf_control%mixing_method > 1) THEN
679 193 : WRITE (UNIT=output_unit, FMT="(T47,A34)") "charge density mixing in g-space"
680 : END IF
681 : END IF
682 3792 : IF (scf_control%smear%do_smear) THEN
683 552 : keyword => section_get_keyword(section, "SMEAR%METHOD")
684 552 : CALL keyword_get(keyword, enum=enum)
685 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
686 552 : REPEAT("-", 56), &
687 1104 : "Smear method: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%smear%method)))
688 1063 : SELECT CASE (scf_control%smear%method)
689 : CASE (smear_fermi_dirac)
690 : elec_temp = cp_unit_from_cp2k(scf_control%smear%electronic_temperature, &
691 511 : "K")
692 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
693 511 : "Electronic temperature [K]:", elec_temp
694 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
695 511 : "Electronic temperature [a.u.]:", scf_control%smear%electronic_temperature, &
696 1022 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
697 511 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
698 89 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
699 : CASE (smear_gaussian, smear_mp, smear_mv)
700 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,ES10.2)") &
701 34 : "Smearing width (sigma) [a.u.]:", scf_control%smear%smearing_width, &
702 68 : "Accuracy threshold:", scf_control%smear%eps_fermi_dirac
703 34 : IF (scf_control%smear%fixed_mag_mom > 0.0_dp) THEN
704 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") &
705 0 : "Fixed magnetic moment set to:", scf_control%smear%fixed_mag_mom
706 : END IF
707 : CASE (smear_energy_window)
708 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
709 552 : "Smear window [a.u.]: ", scf_control%smear%window_size
710 : END SELECT
711 : END IF
712 :
713 3792 : IF (scf_control%gce%do_gce) THEN
714 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T61,F20.1)") &
715 1 : REPEAT("-", 56), &
716 2 : "Target workfunction [eV]:", scf_control%gce%target_workfunction
717 1 : WRITE (UNIT=output_unit, FMT="(T25,A,T61,F20.1)") "Mixing coefficient:", scf_control%gce%mixing_coef
718 1 : WRITE (UNIT=output_unit, FMT="(T25,A)") "Grand canonical SCF is activated."
719 : END IF
720 :
721 3792 : CALL section_vals_val_get(dft_section, "ROKS", l_val=roks)
722 3792 : IF (roks .AND. (.NOT. scf_control%use_ot)) THEN
723 : CALL section_vals_val_get(scf_section, "ROKS_SCHEME", &
724 22 : i_val=roks_scheme)
725 22 : keyword => section_get_keyword(section, "ROKS_SCHEME")
726 22 : CALL keyword_get(keyword, enum=enum)
727 : WRITE (UNIT=output_unit, FMT="(T25,A,/,T25,A,T51,A30)") &
728 22 : REPEAT("-", 56), &
729 44 : "ROKS scheme:", ADJUSTR(TRIM(enum_i2c(enum, roks_scheme)))
730 0 : SELECT CASE (roks_scheme)
731 : CASE (general_roks)
732 : WRITE (UNIT=output_unit, FMT="(T25,A,T71,F10.6)") &
733 0 : "ROKS parameter f:", scf_control%roks_f
734 : CASE (high_spin_roks)
735 : WRITE (UNIT=output_unit, &
736 : FMT="(T25,A,6(/,T25,A,T71,F10.6))") &
737 22 : "ROKS parameters: a)lpha, b)eta; c)losed, o)pen, v)irtual", &
738 22 : "acc", scf_control%roks_parameter(2, 2, 1), &
739 22 : "bcc", scf_control%roks_parameter(2, 2, 2), &
740 22 : "aoo", scf_control%roks_parameter(1, 1, 1), &
741 22 : "boo", scf_control%roks_parameter(1, 1, 2), &
742 22 : "avv", scf_control%roks_parameter(0, 0, 1), &
743 44 : "bvv", scf_control%roks_parameter(0, 0, 2)
744 : END SELECT
745 : END IF
746 3792 : CALL section_release(section)
747 :
748 3792 : IF (scf_control%outer_scf%have_scf) THEN
749 784 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "Outer loop SCF in use "
750 1563 : SELECT CASE (scf_control%outer_scf%type)
751 : CASE (outer_scf_none)
752 779 : WRITE (output_unit, '(T25,A)') "No variables optimised in outer loop"
753 : CASE (outer_scf_ddapc_constraint)
754 5 : WRITE (output_unit, '(T25,A)') "DDAPC constraint enforced"
755 : CASE (outer_scf_s2_constraint)
756 0 : WRITE (output_unit, '(T25,A)') "S2 constraint enforced"
757 : CASE (outer_scf_basis_center_opt)
758 0 : WRITE (output_unit, '(T25,A)') "Floating basis function optimization enforced"
759 : CASE (outer_scf_cdft_constraint)
760 0 : CPABORT("CDFT constraints must be defined in QS&CDFT")
761 : CASE DEFAULT
762 784 : CPABORT("Unknown outer SCF type")
763 : END SELECT
764 784 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "eps_scf", scf_control%outer_scf%eps_scf
765 784 : WRITE (output_unit, '(T25,A,T72,I9)') "max_scf", scf_control%outer_scf%max_scf
766 1563 : SELECT CASE (scf_control%outer_scf%optimizer)
767 : CASE (outer_scf_optimizer_none)
768 779 : WRITE (output_unit, '(T25,A)') "No outer loop optimization"
769 : CASE (outer_scf_optimizer_sd)
770 2 : WRITE (output_unit, '(T25,A)') "Steepest descent optimization"
771 : CASE (outer_scf_optimizer_bisect)
772 1 : WRITE (output_unit, '(T25,A)') "Gradient bisection"
773 1 : WRITE (output_unit, '(T25,A,T72,I9)') "bisect_trust_count", scf_control%outer_scf%bisect_trust_count
774 : CASE (outer_scf_optimizer_diis)
775 2 : WRITE (output_unit, '(T25,A)') "DIIS optimization"
776 2 : WRITE (output_unit, '(T25,A,T72,I9)') "DIIS buffer length", &
777 4 : scf_control%outer_scf%diis_buffer_length
778 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
779 : outer_scf_optimizer_newton_ls)
780 0 : CPABORT("Selected optimizer only compatible with CDFT")
781 : CASE (outer_scf_optimizer_secant)
782 0 : WRITE (output_unit, '(T25,A)') "Optimization with the secant method"
783 : CASE DEFAULT
784 784 : CPABORT("Unknown outer SCF optimizer")
785 : END SELECT
786 784 : WRITE (output_unit, '(T25,A,T72,ES9.2)') "step_size", scf_control%outer_scf%step_size
787 : ELSE
788 3008 : WRITE (output_unit, "(T25,56('-'),/,T25,A)") "No outer SCF"
789 : END IF
790 :
791 : END IF ! max_scf > 0
792 :
793 : END IF ! output_unit > 0
794 :
795 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
796 8198 : "PRINT%PROGRAM_RUN_INFO")
797 :
798 8198 : CALL timestop(handle)
799 :
800 8198 : END SUBROUTINE scf_c_write_parameters
801 :
802 : ! **************************************************************************************************
803 :
804 : ! **************************************************************************************************
805 : !> \brief ...
806 : !> \param settings ...
807 : !> \param scf_section ...
808 : ! **************************************************************************************************
809 16 : SUBROUTINE ot_diag_read_input(settings, scf_section)
810 : TYPE(qs_ot_settings_type) :: settings
811 : TYPE(section_vals_type), POINTER :: scf_section
812 :
813 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_diag_read_input'
814 :
815 : INTEGER :: handle, output_unit
816 : LOGICAL :: explicit
817 : TYPE(cp_logger_type), POINTER :: logger
818 : TYPE(section_vals_type), POINTER :: ot_section
819 :
820 8 : CALL timeset(routineN, handle)
821 :
822 8 : logger => cp_get_default_logger()
823 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
824 8 : extension=".log")
825 :
826 : ! decide default settings
827 8 : CALL qs_ot_settings_init(settings)
828 :
829 : ! use ot input new style
830 8 : ot_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%OT")
831 8 : CALL section_vals_get(ot_section, explicit=explicit)
832 :
833 8 : CALL ot_readwrite_input(settings, ot_section, output_unit)
834 :
835 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
836 8 : "PRINT%PROGRAM_RUN_INFO")
837 :
838 8 : CALL timestop(handle)
839 :
840 8 : END SUBROUTINE ot_diag_read_input
841 :
842 : ! **************************************************************************************************
843 :
844 0 : END MODULE scf_control_types
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