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 Defines control structures, which contain the parameters and the
10 : !> settings for the DFT-based calculations.
11 : ! **************************************************************************************************
12 : MODULE cp_control_types
13 : USE cp_fm_types, ONLY: cp_fm_release,&
14 : cp_fm_type
15 : USE eeq_input, ONLY: eeq_solver_type
16 : USE input_constants, ONLY: &
17 : do_full_density, mtlr_initialization_unresolved, rtp_bse_ham_gw, rtp_method_tddft, &
18 : tblite_cli_born_kernel_auto, tblite_cli_solution_state_gsolv, tblite_cli_solvation_none, &
19 : tblite_guess_ceh, tblite_guess_sad, tblite_mixer_damping_default, &
20 : tblite_mixer_iterations_default, tblite_mixer_max_weight_default, &
21 : tblite_mixer_min_weight_default, tblite_mixer_omega0_default, &
22 : tblite_mixer_weight_factor_default, tblite_scc_mixer_auto, tblite_solver_gvd, &
23 : use_mom_ref_coac
24 : USE kinds, ONLY: default_path_length,&
25 : default_string_length,&
26 : dp
27 : USE pair_potential_types, ONLY: pair_potential_p_release,&
28 : pair_potential_p_type
29 : USE qs_cdft_types, ONLY: cdft_control_create,&
30 : cdft_control_release,&
31 : cdft_control_type
32 : USE smeagol_control_types, ONLY: smeagol_control_create,&
33 : smeagol_control_release,&
34 : smeagol_control_type
35 : USE xas_control, ONLY: xas_control_release,&
36 : xas_control_type
37 : USE xas_tdp_types, ONLY: xas_tdp_control_create,&
38 : xas_tdp_control_release,&
39 : xas_tdp_control_type
40 : #include "./base/base_uses.f90"
41 :
42 : IMPLICIT NONE
43 :
44 : PRIVATE
45 :
46 : !***************************************************************************************************
47 : !\brief Control parameters for hairy-probes DFT
48 : !***************************************************************************************************
49 : TYPE hairy_probes_type
50 : REAL(KIND=dp) :: alpha = 0.0_dp ! solution probes parameter
51 : REAL(KIND=dp) :: mu = 0.0_dp ! chemical potenatial of electrons in reservoir
52 : REAL(KIND=dp) :: T = 0.0_dp ! temperature of electrons in reservoir
53 : REAL(KIND=dp) :: eps_hp = 0.0_dp ! tolerance for accuracy checks on occupation numbers
54 : INTEGER :: natoms = 0, &
55 : last_ao = 0, &
56 : first_ao = 0
57 : INTEGER, DIMENSION(:), POINTER :: atom_ids => NULL() ! atom ids to which the probes are attached
58 : END TYPE hairy_probes_type
59 :
60 : ! **************************************************************************************************
61 : ! \brief Control parameters for pw grids
62 : ! **************************************************************************************************
63 : TYPE pw_grid_option
64 : LOGICAL :: spherical = .FALSE.
65 : LOGICAL :: fullspace = .FALSE.
66 : INTEGER, DIMENSION(2) :: distribution_layout = 0
67 : INTEGER :: blocked = 0
68 : END TYPE pw_grid_option
69 :
70 : ! **************************************************************************************************
71 : ! \brief parameters for EMD/RTP calculations involving MO projections
72 : ! **************************************************************************************************
73 : TYPE proj_mo_type
74 : INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
75 : INTEGER :: ref_mo_spin = 1
76 : INTEGER :: ref_nlumo = 0
77 : LOGICAL :: sum_on_all_ref = .FALSE.
78 : INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
79 : REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
80 : INTEGER :: td_mo_spin = 1
81 : LOGICAL :: sum_on_all_td = .FALSE.
82 : CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
83 : LOGICAL :: propagate_ref = .FALSE.
84 : TYPE(cp_fm_type), DIMENSION(:), &
85 : ALLOCATABLE :: mo_ref
86 : END TYPE proj_mo_type
87 :
88 : TYPE proj_mo_p_type
89 : TYPE(proj_mo_type), POINTER :: proj_mo => NULL()
90 : END TYPE proj_mo_p_type
91 :
92 : ! **************************************************************************************************
93 : ! \brief Control parameters for REAL_TIME_PROPAGATION calculations
94 : ! **************************************************************************************************
95 : TYPE rtp_control_type
96 : LOGICAL :: converged = .FALSE.
97 : REAL(KIND=dp) :: eps_ener = 0.0_dp
98 : INTEGER :: max_iter = 0
99 : INTEGER :: mat_exp = 0
100 : INTEGER :: propagator = 0
101 : LOGICAL :: fixed_ions = .FALSE.
102 : INTEGER :: rtp_method = rtp_method_tddft
103 : INTEGER :: rtbse_ham = rtp_bse_ham_gw
104 : INTEGER :: initial_wfn = 0
105 : REAL(dp) :: eps_exp = 0.0_dp
106 : LOGICAL :: initial_step = .FALSE.
107 : LOGICAL :: hfx_redistribute = .FALSE.
108 : INTEGER :: aspc_order = 0
109 : INTEGER :: sc_check_start = 0
110 : LOGICAL :: apply_wfn_mix_init_restart = .FALSE.
111 : LOGICAL :: apply_delta_pulse = .FALSE.
112 : LOGICAL :: apply_delta_pulse_mag = .FALSE.
113 : LOGICAL :: periodic = .FALSE.
114 : LOGICAL :: linear_scaling = .FALSE.
115 : LOGICAL :: write_restart = .FALSE.
116 : INTEGER :: mcweeny_max_iter = 0
117 : INTEGER :: acc_ref = 0
118 : REAL(dp) :: mcweeny_eps = 0.0_dp
119 : INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
120 : REAL(KIND=dp) :: delta_pulse_scale = 0.0_dp
121 : LOGICAL :: velocity_gauge = .FALSE.
122 : REAL(KIND=dp), DIMENSION(3) :: field = 0.0_dp
123 : REAL(KIND=dp), DIMENSION(3) :: vec_pot = 0.0_dp
124 : LOGICAL :: nl_gauge_transform = .FALSE.
125 : LOGICAL :: is_proj_mo = .FALSE.
126 : TYPE(proj_mo_p_type), DIMENSION(:), &
127 : POINTER :: proj_mo_list => NULL()
128 : ! Switch to turn on moments trace saving
129 : LOGICAL :: save_local_moments = .FALSE.
130 : INTEGER :: moment_trace_ref_type = use_mom_ref_coac
131 : REAL(dp), DIMENSION(:), POINTER :: moment_trace_user_ref_point => NULL()
132 : REAL(dp) :: ft_damping = -1.0_dp
133 : REAL(dp) :: ft_t0 = 0.0_dp
134 : ! Index 1 : number of the element, Index 2 : coordinates
135 : ! e.g. if xx and xz elements are to be printed
136 : ! print_pol_elements(1,1) = 1
137 : ! print_pol_elements(1,2) = 1
138 : ! print_pol_elements(2,1) = 1
139 : ! print_pol_elements(2,2) = 3
140 : INTEGER, DIMENSION(:, :), POINTER :: print_pol_elements => NULL()
141 : LOGICAL :: pade_requested = .FALSE.
142 : REAL(dp) :: pade_e_min = 0.0_dp
143 : REAL(dp) :: pade_e_step = 0.02_dp
144 : REAL(dp) :: pade_e_max = 100.0_dp
145 : REAL(dp) :: pade_fit_e_min = 0.0_dp
146 : REAL(dp) :: pade_fit_e_max = 300.0_dp
147 : END TYPE rtp_control_type
148 :
149 : ! **************************************************************************************************
150 : ! \brief Control parameters for DFTB calculations
151 : ! **************************************************************************************************
152 : TYPE dftb_control_type
153 : LOGICAL :: self_consistent = .FALSE.
154 : LOGICAL :: orthogonal_basis = .FALSE.
155 : LOGICAL :: dispersion = .FALSE.
156 : INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
157 : INTEGER :: dispersion_type = 0
158 : INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
159 : INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
160 : INTEGER :: tblite_mixer_solver = tblite_solver_gvd
161 : LOGICAL :: dftb3_diagonal = .FALSE.
162 : LOGICAL :: hb_sr_damp = .FALSE.
163 : REAL(KIND=dp) :: hb_sr_para = 0.0_dp
164 : REAL(KIND=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
165 : REAL(KIND=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
166 : REAL(KIND=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
167 : REAL(KIND=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
168 : REAL(KIND=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
169 : REAL(KIND=dp) :: eps_disp = 0.0_dp
170 : REAL(KIND=dp) :: epscn = 0.0_dp
171 : REAL(KIND=dp) :: exp_pre = 0.0_dp
172 : REAL(KIND=dp) :: scaling = 0.0_dp
173 : REAL(KIND=dp) :: rcdisp = 0.0_dp
174 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
175 : REAL(KIND=dp), DIMENSION(4) :: sd3bj = 0.0_dp
176 : LOGICAL :: do_ewald = .FALSE.
177 : CHARACTER(LEN=default_path_length) :: sk_file_path = ""
178 : CHARACTER(LEN=default_path_length) :: sk_file_list = ""
179 : CHARACTER(LEN=default_string_length), &
180 : DIMENSION(:, :), POINTER :: sk_pair_list => NULL()
181 : CHARACTER(LEN=default_path_length) :: uff_force_field = ""
182 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
183 : END TYPE dftb_control_type
184 :
185 : ! **************************************************************************************************
186 : ! \brief Control parameters for xTB calculations
187 : ! **************************************************************************************************
188 : TYPE xtb_reference_cli_guess_type
189 : LOGICAL :: enabled = .FALSE.
190 : LOGICAL :: efield_active = .FALSE.
191 : LOGICAL :: grad = .FALSE.
192 : INTEGER :: method = tblite_guess_ceh
193 : INTEGER :: solver = tblite_solver_gvd
194 : REAL(KIND=dp), DIMENSION(3) :: efield = 0.0_dp
195 : REAL(KIND=dp) :: electronic_temperature_guess = 0.0_dp
196 : CHARACTER(LEN=default_path_length) :: input_file = ""
197 : CHARACTER(LEN=default_path_length) :: json_file = ""
198 : CHARACTER(LEN=default_string_length) :: input_format = "gen"
199 : END TYPE xtb_reference_cli_guess_type
200 :
201 : TYPE xtb_reference_cli_param_type
202 : LOGICAL :: enabled = .FALSE.
203 : LOGICAL :: method_explicit = .FALSE.
204 : INTEGER :: method = 0
205 : CHARACTER(LEN=default_path_length) :: input_file = ""
206 : CHARACTER(LEN=default_path_length) :: output_file = ""
207 : END TYPE xtb_reference_cli_param_type
208 :
209 : TYPE xtb_reference_cli_fit_type
210 : LOGICAL :: enabled = .FALSE.
211 : LOGICAL :: dry_run = .FALSE.
212 : CHARACTER(LEN=default_path_length) :: copy_file = ""
213 : CHARACTER(LEN=default_path_length) :: input_file = ""
214 : CHARACTER(LEN=default_path_length) :: param_file = ""
215 : END TYPE xtb_reference_cli_fit_type
216 :
217 : TYPE xtb_reference_cli_tagdiff_type
218 : LOGICAL :: enabled = .FALSE.
219 : LOGICAL :: fit = .FALSE.
220 : CHARACTER(LEN=default_path_length) :: actual_file = ""
221 : CHARACTER(LEN=default_path_length) :: reference_file = ""
222 : END TYPE xtb_reference_cli_tagdiff_type
223 :
224 : TYPE xtb_reference_cli_type
225 : LOGICAL :: enabled = .FALSE.
226 : LOGICAL :: check_energy = .TRUE.
227 : LOGICAL :: check_forces = .TRUE.
228 : LOGICAL :: check_virial = .FALSE.
229 : LOGICAL :: keep_files = .FALSE.
230 : LOGICAL :: stop_on_error = .FALSE.
231 : LOGICAL :: efield_active = .FALSE.
232 : LOGICAL :: solvation_active = .FALSE.
233 : INTEGER :: guess = tblite_guess_sad
234 : INTEGER :: solvation_born_kernel = tblite_cli_born_kernel_auto
235 : INTEGER :: solvation_model = tblite_cli_solvation_none
236 : INTEGER :: solvation_state = tblite_cli_solution_state_gsolv
237 : REAL(KIND=dp), DIMENSION(3) :: efield = 0.0_dp
238 : REAL(KIND=dp) :: electronic_temperature_guess = 0.0_dp
239 : REAL(KIND=dp) :: error_limit = 1.0E-8_dp
240 : CHARACTER(LEN=default_path_length) :: program_name = "tblite"
241 : CHARACTER(LEN=default_path_length) :: grad_file = ""
242 : CHARACTER(LEN=default_path_length) :: json_file = ""
243 : CHARACTER(LEN=default_path_length) :: post_processing = ""
244 : CHARACTER(LEN=default_path_length) :: post_processing_output_file = ""
245 : CHARACTER(LEN=default_path_length) :: restart_file = ""
246 : CHARACTER(LEN=default_path_length) :: solvation_solvent = ""
247 : CHARACTER(LEN=default_path_length) :: work_directory = "."
248 : CHARACTER(LEN=default_path_length) :: prefix = "tblite-reference"
249 : CHARACTER(LEN=default_string_length) :: input_format = "gen"
250 : TYPE(xtb_reference_cli_guess_type) :: guess_cli
251 : TYPE(xtb_reference_cli_param_type) :: param_cli
252 : TYPE(xtb_reference_cli_fit_type) :: fit_cli
253 : TYPE(xtb_reference_cli_tagdiff_type) :: tagdiff_cli
254 : END TYPE xtb_reference_cli_type
255 :
256 : TYPE xtb_control_type
257 : !
258 : INTEGER :: gfn_type = 1
259 : !
260 : LOGICAL :: do_ewald = .FALSE.
261 : LOGICAL :: do_tblite = .FALSE.
262 : LOGICAL :: tblite_mixer_damping_explicit = .FALSE.
263 : !
264 : INTEGER :: sto_ng = 0
265 : INTEGER :: h_sto_ng = 0
266 : LOGICAL :: sto_flex = .FALSE.
267 : INTEGER :: tblite_method = 0
268 : INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
269 : INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
270 : INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
271 : INTEGER :: tblite_mixer_solver = tblite_solver_gvd
272 : REAL(KIND=dp) :: tblite_accuracy = 1.0_dp
273 : REAL(KIND=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
274 : REAL(KIND=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
275 : REAL(KIND=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
276 : REAL(KIND=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
277 : REAL(KIND=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
278 : CHARACTER(LEN=default_path_length) :: tblite_param_file = ""
279 : !
280 : INTEGER :: vdw_type = -1
281 : CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
282 : CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
283 : CHARACTER(LEN=default_path_length) :: spinpol_param_file_name = ""
284 : !
285 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
286 : REAL(KIND=dp) :: epscn = 0.0_dp
287 : REAL(KIND=dp) :: rcdisp = 0.0_dp
288 : REAL(KIND=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
289 : REAL(KIND=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
290 : !
291 : REAL(KIND=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
292 : REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp
293 : REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
294 : REAL(KIND=dp) :: ken = 0.0_dp
295 : REAL(KIND=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
296 : REAL(KIND=dp) :: ben = 0.0_dp
297 : REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
298 : REAL(KIND=dp) :: enscale = 0.0_dp
299 : !
300 : LOGICAL :: xb_interaction = .FALSE.
301 : LOGICAL :: do_nonbonded = .FALSE.
302 : LOGICAL :: do_spinpol = .FALSE.
303 : LOGICAL :: coulomb_interaction = .FALSE.
304 : LOGICAL :: coulomb_lr = .FALSE.
305 : LOGICAL :: tb3_interaction = .FALSE.
306 : LOGICAL :: check_atomic_charges = .FALSE.
307 : LOGICAL :: var_dipole = .FALSE.
308 : !
309 : REAL(KIND=dp) :: xb_radius = 0.0_dp
310 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
311 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
312 : !
313 : CHARACTER(LEN=default_string_length), &
314 : DIMENSION(:, :), POINTER :: kab_param => NULL()
315 : INTEGER, DIMENSION(:, :), POINTER :: kab_types => NULL()
316 : INTEGER :: kab_nval = 0
317 : REAL(KIND=dp), DIMENSION(:), POINTER :: kab_vals => NULL()
318 : !
319 : INTEGER, DIMENSION(:), POINTER :: spinpol_type => NULL()
320 : REAL(KIND=dp), DIMENSION(:, :), &
321 : POINTER :: spinpol_vals => NULL()
322 : !
323 : TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
324 : REAL(KIND=dp) :: eps_pair = 0.0_dp
325 : REAL(KIND=dp), DIMENSION(:, :), &
326 : POINTER :: rcpair => NULL()
327 : !
328 : ! SRB terms
329 : REAL(KIND=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
330 : REAL(KIND=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
331 : !
332 : ! EN shift in EEQ (molecular=1 or crystaline=2)
333 : INTEGER :: enshift_type = 1
334 : TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
335 : TYPE(xtb_reference_cli_type) :: reference_cli
336 : END TYPE xtb_control_type
337 :
338 : ! **************************************************************************************************
339 : ! \brief Control parameters for semi empirical calculations
340 : ! **************************************************************************************************
341 : TYPE semi_empirical_control_type
342 : LOGICAL :: orthogonal_basis = .FALSE.
343 : LOGICAL :: analytical_gradients = .FALSE.
344 : LOGICAL :: force_kdsod_EX = .FALSE.
345 : LOGICAL :: do_ewald = .FALSE., do_ewald_r3 = .FALSE., do_ewald_gks = .FALSE.
346 : INTEGER :: integral_screening = 0, periodic_type = 0
347 : INTEGER :: max_multipole = 0
348 : INTEGER :: ga_ncells = 0
349 : REAL(KIND=dp) :: delta = 0.0_dp
350 : ! Dispersion pair potential
351 : LOGICAL :: dispersion = .FALSE.
352 : REAL(KIND=dp) :: rcdisp = 0.0_dp
353 : REAL(KIND=dp) :: epscn = 0.0_dp
354 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
355 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
356 : ! Parameters controlling the evaluation of the integrals
357 : REAL(KIND=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
358 : REAL(KIND=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
359 : REAL(KIND=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
360 : REAL(KIND=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
361 : END TYPE semi_empirical_control_type
362 :
363 : ! **************************************************************************************************
364 : ! \brief Control parameters for GAPW method within QUICKSTEP ***
365 : ! **************************************************************************************************
366 : TYPE gapw_control_type
367 : INTEGER :: basis_1c = 0
368 : REAL(KIND=dp) :: eps_fit = 0.0_dp, &
369 : eps_iso = 0.0_dp, &
370 : eps_Vrho0 = 0.0_dp, &
371 : eps_svd = 0.0_dp, &
372 : eps_cpc = 0.0_dp
373 : INTEGER :: ladd_rho0 = 0, &
374 : lmax_rho0 = 0, &
375 : lmax_sphere = 0, &
376 : quadrature = 0
377 : LOGICAL :: accurate_xcint = .FALSE.
378 : INTEGER :: oweights = 0
379 : REAL(KIND=dp) :: aweights = 0.0_dp
380 : REAL(KIND=dp), DIMENSION(:), POINTER :: aw => NULL()
381 : LOGICAL :: alpha0_hard_from_input = .FALSE., &
382 : force_paw = .FALSE., &
383 : non_paw_atoms = .FALSE., &
384 : nopaw_as_gpw = .FALSE.
385 : REAL(KIND=dp) :: alpha0_hard = 0.0_dp
386 : REAL(KIND=dp) :: max_rad_local = 0.0_dp
387 : END TYPE gapw_control_type
388 :
389 : ! **************************************************************************************************
390 : ! \brief parameters for calculations involving a time dependent electric field
391 : ! **************************************************************************************************
392 : TYPE efield_type
393 : REAL(KIND=dp) :: actual_time = 0.0_dp
394 : REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation => NULL()
395 : INTEGER :: envelop_id = 0
396 : REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars => NULL()
397 : INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => NULL()
398 : REAL(KIND=dp) :: strength = 0.0_dp
399 : REAL(KIND=dp) :: amplitude = 0.0_dp
400 : REAL(KIND=dp) :: phase_offset = 0.0_dp
401 : REAL(KIND=dp) :: wavelength = 0.0_dp
402 : REAL(KIND=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
403 : END TYPE efield_type
404 :
405 : TYPE efield_p_type
406 : TYPE(efield_type), POINTER :: efield => NULL()
407 : END TYPE efield_p_type
408 :
409 : ! **************************************************************************************************
410 : ! \brief parameters for calculations involving a time dependent electric field
411 : ! **************************************************************************************************
412 : TYPE period_efield_type
413 : LOGICAL :: displacement_field = .FALSE.
414 : REAL(KIND=dp), DIMENSION(3) :: polarisation = 0.0_dp
415 : REAL(KIND=dp), DIMENSION(3) :: d_filter = 0.0_dp
416 : REAL(KIND=dp) :: strength = 0.0_dp
417 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
418 : INTEGER :: start_frame = 0
419 : INTEGER :: end_frame = -1
420 : END TYPE period_efield_type
421 :
422 : ! **************************************************************************************************
423 : ! \brief some parameters useful for mulliken_restraints
424 : ! **************************************************************************************************
425 : TYPE mulliken_restraint_type
426 : REAL(KIND=dp) :: strength = 0.0_dp
427 : REAL(KIND=dp) :: TARGET = 0.0_dp
428 : INTEGER :: natoms = 0
429 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
430 : END TYPE mulliken_restraint_type
431 :
432 : ! **************************************************************************************************
433 : ! \brief some parameters useful for ddapc_restraints
434 : ! **************************************************************************************************
435 : TYPE ddapc_restraint_type
436 : INTEGER :: ref_count = 0
437 : REAL(KIND=dp) :: strength = 0.0_dp
438 : REAL(KIND=dp) :: TARGET = 0.0_dp
439 : REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
440 : INTEGER :: functional_form = 0
441 : INTEGER :: natoms = 0
442 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
443 : REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
444 : INTEGER :: density_type = 0
445 : END TYPE ddapc_restraint_type
446 :
447 : ! **************************************************************************************************
448 : ! \brief some parameters useful for s2_restraints
449 : ! **************************************************************************************************
450 : TYPE s2_restraint_type
451 : REAL(KIND=dp) :: strength = 0.0_dp
452 : REAL(KIND=dp) :: TARGET = 0.0_dp
453 : REAL(KIND=dp) :: s2_order_p = 0.0_dp
454 : INTEGER :: functional_form = 0
455 : END TYPE s2_restraint_type
456 :
457 : ! **************************************************************************************************
458 : ! \brief some parameters useful for auxiliary density matrix method
459 : ! **************************************************************************************************
460 : TYPE admm_block_type
461 : INTEGER, DIMENSION(:), ALLOCATABLE :: list
462 : END TYPE admm_block_type
463 :
464 : TYPE admm_control_type
465 : REAL(KIND=dp) :: eps_filter = 0.0_dp
466 : INTEGER :: admm_type = 0
467 : INTEGER :: purification_method = 0
468 : INTEGER :: method = 0
469 : LOGICAL :: charge_constrain = .FALSE.
470 : INTEGER :: scaling_model = 0
471 : INTEGER :: aux_exch_func = 0
472 : LOGICAL :: aux_exch_func_param = .FALSE.
473 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
474 : TYPE(admm_block_type), DIMENSION(:), &
475 : ALLOCATABLE :: blocks
476 : END TYPE admm_control_type
477 :
478 : ! **************************************************************************************************
479 : ! \brief Parameters for external potential
480 : ! **************************************************************************************************
481 : TYPE expot_control_type
482 : LOGICAL :: read_from_cube = .FALSE.
483 : LOGICAL :: maxwell_solver = .FALSE.
484 : LOGICAL :: static = .FALSE.
485 : REAL(KIND=dp) :: scaling_factor = 0.0_dp
486 : END TYPE expot_control_type
487 :
488 : ! **************************************************************************************************
489 : ! \brief Parameters useful for Maxwell equation evaluation of external potential
490 : ! **************************************************************************************************
491 : TYPE maxwell_control_type
492 : LOGICAL :: log_test = .FALSE.
493 : INTEGER :: int_test = 0
494 : REAL(KIND=dp) :: real_test = 0.0_dp
495 : END TYPE maxwell_control_type
496 :
497 : ! **************************************************************************************************
498 : ! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
499 : ! eps_pgf_orb: Cutoff value for the interaction of the primitive
500 : ! Gaussian-type functions (primitive basis functions).
501 : ! **************************************************************************************************
502 : TYPE qs_control_type
503 : INTEGER :: method_id = 0
504 : REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
505 : eps_kg_orb = 0.0_dp, &
506 : eps_pgf_orb = 0.0_dp, &
507 : eps_ppl = 0.0_dp, &
508 : eps_ppnl = 0.0_dp, &
509 : eps_rho_gspace = 0.0_dp, &
510 : eps_rho_rspace = 0.0_dp, &
511 : eps_filter_matrix = 0.0_dp, &
512 : eps_gvg_rspace = 0.0_dp, &
513 : progression_factor = 0.0_dp, &
514 : relative_cutoff = 0.0_dp
515 : LOGICAL :: do_almo_scf = .FALSE.
516 : LOGICAL :: do_ls_scf = .FALSE.
517 : LOGICAL :: do_kg = .FALSE.
518 : LOGICAL :: commensurate_mgrids = .FALSE.
519 : LOGICAL :: realspace_mgrids = .FALSE.
520 : LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
521 : LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
522 : LOGICAL :: lri_optbas = .FALSE.
523 : LOGICAL :: ofgpw = .FALSE.
524 : LOGICAL :: dftb = .FALSE.
525 : LOGICAL :: xtb = .FALSE.
526 : LOGICAL :: semi_empirical = .FALSE.
527 : LOGICAL :: mulliken_restraint = .FALSE.
528 : LOGICAL :: ddapc_restraint = .FALSE.
529 : LOGICAL :: ddapc_restraint_is_spin = .FALSE.
530 : LOGICAL :: ddapc_explicit_potential = .FALSE.
531 : LOGICAL :: cdft = .FALSE.
532 : LOGICAL :: et_coupling_calc = .FALSE.
533 : LOGICAL :: s2_restraint = .FALSE.
534 : INTEGER :: do_ppl_method = 0
535 : INTEGER :: wf_interpolation_method_nr = 0
536 : INTEGER :: wf_extrapolation_order = 0
537 : INTEGER :: periodicity = 0
538 : REAL(KIND=dp) :: pairlist_radius = 0.0_dp
539 : REAL(KIND=dp) :: cutoff = 0.0_dp
540 : REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
541 : TYPE(mulliken_restraint_type), &
542 : POINTER :: mulliken_restraint_control => NULL()
543 : TYPE(ddapc_restraint_type), &
544 : DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
545 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
546 : TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
547 : TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
548 : TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
549 : TYPE(semi_empirical_control_type), &
550 : POINTER :: se_control => NULL()
551 : TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
552 : TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
553 : LOGICAL :: skip_load_balance_distributed = .FALSE.
554 : ! Types of subsystems for embedding
555 : LOGICAL :: ref_embed_subsys = .FALSE.
556 : LOGICAL :: cluster_embed_subsys = .FALSE.
557 : LOGICAL :: high_level_embed_subsys = .FALSE.
558 : LOGICAL :: dfet_embedded = .FALSE.
559 : LOGICAL :: dmfet_embedded = .FALSE.
560 : END TYPE qs_control_type
561 :
562 : ! **************************************************************************************************
563 : ! \brief Control parameters for the SCCS models
564 : ! **************************************************************************************************
565 : TYPE sccs_control_type
566 : LOGICAL :: sccs_activated = .FALSE., &
567 : saa_activated = .FALSE.
568 : INTEGER :: derivative_method = 0, &
569 : max_iter = 0, &
570 : method_id = 0
571 : REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
572 : beta = 0.0_dp, &
573 : beta_solvent = 0.0_dp, &
574 : delta_rho = 0.0_dp, &
575 : eps_sccs = 0.0_dp, &
576 : eps_scf = 0.0_dp, &
577 : epsilon_solvent = 0.0_dp, &
578 : gamma_solvent = 0.0_dp, &
579 : mixing = 0.0_dp, &
580 : rho_zero = 0.0_dp, &
581 : rho_max = 0.0_dp, &
582 : rho_min = 0.0_dp, &
583 : f0 = 0.0_dp, &
584 : delta_eta = 0.0_dp, &
585 : alpha_zeta = 0.0_dp, &
586 : delta_zeta = 0.0_dp, &
587 : R_solv = 0.0_dp
588 : END TYPE sccs_control_type
589 :
590 : ! **************************************************************************************************
591 : ! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
592 : ! \par ATTRIBUTES
593 : ! \par NOTES
594 : ! **************************************************************************************************
595 : TYPE stda_control_type
596 : LOGICAL :: do_ewald = .FALSE.
597 : LOGICAL :: do_exchange = .FALSE.
598 : REAL(KIND=dp) :: hfx_fraction = 0.0_dp
599 : REAL(KIND=dp) :: eps_td_filter = 0.0_dp
600 : REAL(KIND=dp) :: mn_alpha = 0.0_dp
601 : REAL(KIND=dp) :: mn_beta = 0.0_dp
602 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
603 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
604 : END TYPE stda_control_type
605 :
606 : ! **************************************************************************************************
607 : ! \brief Control parameters for smeared occupation
608 : ! \par ATTRIBUTES
609 : ! \par NOTES
610 : ! **************************************************************************************************
611 : TYPE smeared_type
612 : REAL(KIND=dp), DIMENSION(:), POINTER :: fermia => NULL()
613 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: fermib => NULL()
614 : END TYPE smeared_type
615 :
616 : ! **************************************************************************************************
617 : ! \brief Control parameters for the planar averaged Hartree potential
618 : ! **************************************************************************************************
619 : TYPE paep_control_type
620 : INTEGER :: surf_normal = 0
621 : END TYPE paep_control_type
622 :
623 : ! **************************************************************************************************
624 : ! \brief Control parameters for the planar counter charge density
625 : ! **************************************************************************************************
626 : TYPE pcc_control_type
627 : INTEGER :: surf_normal = 0
628 : REAL(KIND=dp) :: dist_edge = 0.0_dp, &
629 : gau_a = 0.0_dp, &
630 : gau_c = 0.0_dp, &
631 : charge = 0.0_dp
632 : END TYPE pcc_control_type
633 :
634 : ! **************************************************************************************************
635 : ! \brief Control parameters for a Time-Dependent DFT calculation.
636 : ! **************************************************************************************************
637 : TYPE tddfpt2_control_type
638 : !> compute TDDFPT excitation energies and oscillator strengths
639 : LOGICAL :: enabled = .FALSE.
640 : !> number of excited states to converge
641 : INTEGER :: nstates = 0
642 : !> maximal number of iterations to be performed
643 : INTEGER :: niters = 0
644 : !> maximal number of Krylov space vectors
645 : INTEGER :: nkvs = 0
646 : !> number of unoccupied (virtual) molecular orbitals to consider
647 : INTEGER :: nlumo = 0
648 : !> minimal number of MPI processes to be used per excited state
649 : INTEGER :: nprocs = 0
650 : !> type of kernel function/approximation to use
651 : INTEGER :: kernel = 0
652 : !> type of spin excitations to compute
653 : INTEGER :: spinflip = 0
654 : !> for full kernel, do we have HFX/ADMM
655 : LOGICAL :: do_hfx = .FALSE.
656 : LOGICAL :: do_admm = .FALSE.
657 : !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
658 : LOGICAL :: do_hfxsr = .FALSE.
659 : LOGICAL :: hfxsr_re_int = .TRUE.
660 : INTEGER :: hfxsr_primbas = 0
661 : LOGICAL :: do_hfxlr = .FALSE.
662 : REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
663 : LOGICAL :: do_exck = .FALSE.
664 : !> options used in sTDA calculation (Kernel)
665 : TYPE(stda_control_type) :: stda_control = stda_control_type()
666 : !> algorithm to correct orbital energies
667 : INTEGER :: oe_corr = 0
668 : !> eigenvalue shifts
669 : REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
670 : !> active orbitals
671 : INTEGER, DIMENSION(2) :: nactive = -1
672 : !> target accuracy
673 : REAL(kind=dp) :: conv = 0.0_dp
674 : !> the smallest excitation amplitude to print
675 : REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
676 : !> threshold which controls when two wave functions considered to be orthogonal:
677 : !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
678 : REAL(kind=dp) :: orthogonal_eps = 0.0_dp
679 : !> read guess wave functions from restart file if exists
680 : LOGICAL :: is_restart = .FALSE.
681 : !> compute triplet excited states using spin-unpolarised molecular orbitals
682 : LOGICAL :: rks_triplets = .FALSE.
683 : !> local resolution of identity for Coulomb contribution
684 : LOGICAL :: do_lrigpw = .FALSE.
685 : !> smeared occupation
686 : LOGICAL :: do_smearing = .FALSE.
687 : !> dynamical correlation
688 : LOGICAL :: do_bse = .FALSE.
689 : LOGICAL :: do_bse_w_only = .FALSE.
690 : LOGICAL :: do_bse_gw_only = .FALSE.
691 : ! automatic generation of auxiliary basis for LRI-TDDFT
692 : INTEGER :: auto_basis_p_lri_aux = 1
693 : !> use symmetric definition of ADMM Kernel correction
694 : LOGICAL :: admm_symm = .FALSE.
695 : !> Use/Ignore possible ADMM Kernel XC correction
696 : LOGICAL :: admm_xc_correction = .FALSE.
697 : ! Compute exciton descriptors
698 : LOGICAL :: do_exciton_descriptors = .FALSE.
699 : LOGICAL :: do_directional_exciton_descriptors = .FALSE.
700 : LOGICAL :: do_directional_exciton_crosscorrelation = .FALSE.
701 : !
702 : ! DIPOLE_MOMENTS subsection
703 : !
704 : ! form of the dipole operator used to compute oscillator strengths
705 : INTEGER :: dipole_form = 0
706 : !> type of the reference point used for calculation of electrostatic dipole moments
707 : INTEGER :: dipole_reference = 0
708 : !> user-defined reference point
709 : REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
710 : !
711 : ! SOC subsection
712 : LOGICAL :: do_soc = .FALSE.
713 : !
714 : ! MGRID subsection
715 : !
716 : !> number of plain-wave grids
717 : INTEGER :: mgrid_ngrids = 0
718 : !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
719 : LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
720 : !> signals that MGRID section has been explicitly given. Other mgrid_* variables
721 : !> are not initialised when it is equal to .FALSE. as in this case the default
722 : !> set of plain-wave grids will be used
723 : LOGICAL :: mgrid_is_explicit = .FALSE.
724 : !> same as qs_control%realspace_mgrids
725 : LOGICAL :: mgrid_realspace_mgrids = .FALSE.
726 : !> do not perform load balancing
727 : LOGICAL :: mgrid_skip_load_balance = .FALSE.
728 : !> cutoff value at the finest grid level
729 : REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
730 : !> cutoff at the next grid level will be smaller then the cutoff
731 : !> at the current grid by this number of times
732 : REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
733 : !> cutoff that determines to which grid a particular Gaussian function will be mapped
734 : REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
735 : !> manually provided the list of cutoff values for each grid level
736 : !> (when it is null(), the cutoff values will be assigned automatically)
737 : REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
738 : !> Parameter for smeared occupation TDA
739 : TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => NULL()
740 : END TYPE tddfpt2_control_type
741 :
742 : ! **************************************************************************************************
743 : !> \brief
744 : ! **************************************************************************************************
745 : TYPE rixs_control_type
746 :
747 : LOGICAL :: enabled = .FALSE.
748 : INTEGER :: core_states = 0
749 : INTEGER :: valence_states = 0
750 :
751 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
752 : TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => NULL()
753 :
754 : END TYPE rixs_control_type
755 :
756 : ! **************************************************************************************************
757 : ! \brief Control parameters for a DFT calculation
758 : ! \par History
759 : ! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
760 : ! **************************************************************************************************
761 : TYPE dft_control_type
762 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
763 : TYPE(period_efield_type), POINTER :: period_efield => NULL()
764 : TYPE(qs_control_type), POINTER :: qs_control => NULL()
765 : TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
766 : TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
767 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
768 : TYPE(rixs_control_type), POINTER :: rixs_control => NULL()
769 : TYPE(xas_control_type), POINTER :: xas_control => NULL()
770 : TYPE(expot_control_type), POINTER :: expot_control => NULL()
771 : TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
772 : TYPE(smeagol_control_type), POINTER :: smeagol_control => NULL()
773 : TYPE(paep_control_type), POINTER :: paep_control => NULL()
774 : TYPE(pcc_control_type), POINTER :: pcc_control => NULL()
775 : TYPE(efield_p_type), POINTER, &
776 : DIMENSION(:) :: efield_fields => NULL()
777 : TYPE(hairy_probes_type), POINTER, &
778 : DIMENSION(:) :: probe => NULL()
779 : INTEGER :: nspins = 0, &
780 : charge = 0, &
781 : multiplicity = 0, &
782 : sic_method_id = 0, &
783 : plus_u_method_id = 0, &
784 : dir_surf_dip = 0, &
785 : nimages = 1
786 : INTEGER :: sic_list_id = 0
787 : INTEGER :: auto_basis_ri_aux = 1, &
788 : auto_basis_aux_fit = 1, &
789 : auto_basis_lri_aux = 1, &
790 : auto_basis_p_lri_aux = 1, &
791 : auto_basis_ri_hxc = 1, &
792 : auto_basis_ri_xas = 1, &
793 : auto_basis_ri_hfx = 1, &
794 : localize_each = 1, &
795 : mtlr_ikind = 1, &
796 : mtlr_initialization_mode = mtlr_initialization_unresolved, &
797 : max_mtlr_iter = 10
798 : REAL(KIND=dp) :: eps_u_j_loop = 0.01_dp, &
799 : relax_multiplicity = 0.0_dp, &
800 : sic_scaling_a = 0.0_dp, &
801 : sic_scaling_b = 0.0_dp, &
802 : pos_dir_surf_dip = 0.0_dp, &
803 : perturbation_strength = 0.0_dp, &
804 : trq(2) = 0.0_dp, &
805 : vhxc(2) = 0.0_dp
806 : LOGICAL :: do_xas_calculation = .FALSE., &
807 : do_xas_tdp_calculation = .FALSE., &
808 : drho_by_collocation = .FALSE., &
809 : use_kinetic_energy_density = .FALSE., &
810 : restricted = .FALSE., &
811 : roks = .FALSE., &
812 : uks = .FALSE., &
813 : lsd = .FALSE., &
814 : dft_plus_u = .FALSE., &
815 : mtlr_u_j = .FALSE., &
816 : mtlr_reference_scf = .FALSE., &
817 : mtlr_reference_scf_explicit = .FALSE., &
818 : apply_efield = .FALSE., &
819 : apply_efield_field = .FALSE., &
820 : apply_vector_potential = .FALSE., &
821 : apply_period_efield = .FALSE., &
822 : apply_external_potential = .FALSE., &
823 : eval_external_potential = .FALSE., &
824 : do_admm = .FALSE., &
825 : do_admm_dm = .FALSE., &
826 : do_admm_mo = .FALSE., &
827 : smear = .FALSE., &
828 : low_spin_roks = .FALSE., &
829 : apply_external_density = .FALSE., &
830 : read_external_density = .FALSE., &
831 : apply_external_vxc = .FALSE., &
832 : read_external_vxc = .FALSE., &
833 : correct_surf_dip = .FALSE., &
834 : surf_dip_correct_switch = .FALSE., &
835 : switch_surf_dip = .FALSE., &
836 : correct_el_density_dip = .FALSE., &
837 : do_sccs = .FALSE., &
838 : apply_embed_pot = .FALSE., &
839 : apply_dmfet_pot = .FALSE., &
840 : hairy_probes = .FALSE., &
841 : do_paep = .FALSE., &
842 : do_pcc = .FALSE., &
843 : ! If true, then no other XC functionals are allowed
844 : use_gauxc = .FALSE., &
845 : mtlr_dft_with_perturbation = .FALSE.
846 : END TYPE dft_control_type
847 :
848 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
849 :
850 : ! Public data types
851 :
852 : PUBLIC :: dft_control_type, &
853 : qs_control_type, &
854 : gapw_control_type, &
855 : tddfpt2_control_type, &
856 : rixs_control_type, &
857 : proj_mo_type, &
858 : efield_type, &
859 : mulliken_restraint_type, &
860 : ddapc_restraint_type, &
861 : dftb_control_type, &
862 : xtb_control_type, &
863 : xtb_reference_cli_type, &
864 : semi_empirical_control_type, &
865 : s2_restraint_type, &
866 : admm_control_type, &
867 : maxwell_control_type, &
868 : expot_control_type, &
869 : rtp_control_type, &
870 : sccs_control_type, &
871 : stda_control_type, &
872 : smeared_type, &
873 : hairy_probes_type, &
874 : paep_control_type, &
875 : pcc_control_type
876 :
877 : ! Public subroutines
878 :
879 : PUBLIC :: dft_control_release, &
880 : dft_control_create, &
881 : admm_control_create, &
882 : admm_control_release, &
883 : maxwell_control_create, &
884 : expot_control_create, &
885 : ddapc_control_create, &
886 : rixs_control_create, &
887 : rixs_control_release
888 :
889 : CONTAINS
890 :
891 : ! **************************************************************************************************
892 : !> \brief create the mulliken_restraint_type
893 : !> \param mulliken_restraint_control ...
894 : !> \par History
895 : !> 02.2005 created [Joost VandeVondele]
896 : ! **************************************************************************************************
897 9142 : SUBROUTINE mulliken_control_create(mulliken_restraint_control)
898 : TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
899 :
900 9142 : mulliken_restraint_control%strength = 0.1_dp
901 9142 : mulliken_restraint_control%target = 1.0_dp
902 : mulliken_restraint_control%natoms = 0
903 : NULLIFY (mulliken_restraint_control%atoms)
904 9142 : END SUBROUTINE mulliken_control_create
905 :
906 : ! **************************************************************************************************
907 : !> \brief release the mulliken_restraint_type
908 : !> \param mulliken_restraint_control ...
909 : !> \par History
910 : !> 02.2005 created [Joost VandeVondele]
911 : ! **************************************************************************************************
912 9142 : SUBROUTINE mulliken_control_release(mulliken_restraint_control)
913 : TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
914 :
915 9142 : IF (ASSOCIATED(mulliken_restraint_control%atoms)) THEN
916 2 : DEALLOCATE (mulliken_restraint_control%atoms)
917 : END IF
918 9142 : mulliken_restraint_control%strength = 0.0_dp
919 9142 : mulliken_restraint_control%target = 0.0_dp
920 9142 : mulliken_restraint_control%natoms = 0
921 9142 : END SUBROUTINE mulliken_control_release
922 :
923 : ! **************************************************************************************************
924 : !> \brief create the ddapc_restraint_type
925 : !> \param ddapc_restraint_control ...
926 : !> \par History
927 : !> 02.2006 created [Joost VandeVondele]
928 : ! **************************************************************************************************
929 18 : SUBROUTINE ddapc_control_create(ddapc_restraint_control)
930 : TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
931 :
932 : ddapc_restraint_control%density_type = do_full_density
933 18 : ddapc_restraint_control%strength = 0.1_dp
934 : ddapc_restraint_control%ddapc_order_p = 0.0_dp
935 18 : ddapc_restraint_control%functional_form = -1
936 18 : ddapc_restraint_control%target = 1.0_dp
937 : ddapc_restraint_control%natoms = 0
938 : NULLIFY (ddapc_restraint_control%atoms)
939 : NULLIFY (ddapc_restraint_control%coeff)
940 :
941 18 : END SUBROUTINE ddapc_control_create
942 :
943 : ! **************************************************************************************************
944 : !> \brief release the ddapc_restraint_type
945 : !> \param ddapc_restraint_control ...
946 : !> \par History
947 : !> 02.2006 created [Joost VandeVondele]
948 : ! **************************************************************************************************
949 18 : SUBROUTINE ddapc_control_release(ddapc_restraint_control)
950 : TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
951 :
952 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) THEN
953 18 : DEALLOCATE (ddapc_restraint_control%atoms)
954 : END IF
955 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) THEN
956 18 : DEALLOCATE (ddapc_restraint_control%coeff)
957 : END IF
958 18 : ddapc_restraint_control%strength = 0.0_dp
959 18 : ddapc_restraint_control%target = 0.0_dp
960 18 : ddapc_restraint_control%natoms = 0
961 18 : END SUBROUTINE ddapc_control_release
962 :
963 : ! **************************************************************************************************
964 : !> \brief create the s2_restraint_type
965 : !> \param s2_restraint_control ...
966 : !> \par History
967 : !> 03.2006 created [Joost VandeVondele]
968 : ! **************************************************************************************************
969 9142 : SUBROUTINE s2_control_create(s2_restraint_control)
970 : TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
971 :
972 9142 : s2_restraint_control%strength = 0.1_dp
973 : s2_restraint_control%s2_order_p = 0.0_dp
974 9142 : s2_restraint_control%functional_form = -1
975 9142 : s2_restraint_control%target = 1.0_dp
976 9142 : END SUBROUTINE s2_control_create
977 :
978 : ! **************************************************************************************************
979 : !> \brief release the s2_restraint_type
980 : !> \param s2_restraint_control ...
981 : !> \par History
982 : !> 03.2006 created [Joost VandeVondele]
983 : ! **************************************************************************************************
984 9142 : SUBROUTINE s2_control_release(s2_restraint_control)
985 : TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
986 :
987 9142 : s2_restraint_control%strength = 0.0_dp
988 9142 : s2_restraint_control%target = 0.0_dp
989 9142 : END SUBROUTINE s2_control_release
990 :
991 : ! **************************************************************************************************
992 : !> \brief allocates and perform a very basic initialization
993 : !> \param dft_control the object to create
994 : !> \par History
995 : !> 02.2003 created [fawzi]
996 : !> \author fawzi
997 : ! **************************************************************************************************
998 54852 : SUBROUTINE dft_control_create(dft_control)
999 : TYPE(dft_control_type), INTENT(OUT) :: dft_control
1000 :
1001 : NULLIFY (dft_control%xas_control)
1002 : NULLIFY (dft_control%qs_control)
1003 : NULLIFY (dft_control%tddfpt2_control)
1004 : NULLIFY (dft_control%rixs_control)
1005 : NULLIFY (dft_control%efield_fields)
1006 : NULLIFY (dft_control%period_efield)
1007 : NULLIFY (dft_control%admm_control)
1008 : NULLIFY (dft_control%expot_control)
1009 : NULLIFY (dft_control%maxwell_control)
1010 : NULLIFY (dft_control%smeagol_control)
1011 : NULLIFY (dft_control%rtp_control)
1012 : NULLIFY (dft_control%sccs_control)
1013 : NULLIFY (dft_control%probe)
1014 : NULLIFY (dft_control%paep_control)
1015 : NULLIFY (dft_control%pcc_control)
1016 : dft_control%do_sccs = .FALSE.
1017 : dft_control%apply_embed_pot = .FALSE.
1018 : dft_control%apply_dmfet_pot = .FALSE.
1019 : dft_control%hairy_probes = .FALSE.
1020 : dft_control%do_pcc = .FALSE.
1021 : dft_control%do_paep = .FALSE.
1022 9142 : CALL qs_control_create(dft_control%qs_control)
1023 9142 : CALL tddfpt2_control_create(dft_control%tddfpt2_control)
1024 9142 : CALL rixs_control_create(dft_control%rixs_control)
1025 9142 : CALL smeagol_control_create(dft_control%smeagol_control)
1026 9142 : END SUBROUTINE dft_control_create
1027 :
1028 : ! **************************************************************************************************
1029 : !> \brief ...
1030 : !> \param dft_control ...
1031 : !> \par History
1032 : !> 02.2003 created [fawzi]
1033 : !> \author fawzi
1034 : ! **************************************************************************************************
1035 9142 : SUBROUTINE dft_control_release(dft_control)
1036 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1037 :
1038 : INTEGER :: i
1039 :
1040 9142 : CALL qs_control_release(dft_control%qs_control)
1041 9142 : CALL tddfpt2_control_release(dft_control%tddfpt2_control)
1042 9142 : CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
1043 9142 : IF (ASSOCIATED(dft_control%xas_control)) THEN
1044 42 : CALL xas_control_release(dft_control%xas_control)
1045 42 : DEALLOCATE (dft_control%xas_control)
1046 : END IF
1047 9142 : CALL admm_control_release(dft_control%admm_control)
1048 9142 : CALL expot_control_release(dft_control%expot_control)
1049 9142 : CALL maxwell_control_release(dft_control%maxwell_control)
1050 9142 : CALL smeagol_control_release(dft_control%smeagol_control)
1051 9142 : CALL efield_fields_release(dft_control%efield_fields)
1052 9142 : IF (ASSOCIATED(dft_control%probe)) THEN
1053 12 : DO i = 1, SIZE(dft_control%probe)
1054 12 : DEALLOCATE (dft_control%probe(i)%atom_ids)
1055 : END DO
1056 4 : DEALLOCATE (dft_control%probe)
1057 : END IF
1058 9142 : IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
1059 9142 : IF (ASSOCIATED(dft_control%period_efield)) THEN
1060 76 : DEALLOCATE (dft_control%period_efield)
1061 : END IF
1062 9142 : IF (ASSOCIATED(dft_control%rtp_control)) THEN
1063 324 : CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
1064 324 : DEALLOCATE (dft_control%rtp_control)
1065 : END IF
1066 9142 : IF (ASSOCIATED(dft_control%pcc_control)) DEALLOCATE (dft_control%pcc_control)
1067 9142 : IF (ASSOCIATED(dft_control%paep_control)) DEALLOCATE (dft_control%paep_control)
1068 :
1069 9142 : END SUBROUTINE dft_control_release
1070 :
1071 : ! **************************************************************************************************
1072 : !> \brief ...
1073 : !> \param qs_control ...
1074 : ! **************************************************************************************************
1075 9142 : SUBROUTINE qs_control_create(qs_control)
1076 : TYPE(qs_control_type), POINTER :: qs_control
1077 :
1078 9142 : CPASSERT(.NOT. ASSOCIATED(qs_control))
1079 36568 : ALLOCATE (qs_control)
1080 :
1081 : NULLIFY (qs_control%e_cutoff)
1082 : NULLIFY (qs_control%gapw_control)
1083 : NULLIFY (qs_control%mulliken_restraint_control)
1084 : NULLIFY (qs_control%ddapc_restraint_control)
1085 : NULLIFY (qs_control%s2_restraint_control)
1086 : NULLIFY (qs_control%se_control)
1087 : NULLIFY (qs_control%dftb_control)
1088 : NULLIFY (qs_control%xtb_control)
1089 : NULLIFY (qs_control%cdft_control)
1090 : NULLIFY (qs_control%ddapc_restraint_control)
1091 :
1092 9142 : ALLOCATE (qs_control%mulliken_restraint_control)
1093 9142 : CALL mulliken_control_create(qs_control%mulliken_restraint_control)
1094 9142 : ALLOCATE (qs_control%s2_restraint_control)
1095 9142 : CALL s2_control_create(qs_control%s2_restraint_control)
1096 9142 : ALLOCATE (qs_control%gapw_control)
1097 9142 : CALL se_control_create(qs_control%se_control)
1098 9142 : CALL dftb_control_create(qs_control%dftb_control)
1099 9142 : CALL xtb_control_create(qs_control%xtb_control)
1100 27426 : ALLOCATE (qs_control%cdft_control)
1101 9142 : CALL cdft_control_create(qs_control%cdft_control)
1102 9142 : END SUBROUTINE qs_control_create
1103 :
1104 : ! **************************************************************************************************
1105 : !> \brief ...
1106 : !> \param qs_control ...
1107 : ! **************************************************************************************************
1108 9142 : SUBROUTINE qs_control_release(qs_control)
1109 : TYPE(qs_control_type), POINTER :: qs_control
1110 :
1111 : INTEGER :: i
1112 :
1113 9142 : IF (ASSOCIATED(qs_control)) THEN
1114 9142 : CALL mulliken_control_release(qs_control%mulliken_restraint_control)
1115 9142 : DEALLOCATE (qs_control%mulliken_restraint_control)
1116 9142 : CALL s2_control_release(qs_control%s2_restraint_control)
1117 9142 : DEALLOCATE (qs_control%s2_restraint_control)
1118 9142 : CALL se_control_release(qs_control%se_control)
1119 9142 : CALL dftb_control_release(qs_control%dftb_control)
1120 9142 : CALL xtb_control_release(qs_control%xtb_control)
1121 9142 : IF (ASSOCIATED(qs_control%cdft_control)) THEN
1122 9142 : CALL cdft_control_release(qs_control%cdft_control)
1123 9142 : DEALLOCATE (qs_control%cdft_control)
1124 : END IF
1125 :
1126 9142 : IF (ASSOCIATED(qs_control%e_cutoff)) THEN
1127 9142 : DEALLOCATE (qs_control%e_cutoff)
1128 : END IF
1129 9142 : IF (ASSOCIATED(qs_control%gapw_control)) THEN
1130 9142 : IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
1131 288 : DEALLOCATE (qs_control%gapw_control%aw)
1132 : END IF
1133 9142 : DEALLOCATE (qs_control%gapw_control)
1134 : END IF
1135 9142 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
1136 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
1137 32 : CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
1138 : END DO
1139 14 : DEALLOCATE (qs_control%ddapc_restraint_control)
1140 : END IF
1141 9142 : DEALLOCATE (qs_control)
1142 : END IF
1143 9142 : END SUBROUTINE qs_control_release
1144 :
1145 : ! **************************************************************************************************
1146 : !> \brief allocate control options for Time-Dependent Density Functional Theory calculation
1147 : !> \param tddfpt_control an object to create
1148 : !> \par History
1149 : !> * 05.2016 created [Sergey Chulkov]
1150 : ! **************************************************************************************************
1151 36600 : SUBROUTINE tddfpt2_control_create(tddfpt_control)
1152 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1153 :
1154 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
1155 :
1156 : INTEGER :: handle
1157 :
1158 18300 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
1159 18300 : CALL timeset(routineN, handle)
1160 :
1161 73200 : ALLOCATE (tddfpt_control)
1162 : tddfpt_control%do_soc = .FALSE.
1163 :
1164 18300 : CALL timestop(handle)
1165 18300 : END SUBROUTINE tddfpt2_control_create
1166 :
1167 : ! **************************************************************************************************
1168 : !> \brief release memory allocated for TDDFT control options
1169 : !> \param tddfpt_control an object to release
1170 : !> \par History
1171 : !> * 05.2016 created [Sergey Chulkov]
1172 : ! **************************************************************************************************
1173 18300 : SUBROUTINE tddfpt2_control_release(tddfpt_control)
1174 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1175 :
1176 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'
1177 :
1178 : INTEGER :: handle
1179 :
1180 18300 : CALL timeset(routineN, handle)
1181 :
1182 18300 : IF (ASSOCIATED(tddfpt_control)) THEN
1183 18300 : DEALLOCATE (tddfpt_control)
1184 : END IF
1185 :
1186 18300 : CALL timestop(handle)
1187 18300 : END SUBROUTINE tddfpt2_control_release
1188 :
1189 : ! **************************************************************************************************
1190 : !> \brief Creates and initializes the rixs_control_type
1191 : !> \param rixs_control the type to initialize
1192 : ! **************************************************************************************************
1193 9158 : SUBROUTINE rixs_control_create(rixs_control)
1194 : TYPE(rixs_control_type), POINTER :: rixs_control
1195 :
1196 9158 : CPASSERT(.NOT. ASSOCIATED(rixs_control))
1197 9158 : ALLOCATE (rixs_control)
1198 :
1199 : NULLIFY (rixs_control%tddfpt2_control)
1200 9158 : CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1201 9158 : NULLIFY (rixs_control%xas_tdp_control)
1202 9158 : CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1203 :
1204 9158 : END SUBROUTINE rixs_control_create
1205 :
1206 : ! **************************************************************************************************
1207 : !> \brief Releases the rixs_control_type
1208 : !> \param rixs_control ...
1209 : ! **************************************************************************************************
1210 9158 : SUBROUTINE rixs_control_release(rixs_control)
1211 : TYPE(rixs_control_type), POINTER :: rixs_control
1212 :
1213 9158 : IF (ASSOCIATED(rixs_control)) THEN
1214 9158 : CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1215 9158 : CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1216 :
1217 9158 : DEALLOCATE (rixs_control)
1218 : END IF
1219 :
1220 9158 : END SUBROUTINE rixs_control_release
1221 :
1222 : ! **************************************************************************************************
1223 : !> \brief ...
1224 : !> \param proj_mo_list ...
1225 : ! **************************************************************************************************
1226 324 : SUBROUTINE proj_mo_list_release(proj_mo_list)
1227 : TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1228 :
1229 : INTEGER :: i, mo_ref_nbr
1230 :
1231 324 : IF (ASSOCIATED(proj_mo_list)) THEN
1232 50 : DO i = 1, SIZE(proj_mo_list)
1233 50 : IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1234 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) THEN
1235 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1236 : END IF
1237 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1238 192 : DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1239 192 : CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1240 : END DO
1241 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1242 : END IF
1243 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) THEN
1244 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1245 : END IF
1246 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) THEN
1247 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1248 : END IF
1249 46 : DEALLOCATE (proj_mo_list(i)%proj_mo)
1250 : END IF
1251 : END DO
1252 4 : DEALLOCATE (proj_mo_list)
1253 : END IF
1254 324 : END SUBROUTINE proj_mo_list_release
1255 :
1256 : ! **************************************************************************************************
1257 : !> \brief ...
1258 : !> \param efield_fields ...
1259 : ! **************************************************************************************************
1260 9142 : SUBROUTINE efield_fields_release(efield_fields)
1261 : TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1262 :
1263 : INTEGER :: i
1264 :
1265 9142 : IF (ASSOCIATED(efield_fields)) THEN
1266 684 : DO i = 1, SIZE(efield_fields)
1267 684 : IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1268 342 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1269 14 : DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1270 : END IF
1271 342 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1272 328 : DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1273 : END IF
1274 342 : IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) THEN
1275 342 : DEALLOCATE (efield_fields(i)%efield%polarisation)
1276 : END IF
1277 342 : DEALLOCATE (efield_fields(i)%efield)
1278 : END IF
1279 : END DO
1280 342 : DEALLOCATE (efield_fields)
1281 : END IF
1282 9142 : END SUBROUTINE efield_fields_release
1283 :
1284 : ! **************************************************************************************************
1285 : !> \brief ...
1286 : !> \param dftb_control ...
1287 : ! **************************************************************************************************
1288 9142 : SUBROUTINE dftb_control_create(dftb_control)
1289 : TYPE(dftb_control_type), POINTER :: dftb_control
1290 :
1291 9142 : CPASSERT(.NOT. ASSOCIATED(dftb_control))
1292 91420 : ALLOCATE (dftb_control)
1293 :
1294 : NULLIFY (dftb_control%sk_pair_list)
1295 9142 : END SUBROUTINE dftb_control_create
1296 :
1297 : ! **************************************************************************************************
1298 : !> \brief ...
1299 : !> \param dftb_control ...
1300 : ! **************************************************************************************************
1301 9142 : SUBROUTINE dftb_control_release(dftb_control)
1302 : TYPE(dftb_control_type), POINTER :: dftb_control
1303 :
1304 9142 : IF (ASSOCIATED(dftb_control)) THEN
1305 9142 : IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1306 298 : DEALLOCATE (dftb_control%sk_pair_list)
1307 : END IF
1308 9142 : DEALLOCATE (dftb_control)
1309 : END IF
1310 9142 : END SUBROUTINE dftb_control_release
1311 :
1312 : ! **************************************************************************************************
1313 : !> \brief ...
1314 : !> \param xtb_control ...
1315 : ! **************************************************************************************************
1316 9142 : SUBROUTINE xtb_control_create(xtb_control)
1317 : TYPE(xtb_control_type), POINTER :: xtb_control
1318 :
1319 9142 : CPASSERT(.NOT. ASSOCIATED(xtb_control))
1320 63994 : ALLOCATE (xtb_control)
1321 :
1322 : NULLIFY (xtb_control%kab_param)
1323 : NULLIFY (xtb_control%kab_vals)
1324 : NULLIFY (xtb_control%kab_types)
1325 : NULLIFY (xtb_control%nonbonded)
1326 : NULLIFY (xtb_control%rcpair)
1327 : NULLIFY (xtb_control%spinpol_type)
1328 : NULLIFY (xtb_control%spinpol_vals)
1329 :
1330 9142 : END SUBROUTINE xtb_control_create
1331 :
1332 : ! **************************************************************************************************
1333 : !> \brief ...
1334 : !> \param xtb_control ...
1335 : ! **************************************************************************************************
1336 9142 : SUBROUTINE xtb_control_release(xtb_control)
1337 : TYPE(xtb_control_type), POINTER :: xtb_control
1338 :
1339 9142 : IF (ASSOCIATED(xtb_control)) THEN
1340 9142 : IF (ASSOCIATED(xtb_control%kab_param)) THEN
1341 2 : DEALLOCATE (xtb_control%kab_param)
1342 : END IF
1343 9142 : IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1344 2 : DEALLOCATE (xtb_control%kab_vals)
1345 : END IF
1346 9142 : IF (ASSOCIATED(xtb_control%kab_types)) THEN
1347 2 : DEALLOCATE (xtb_control%kab_types)
1348 : END IF
1349 9142 : IF (ASSOCIATED(xtb_control%rcpair)) THEN
1350 1040 : DEALLOCATE (xtb_control%rcpair)
1351 : END IF
1352 9142 : IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1353 6 : CALL pair_potential_p_release(xtb_control%nonbonded)
1354 : END IF
1355 9142 : IF (ASSOCIATED(xtb_control%spinpol_type)) THEN
1356 2 : DEALLOCATE (xtb_control%spinpol_type)
1357 : END IF
1358 9142 : IF (ASSOCIATED(xtb_control%spinpol_vals)) THEN
1359 2 : DEALLOCATE (xtb_control%spinpol_vals)
1360 : END IF
1361 9142 : DEALLOCATE (xtb_control)
1362 : END IF
1363 9142 : END SUBROUTINE xtb_control_release
1364 :
1365 : ! **************************************************************************************************
1366 : !> \brief ...
1367 : !> \param se_control ...
1368 : ! **************************************************************************************************
1369 9142 : SUBROUTINE se_control_create(se_control)
1370 : TYPE(semi_empirical_control_type), POINTER :: se_control
1371 :
1372 9142 : CPASSERT(.NOT. ASSOCIATED(se_control))
1373 45710 : ALLOCATE (se_control)
1374 9142 : END SUBROUTINE se_control_create
1375 :
1376 : ! **************************************************************************************************
1377 : !> \brief ...
1378 : !> \param se_control ...
1379 : ! **************************************************************************************************
1380 9142 : SUBROUTINE se_control_release(se_control)
1381 : TYPE(semi_empirical_control_type), POINTER :: se_control
1382 :
1383 9142 : IF (ASSOCIATED(se_control)) THEN
1384 9142 : DEALLOCATE (se_control)
1385 : END IF
1386 9142 : END SUBROUTINE se_control_release
1387 :
1388 : ! **************************************************************************************************
1389 : !> \brief ...
1390 : !> \param admm_control ...
1391 : ! **************************************************************************************************
1392 524 : SUBROUTINE admm_control_create(admm_control)
1393 : TYPE(admm_control_type), POINTER :: admm_control
1394 :
1395 524 : CPASSERT(.NOT. ASSOCIATED(admm_control))
1396 2620 : ALLOCATE (admm_control)
1397 :
1398 524 : END SUBROUTINE admm_control_create
1399 :
1400 : ! **************************************************************************************************
1401 : !> \brief ...
1402 : !> \param admm_control ...
1403 : ! **************************************************************************************************
1404 9146 : SUBROUTINE admm_control_release(admm_control)
1405 : TYPE(admm_control_type), POINTER :: admm_control
1406 :
1407 9146 : IF (ASSOCIATED(admm_control)) THEN
1408 564 : DEALLOCATE (admm_control)
1409 : END IF
1410 9146 : END SUBROUTINE admm_control_release
1411 :
1412 : ! **************************************************************************************************
1413 : !> \brief ...
1414 : !> \param expot_control ...
1415 : ! **************************************************************************************************
1416 16 : SUBROUTINE expot_control_create(expot_control)
1417 : TYPE(expot_control_type), POINTER :: expot_control
1418 :
1419 16 : CPASSERT(.NOT. ASSOCIATED(expot_control))
1420 16 : ALLOCATE (expot_control)
1421 : expot_control%read_from_cube = .FALSE.
1422 : expot_control%maxwell_solver = .FALSE.
1423 16 : expot_control%static = .TRUE.
1424 16 : expot_control%scaling_factor = 1.0_dp
1425 :
1426 16 : END SUBROUTINE expot_control_create
1427 :
1428 : ! **************************************************************************************************
1429 : !> \brief ...
1430 : !> \param expot_control ...
1431 : ! **************************************************************************************************
1432 9142 : SUBROUTINE expot_control_release(expot_control)
1433 : TYPE(expot_control_type), POINTER :: expot_control
1434 :
1435 9142 : IF (ASSOCIATED(expot_control)) THEN
1436 16 : DEALLOCATE (expot_control)
1437 : END IF
1438 :
1439 9142 : END SUBROUTINE expot_control_release
1440 :
1441 : ! **************************************************************************************************
1442 : !> \brief ...
1443 : !> \param maxwell_control ...
1444 : ! **************************************************************************************************
1445 0 : SUBROUTINE maxwell_control_create(maxwell_control)
1446 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1447 :
1448 0 : CPASSERT(.NOT. ASSOCIATED(maxwell_control))
1449 0 : ALLOCATE (maxwell_control)
1450 :
1451 0 : END SUBROUTINE maxwell_control_create
1452 :
1453 : ! **************************************************************************************************
1454 : !> \brief ...
1455 : !> \param maxwell_control ...
1456 : ! **************************************************************************************************
1457 9142 : SUBROUTINE maxwell_control_release(maxwell_control)
1458 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1459 :
1460 9142 : IF (ASSOCIATED(maxwell_control)) THEN
1461 0 : DEALLOCATE (maxwell_control)
1462 : END IF
1463 :
1464 9142 : END SUBROUTINE maxwell_control_release
1465 :
1466 0 : END MODULE cp_control_types
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