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, rtp_bse_ham_G0W0, rtp_method_tddft, tblite_cli_born_kernel_auto, &
18 : tblite_cli_solution_state_gsolv, tblite_cli_solvation_none, tblite_guess_ceh, &
19 : tblite_guess_sad, tblite_mixer_damping_default, tblite_mixer_iterations_default, &
20 : tblite_mixer_max_weight_default, tblite_mixer_min_weight_default, &
21 : tblite_mixer_omega0_default, tblite_mixer_weight_factor_default, tblite_scc_mixer_auto, &
22 : tblite_solver_gvd, use_mom_ref_coac
23 : USE kinds, ONLY: default_path_length,&
24 : default_string_length,&
25 : dp
26 : USE pair_potential_types, ONLY: pair_potential_p_release,&
27 : pair_potential_p_type
28 : USE qs_cdft_types, ONLY: cdft_control_create,&
29 : cdft_control_release,&
30 : cdft_control_type
31 : USE smeagol_control_types, ONLY: smeagol_control_create,&
32 : smeagol_control_release,&
33 : smeagol_control_type
34 : USE xas_control, ONLY: xas_control_release,&
35 : xas_control_type
36 : USE xas_tdp_types, ONLY: xas_tdp_control_create,&
37 : xas_tdp_control_release,&
38 : xas_tdp_control_type
39 : #include "./base/base_uses.f90"
40 :
41 : IMPLICIT NONE
42 :
43 : PRIVATE
44 :
45 : !***************************************************************************************************
46 : !\brief Control parameters for hairy-probes DFT
47 : !***************************************************************************************************
48 : TYPE hairy_probes_type
49 : REAL(KIND=dp) :: alpha = 0.0_dp ! solution probes parameter
50 : REAL(KIND=dp) :: mu = 0.0_dp ! chemical potenatial of electrons in reservoir
51 : REAL(KIND=dp) :: T = 0.0_dp ! temperature of electrons in reservoir
52 : REAL(KIND=dp) :: eps_hp = 0.0_dp ! tolerance for accuracy checks on occupation numbers
53 : INTEGER :: natoms = 0, &
54 : last_ao = 0, &
55 : first_ao = 0
56 : INTEGER, DIMENSION(:), POINTER :: atom_ids => NULL() ! atom ids to which the probes are attached
57 : END TYPE hairy_probes_type
58 :
59 : ! **************************************************************************************************
60 : ! \brief Control parameters for pw grids
61 : ! **************************************************************************************************
62 : TYPE pw_grid_option
63 : LOGICAL :: spherical = .FALSE.
64 : LOGICAL :: fullspace = .FALSE.
65 : INTEGER, DIMENSION(2) :: distribution_layout = 0
66 : INTEGER :: blocked = 0
67 : END TYPE pw_grid_option
68 :
69 : ! **************************************************************************************************
70 : ! \brief parameters for EMD/RTP calculations involving MO projections
71 : ! **************************************************************************************************
72 : TYPE proj_mo_type
73 : INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
74 : INTEGER :: ref_mo_spin = 1
75 : INTEGER :: ref_nlumo = 0
76 : LOGICAL :: sum_on_all_ref = .FALSE.
77 : INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
78 : REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
79 : INTEGER :: td_mo_spin = 1
80 : LOGICAL :: sum_on_all_td = .FALSE.
81 : CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
82 : LOGICAL :: propagate_ref = .FALSE.
83 : TYPE(cp_fm_type), DIMENSION(:), &
84 : ALLOCATABLE :: mo_ref
85 : END TYPE proj_mo_type
86 :
87 : TYPE proj_mo_p_type
88 : TYPE(proj_mo_type), POINTER :: proj_mo => NULL()
89 : END TYPE proj_mo_p_type
90 :
91 : ! **************************************************************************************************
92 : ! \brief Control parameters for REAL_TIME_PROPAGATION calculations
93 : ! **************************************************************************************************
94 : TYPE rtp_control_type
95 : LOGICAL :: converged = .FALSE.
96 : REAL(KIND=dp) :: eps_ener = 0.0_dp
97 : INTEGER :: max_iter = 0
98 : INTEGER :: mat_exp = 0
99 : INTEGER :: propagator = 0
100 : LOGICAL :: fixed_ions = .FALSE.
101 : INTEGER :: rtp_method = rtp_method_tddft
102 : INTEGER :: rtbse_ham = rtp_bse_ham_G0W0
103 : INTEGER :: initial_wfn = 0
104 : REAL(dp) :: eps_exp = 0.0_dp
105 : LOGICAL :: initial_step = .FALSE.
106 : LOGICAL :: hfx_redistribute = .FALSE.
107 : INTEGER :: aspc_order = 0
108 : INTEGER :: sc_check_start = 0
109 : LOGICAL :: apply_wfn_mix_init_restart = .FALSE.
110 : LOGICAL :: apply_delta_pulse = .FALSE.
111 : LOGICAL :: apply_delta_pulse_mag = .FALSE.
112 : LOGICAL :: periodic = .FALSE.
113 : LOGICAL :: linear_scaling = .FALSE.
114 : LOGICAL :: write_restart = .FALSE.
115 : INTEGER :: mcweeny_max_iter = 0
116 : INTEGER :: acc_ref = 0
117 : REAL(dp) :: mcweeny_eps = 0.0_dp
118 : INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
119 : REAL(KIND=dp) :: delta_pulse_scale = 0.0_dp
120 : LOGICAL :: velocity_gauge = .FALSE.
121 : REAL(KIND=dp), DIMENSION(3) :: field = 0.0_dp
122 : REAL(KIND=dp), DIMENSION(3) :: vec_pot = 0.0_dp
123 : LOGICAL :: nl_gauge_transform = .FALSE.
124 : LOGICAL :: is_proj_mo = .FALSE.
125 : TYPE(proj_mo_p_type), DIMENSION(:), &
126 : POINTER :: proj_mo_list => NULL()
127 : ! Switch to turn on moments trace saving
128 : LOGICAL :: save_local_moments = .FALSE.
129 : INTEGER :: moment_trace_ref_type = use_mom_ref_coac
130 : REAL(dp), DIMENSION(:), POINTER :: moment_trace_user_ref_point => NULL()
131 : REAL(dp) :: ft_damping = -1.0_dp
132 : REAL(dp) :: ft_t0 = 0.0_dp
133 : ! Index 1 : number of the element, Index 2 : coordinates
134 : ! e.g. if xx and xz elements are to be printed
135 : ! print_pol_elements(1,1) = 1
136 : ! print_pol_elements(1,2) = 1
137 : ! print_pol_elements(2,1) = 1
138 : ! print_pol_elements(2,2) = 3
139 : INTEGER, DIMENSION(:, :), POINTER :: print_pol_elements => NULL()
140 : LOGICAL :: pade_requested = .FALSE.
141 : REAL(dp) :: pade_e_min = 0.0_dp
142 : REAL(dp) :: pade_e_step = 0.02_dp
143 : REAL(dp) :: pade_e_max = 100.0_dp
144 : REAL(dp) :: pade_fit_e_min = 0.0_dp
145 : REAL(dp) :: pade_fit_e_max = 300.0_dp
146 : END TYPE rtp_control_type
147 :
148 : ! **************************************************************************************************
149 : ! \brief Control parameters for DFTB calculations
150 : ! **************************************************************************************************
151 : TYPE dftb_control_type
152 : LOGICAL :: self_consistent = .FALSE.
153 : LOGICAL :: orthogonal_basis = .FALSE.
154 : LOGICAL :: dispersion = .FALSE.
155 : INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
156 : INTEGER :: dispersion_type = 0
157 : INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
158 : INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
159 : INTEGER :: tblite_mixer_solver = tblite_solver_gvd
160 : LOGICAL :: dftb3_diagonal = .FALSE.
161 : LOGICAL :: hb_sr_damp = .FALSE.
162 : REAL(KIND=dp) :: hb_sr_para = 0.0_dp
163 : REAL(KIND=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
164 : REAL(KIND=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
165 : REAL(KIND=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
166 : REAL(KIND=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
167 : REAL(KIND=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
168 : REAL(KIND=dp) :: eps_disp = 0.0_dp
169 : REAL(KIND=dp) :: epscn = 0.0_dp
170 : REAL(KIND=dp) :: exp_pre = 0.0_dp
171 : REAL(KIND=dp) :: scaling = 0.0_dp
172 : REAL(KIND=dp) :: rcdisp = 0.0_dp
173 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
174 : REAL(KIND=dp), DIMENSION(4) :: sd3bj = 0.0_dp
175 : LOGICAL :: do_ewald = .FALSE.
176 : CHARACTER(LEN=default_path_length) :: sk_file_path = ""
177 : CHARACTER(LEN=default_path_length) :: sk_file_list = ""
178 : CHARACTER(LEN=default_string_length), &
179 : DIMENSION(:, :), POINTER :: sk_pair_list => NULL()
180 : CHARACTER(LEN=default_path_length) :: uff_force_field = ""
181 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
182 : END TYPE dftb_control_type
183 :
184 : ! **************************************************************************************************
185 : ! \brief Control parameters for xTB calculations
186 : ! **************************************************************************************************
187 : TYPE xtb_reference_cli_guess_type
188 : LOGICAL :: enabled = .FALSE.
189 : LOGICAL :: efield_active = .FALSE.
190 : LOGICAL :: grad = .FALSE.
191 : INTEGER :: method = tblite_guess_ceh
192 : INTEGER :: solver = tblite_solver_gvd
193 : REAL(KIND=dp), DIMENSION(3) :: efield = 0.0_dp
194 : REAL(KIND=dp) :: electronic_temperature_guess = 0.0_dp
195 : CHARACTER(LEN=default_path_length) :: input_file = ""
196 : CHARACTER(LEN=default_path_length) :: json_file = ""
197 : CHARACTER(LEN=default_string_length) :: input_format = "gen"
198 : END TYPE xtb_reference_cli_guess_type
199 :
200 : TYPE xtb_reference_cli_param_type
201 : LOGICAL :: enabled = .FALSE.
202 : LOGICAL :: method_explicit = .FALSE.
203 : INTEGER :: method = 0
204 : CHARACTER(LEN=default_path_length) :: input_file = ""
205 : CHARACTER(LEN=default_path_length) :: output_file = ""
206 : END TYPE xtb_reference_cli_param_type
207 :
208 : TYPE xtb_reference_cli_fit_type
209 : LOGICAL :: enabled = .FALSE.
210 : LOGICAL :: dry_run = .FALSE.
211 : CHARACTER(LEN=default_path_length) :: copy_file = ""
212 : CHARACTER(LEN=default_path_length) :: input_file = ""
213 : CHARACTER(LEN=default_path_length) :: param_file = ""
214 : END TYPE xtb_reference_cli_fit_type
215 :
216 : TYPE xtb_reference_cli_tagdiff_type
217 : LOGICAL :: enabled = .FALSE.
218 : LOGICAL :: fit = .FALSE.
219 : CHARACTER(LEN=default_path_length) :: actual_file = ""
220 : CHARACTER(LEN=default_path_length) :: reference_file = ""
221 : END TYPE xtb_reference_cli_tagdiff_type
222 :
223 : TYPE xtb_reference_cli_type
224 : LOGICAL :: enabled = .FALSE.
225 : LOGICAL :: check_energy = .TRUE.
226 : LOGICAL :: check_forces = .TRUE.
227 : LOGICAL :: check_virial = .FALSE.
228 : LOGICAL :: keep_files = .FALSE.
229 : LOGICAL :: stop_on_error = .FALSE.
230 : LOGICAL :: efield_active = .FALSE.
231 : LOGICAL :: solvation_active = .FALSE.
232 : INTEGER :: guess = tblite_guess_sad
233 : INTEGER :: solvation_born_kernel = tblite_cli_born_kernel_auto
234 : INTEGER :: solvation_model = tblite_cli_solvation_none
235 : INTEGER :: solvation_state = tblite_cli_solution_state_gsolv
236 : REAL(KIND=dp), DIMENSION(3) :: efield = 0.0_dp
237 : REAL(KIND=dp) :: electronic_temperature_guess = 0.0_dp
238 : REAL(KIND=dp) :: error_limit = 1.0E-8_dp
239 : CHARACTER(LEN=default_path_length) :: program_name = "tblite"
240 : CHARACTER(LEN=default_path_length) :: grad_file = ""
241 : CHARACTER(LEN=default_path_length) :: json_file = ""
242 : CHARACTER(LEN=default_path_length) :: post_processing = ""
243 : CHARACTER(LEN=default_path_length) :: post_processing_output_file = ""
244 : CHARACTER(LEN=default_path_length) :: restart_file = ""
245 : CHARACTER(LEN=default_path_length) :: solvation_solvent = ""
246 : CHARACTER(LEN=default_path_length) :: work_directory = "."
247 : CHARACTER(LEN=default_path_length) :: prefix = "tblite-reference"
248 : CHARACTER(LEN=default_string_length) :: input_format = "gen"
249 : TYPE(xtb_reference_cli_guess_type) :: guess_cli
250 : TYPE(xtb_reference_cli_param_type) :: param_cli
251 : TYPE(xtb_reference_cli_fit_type) :: fit_cli
252 : TYPE(xtb_reference_cli_tagdiff_type) :: tagdiff_cli
253 : END TYPE xtb_reference_cli_type
254 :
255 : TYPE xtb_control_type
256 : !
257 : INTEGER :: gfn_type = 1
258 : !
259 : LOGICAL :: do_ewald = .FALSE.
260 : LOGICAL :: do_tblite = .FALSE.
261 : LOGICAL :: tblite_mixer_damping_explicit = .FALSE.
262 : !
263 : INTEGER :: sto_ng = 0
264 : INTEGER :: h_sto_ng = 0
265 : INTEGER :: tblite_method = 0
266 : INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
267 : INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
268 : INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
269 : INTEGER :: tblite_mixer_solver = tblite_solver_gvd
270 : REAL(KIND=dp) :: tblite_accuracy = 1.0_dp
271 : REAL(KIND=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
272 : REAL(KIND=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
273 : REAL(KIND=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
274 : REAL(KIND=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
275 : REAL(KIND=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
276 : CHARACTER(LEN=default_path_length) :: tblite_param_file = ""
277 : !
278 : INTEGER :: vdw_type = -1
279 : CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
280 : CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
281 : !
282 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
283 : REAL(KIND=dp) :: epscn = 0.0_dp
284 : REAL(KIND=dp) :: rcdisp = 0.0_dp
285 : REAL(KIND=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
286 : REAL(KIND=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
287 : !
288 : REAL(KIND=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
289 : REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp
290 : REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
291 : REAL(KIND=dp) :: ken = 0.0_dp
292 : REAL(KIND=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
293 : REAL(KIND=dp) :: ben = 0.0_dp
294 : REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
295 : REAL(KIND=dp) :: enscale = 0.0_dp
296 : !
297 : LOGICAL :: xb_interaction = .FALSE.
298 : LOGICAL :: do_nonbonded = .FALSE.
299 : LOGICAL :: coulomb_interaction = .FALSE.
300 : LOGICAL :: coulomb_lr = .FALSE.
301 : LOGICAL :: tb3_interaction = .FALSE.
302 : LOGICAL :: check_atomic_charges = .FALSE.
303 : LOGICAL :: var_dipole = .FALSE.
304 : !
305 : REAL(KIND=dp) :: xb_radius = 0.0_dp
306 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
307 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
308 : !
309 : CHARACTER(LEN=default_string_length), &
310 : DIMENSION(:, :), POINTER :: kab_param => NULL()
311 : INTEGER, DIMENSION(:, :), POINTER :: kab_types => NULL()
312 : INTEGER :: kab_nval = 0
313 : REAL, DIMENSION(:), POINTER :: kab_vals => NULL()
314 : !
315 : TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
316 : REAL(KIND=dp) :: eps_pair = 0.0_dp
317 : REAL(KIND=dp), DIMENSION(:, :), &
318 : POINTER :: rcpair => NULL()
319 : !
320 : ! SRB terms
321 : REAL(KIND=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
322 : REAL(KIND=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
323 : !
324 : ! EN shift in EEQ (molecular=1 or crystaline=2)
325 : INTEGER :: enshift_type = 1
326 : TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
327 : TYPE(xtb_reference_cli_type) :: reference_cli
328 : END TYPE xtb_control_type
329 :
330 : ! **************************************************************************************************
331 : ! \brief Control parameters for semi empirical calculations
332 : ! **************************************************************************************************
333 : TYPE semi_empirical_control_type
334 : LOGICAL :: orthogonal_basis = .FALSE.
335 : LOGICAL :: analytical_gradients = .FALSE.
336 : LOGICAL :: force_kdsod_EX = .FALSE.
337 : LOGICAL :: do_ewald = .FALSE., do_ewald_r3 = .FALSE., do_ewald_gks = .FALSE.
338 : INTEGER :: integral_screening = 0, periodic_type = 0
339 : INTEGER :: max_multipole = 0
340 : INTEGER :: ga_ncells = 0
341 : REAL(KIND=dp) :: delta = 0.0_dp
342 : ! Dispersion pair potential
343 : LOGICAL :: dispersion = .FALSE.
344 : REAL(KIND=dp) :: rcdisp = 0.0_dp
345 : REAL(KIND=dp) :: epscn = 0.0_dp
346 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
347 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
348 : ! Parameters controlling the evaluation of the integrals
349 : REAL(KIND=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
350 : REAL(KIND=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
351 : REAL(KIND=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
352 : REAL(KIND=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
353 : END TYPE semi_empirical_control_type
354 :
355 : ! **************************************************************************************************
356 : ! \brief Control parameters for GAPW method within QUICKSTEP ***
357 : ! **************************************************************************************************
358 : TYPE gapw_control_type
359 : INTEGER :: basis_1c = 0
360 : REAL(KIND=dp) :: eps_fit = 0.0_dp, &
361 : eps_iso = 0.0_dp, &
362 : eps_Vrho0 = 0.0_dp, &
363 : eps_svd = 0.0_dp, &
364 : eps_cpc = 0.0_dp
365 : INTEGER :: ladd_rho0 = 0, &
366 : lmax_rho0 = 0, &
367 : lmax_sphere = 0, &
368 : quadrature = 0
369 : LOGICAL :: accurate_xcint = .FALSE.
370 : REAL(KIND=dp) :: aweights = 0.0_dp
371 : REAL(KIND=dp), DIMENSION(:), POINTER :: aw => NULL()
372 : LOGICAL :: alpha0_hard_from_input = .FALSE., &
373 : force_paw = .FALSE., &
374 : non_paw_atoms = .FALSE., &
375 : nopaw_as_gpw = .FALSE.
376 : REAL(KIND=dp) :: alpha0_hard = 0.0_dp
377 : REAL(KIND=dp) :: max_rad_local = 0.0_dp
378 : END TYPE gapw_control_type
379 :
380 : ! **************************************************************************************************
381 : ! \brief parameters for calculations involving a time dependent electric field
382 : ! **************************************************************************************************
383 : TYPE efield_type
384 : REAL(KIND=dp) :: actual_time = 0.0_dp
385 : REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation => NULL()
386 : INTEGER :: envelop_id = 0
387 : REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars => NULL()
388 : INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => NULL()
389 : REAL(KIND=dp) :: strength = 0.0_dp
390 : REAL(KIND=dp) :: phase_offset = 0.0_dp
391 : REAL(KIND=dp) :: wavelength = 0.0_dp
392 : REAL(KIND=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
393 : END TYPE efield_type
394 :
395 : TYPE efield_p_type
396 : TYPE(efield_type), POINTER :: efield => NULL()
397 : END TYPE efield_p_type
398 :
399 : ! **************************************************************************************************
400 : ! \brief parameters for calculations involving a time dependent electric field
401 : ! **************************************************************************************************
402 : TYPE period_efield_type
403 : LOGICAL :: displacement_field = .FALSE.
404 : REAL(KIND=dp), DIMENSION(3) :: polarisation = 0.0_dp
405 : REAL(KIND=dp), DIMENSION(3) :: d_filter = 0.0_dp
406 : REAL(KIND=dp) :: strength = 0.0_dp
407 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
408 : INTEGER :: start_frame = 0
409 : INTEGER :: end_frame = -1
410 : END TYPE period_efield_type
411 :
412 : ! **************************************************************************************************
413 : ! \brief some parameters useful for mulliken_restraints
414 : ! **************************************************************************************************
415 : TYPE mulliken_restraint_type
416 : REAL(KIND=dp) :: strength = 0.0_dp
417 : REAL(KIND=dp) :: TARGET = 0.0_dp
418 : INTEGER :: natoms = 0
419 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
420 : END TYPE mulliken_restraint_type
421 :
422 : ! **************************************************************************************************
423 : ! \brief some parameters useful for ddapc_restraints
424 : ! **************************************************************************************************
425 : TYPE ddapc_restraint_type
426 : INTEGER :: ref_count = 0
427 : REAL(KIND=dp) :: strength = 0.0_dp
428 : REAL(KIND=dp) :: TARGET = 0.0_dp
429 : REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
430 : INTEGER :: functional_form = 0
431 : INTEGER :: natoms = 0
432 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
433 : REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
434 : INTEGER :: density_type = 0
435 : END TYPE ddapc_restraint_type
436 :
437 : ! **************************************************************************************************
438 : ! \brief some parameters useful for s2_restraints
439 : ! **************************************************************************************************
440 : TYPE s2_restraint_type
441 : REAL(KIND=dp) :: strength = 0.0_dp
442 : REAL(KIND=dp) :: TARGET = 0.0_dp
443 : REAL(KIND=dp) :: s2_order_p = 0.0_dp
444 : INTEGER :: functional_form = 0
445 : END TYPE s2_restraint_type
446 :
447 : ! **************************************************************************************************
448 : ! \brief some parameters useful for auxiliary density matrix method
449 : ! **************************************************************************************************
450 : TYPE admm_block_type
451 : INTEGER, DIMENSION(:), ALLOCATABLE :: list
452 : END TYPE admm_block_type
453 :
454 : TYPE admm_control_type
455 : REAL(KIND=dp) :: eps_filter = 0.0_dp
456 : INTEGER :: admm_type = 0
457 : INTEGER :: purification_method = 0
458 : INTEGER :: method = 0
459 : LOGICAL :: charge_constrain = .FALSE.
460 : INTEGER :: scaling_model = 0
461 : INTEGER :: aux_exch_func = 0
462 : LOGICAL :: aux_exch_func_param = .FALSE.
463 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
464 : TYPE(admm_block_type), DIMENSION(:), &
465 : ALLOCATABLE :: blocks
466 : END TYPE admm_control_type
467 :
468 : ! **************************************************************************************************
469 : ! \brief Parameters for external potential
470 : ! **************************************************************************************************
471 : TYPE expot_control_type
472 : LOGICAL :: read_from_cube = .FALSE.
473 : LOGICAL :: maxwell_solver = .FALSE.
474 : LOGICAL :: static = .FALSE.
475 : REAL(KIND=dp) :: scaling_factor = 0.0_dp
476 : END TYPE expot_control_type
477 :
478 : ! **************************************************************************************************
479 : ! \brief Parameters useful for Maxwell equation evaluation of external potential
480 : ! **************************************************************************************************
481 : TYPE maxwell_control_type
482 : LOGICAL :: log_test = .FALSE.
483 : INTEGER :: int_test = 0
484 : REAL(KIND=dp) :: real_test = 0.0_dp
485 : END TYPE maxwell_control_type
486 :
487 : ! **************************************************************************************************
488 : ! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
489 : ! eps_pgf_orb: Cutoff value for the interaction of the primitive
490 : ! Gaussian-type functions (primitive basis functions).
491 : ! **************************************************************************************************
492 : TYPE qs_control_type
493 : INTEGER :: method_id = 0
494 : REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
495 : eps_kg_orb = 0.0_dp, &
496 : eps_pgf_orb = 0.0_dp, &
497 : eps_ppl = 0.0_dp, &
498 : eps_ppnl = 0.0_dp, &
499 : eps_rho_gspace = 0.0_dp, &
500 : eps_rho_rspace = 0.0_dp, &
501 : eps_filter_matrix = 0.0_dp, &
502 : eps_gvg_rspace = 0.0_dp, &
503 : progression_factor = 0.0_dp, &
504 : relative_cutoff = 0.0_dp
505 : LOGICAL :: do_almo_scf = .FALSE.
506 : LOGICAL :: do_ls_scf = .FALSE.
507 : LOGICAL :: do_kg = .FALSE.
508 : LOGICAL :: commensurate_mgrids = .FALSE.
509 : LOGICAL :: realspace_mgrids = .FALSE.
510 : LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
511 : LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
512 : LOGICAL :: lri_optbas = .FALSE.
513 : LOGICAL :: ofgpw = .FALSE.
514 : LOGICAL :: dftb = .FALSE.
515 : LOGICAL :: xtb = .FALSE.
516 : LOGICAL :: semi_empirical = .FALSE.
517 : LOGICAL :: mulliken_restraint = .FALSE.
518 : LOGICAL :: ddapc_restraint = .FALSE.
519 : LOGICAL :: ddapc_restraint_is_spin = .FALSE.
520 : LOGICAL :: ddapc_explicit_potential = .FALSE.
521 : LOGICAL :: cdft = .FALSE.
522 : LOGICAL :: et_coupling_calc = .FALSE.
523 : LOGICAL :: s2_restraint = .FALSE.
524 : INTEGER :: do_ppl_method = 0
525 : INTEGER :: wf_interpolation_method_nr = 0
526 : INTEGER :: wf_extrapolation_order = 0
527 : INTEGER :: periodicity = 0
528 : REAL(KIND=dp) :: pairlist_radius = 0.0_dp
529 : REAL(KIND=dp) :: cutoff = 0.0_dp
530 : REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
531 : TYPE(mulliken_restraint_type), &
532 : POINTER :: mulliken_restraint_control => NULL()
533 : TYPE(ddapc_restraint_type), &
534 : DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
535 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
536 : TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
537 : TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
538 : TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
539 : TYPE(semi_empirical_control_type), &
540 : POINTER :: se_control => NULL()
541 : TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
542 : TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
543 : LOGICAL :: skip_load_balance_distributed = .FALSE.
544 : ! Types of subsystems for embedding
545 : LOGICAL :: ref_embed_subsys = .FALSE.
546 : LOGICAL :: cluster_embed_subsys = .FALSE.
547 : LOGICAL :: high_level_embed_subsys = .FALSE.
548 : LOGICAL :: dfet_embedded = .FALSE.
549 : LOGICAL :: dmfet_embedded = .FALSE.
550 : END TYPE qs_control_type
551 :
552 : ! **************************************************************************************************
553 : ! \brief Control parameters for the SCCS models
554 : ! **************************************************************************************************
555 : TYPE sccs_control_type
556 : LOGICAL :: sccs_activated = .FALSE.
557 : INTEGER :: derivative_method = 0, &
558 : max_iter = 0, &
559 : method_id = 0
560 : REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
561 : beta = 0.0_dp, &
562 : beta_solvent = 0.0_dp, &
563 : delta_rho = 0.0_dp, &
564 : eps_sccs = 0.0_dp, &
565 : eps_scf = 0.0_dp, &
566 : epsilon_solvent = 0.0_dp, &
567 : gamma_solvent = 0.0_dp, &
568 : mixing = 0.0_dp, &
569 : rho_zero = 0.0_dp, &
570 : rho_max = 0.0_dp, &
571 : rho_min = 0.0_dp
572 : END TYPE sccs_control_type
573 :
574 : ! **************************************************************************************************
575 : ! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
576 : ! \par ATTRIBUTES
577 : ! \par NOTES
578 : ! **************************************************************************************************
579 : TYPE stda_control_type
580 : LOGICAL :: do_ewald = .FALSE.
581 : LOGICAL :: do_exchange = .FALSE.
582 : REAL(KIND=dp) :: hfx_fraction = 0.0_dp
583 : REAL(KIND=dp) :: eps_td_filter = 0.0_dp
584 : REAL(KIND=dp) :: mn_alpha = 0.0_dp
585 : REAL(KIND=dp) :: mn_beta = 0.0_dp
586 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
587 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
588 : END TYPE stda_control_type
589 :
590 : ! **************************************************************************************************
591 : ! \brief Control parameters for smeared occupation
592 : ! \par ATTRIBUTES
593 : ! \par NOTES
594 : ! **************************************************************************************************
595 : TYPE smeared_type
596 : REAL(KIND=dp), DIMENSION(:), POINTER :: fermia => NULL()
597 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: fermib => NULL()
598 : END TYPE smeared_type
599 :
600 : ! **************************************************************************************************
601 : ! \brief Control parameters for the planar averaged Hartree potential
602 : ! **************************************************************************************************
603 : TYPE paep_control_type
604 : INTEGER :: surf_normal = 0
605 : END TYPE paep_control_type
606 :
607 : ! **************************************************************************************************
608 : ! \brief Control parameters for the planar counter charge density
609 : ! **************************************************************************************************
610 : TYPE pcc_control_type
611 : INTEGER :: surf_normal = 0
612 : REAL(KIND=dp) :: dist_edge = 0.0_dp, &
613 : gau_a = 0.0_dp, &
614 : gau_c = 0.0_dp
615 : END TYPE pcc_control_type
616 :
617 : ! **************************************************************************************************
618 : ! \brief Control parameters for a Time-Dependent DFT calculation.
619 : ! **************************************************************************************************
620 : TYPE tddfpt2_control_type
621 : !> compute TDDFPT excitation energies and oscillator strengths
622 : LOGICAL :: enabled = .FALSE.
623 : !> number of excited states to converge
624 : INTEGER :: nstates = 0
625 : !> maximal number of iterations to be performed
626 : INTEGER :: niters = 0
627 : !> maximal number of Krylov space vectors
628 : INTEGER :: nkvs = 0
629 : !> number of unoccupied (virtual) molecular orbitals to consider
630 : INTEGER :: nlumo = 0
631 : !> minimal number of MPI processes to be used per excited state
632 : INTEGER :: nprocs = 0
633 : !> type of kernel function/approximation to use
634 : INTEGER :: kernel = 0
635 : !> type of spin excitations to compute
636 : INTEGER :: spinflip = 0
637 : !> for full kernel, do we have HFX/ADMM
638 : LOGICAL :: do_hfx = .FALSE.
639 : LOGICAL :: do_admm = .FALSE.
640 : !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
641 : LOGICAL :: do_hfxsr = .FALSE.
642 : LOGICAL :: hfxsr_re_int = .TRUE.
643 : INTEGER :: hfxsr_primbas = 0
644 : LOGICAL :: do_hfxlr = .FALSE.
645 : REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
646 : LOGICAL :: do_exck = .FALSE.
647 : !> options used in sTDA calculation (Kernel)
648 : TYPE(stda_control_type) :: stda_control = stda_control_type()
649 : !> algorithm to correct orbital energies
650 : INTEGER :: oe_corr = 0
651 : !> eigenvalue shifts
652 : REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
653 : !> active orbitals
654 : INTEGER, DIMENSION(2) :: nactive = -1
655 : !> target accuracy
656 : REAL(kind=dp) :: conv = 0.0_dp
657 : !> the smallest excitation amplitude to print
658 : REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
659 : !> threshold which controls when two wave functions considered to be orthogonal:
660 : !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
661 : REAL(kind=dp) :: orthogonal_eps = 0.0_dp
662 : !> read guess wave functions from restart file if exists
663 : LOGICAL :: is_restart = .FALSE.
664 : !> compute triplet excited states using spin-unpolarised molecular orbitals
665 : LOGICAL :: rks_triplets = .FALSE.
666 : !> local resolution of identity for Coulomb contribution
667 : LOGICAL :: do_lrigpw = .FALSE.
668 : !> smeared occupation
669 : LOGICAL :: do_smearing = .FALSE.
670 : !> dynamical correlation
671 : LOGICAL :: do_bse = .FALSE.
672 : LOGICAL :: do_bse_w_only = .FALSE.
673 : LOGICAL :: do_bse_gw_only = .FALSE.
674 : ! automatic generation of auxiliary basis for LRI-TDDFT
675 : INTEGER :: auto_basis_p_lri_aux = 1
676 : !> use symmetric definition of ADMM Kernel correction
677 : LOGICAL :: admm_symm = .FALSE.
678 : !> Use/Ignore possible ADMM Kernel XC correction
679 : LOGICAL :: admm_xc_correction = .FALSE.
680 : ! Compute exciton descriptors
681 : LOGICAL :: do_exciton_descriptors = .FALSE.
682 : LOGICAL :: do_directional_exciton_descriptors = .FALSE.
683 : !
684 : ! DIPOLE_MOMENTS subsection
685 : !
686 : ! form of the dipole operator used to compute oscillator strengths
687 : INTEGER :: dipole_form = 0
688 : !> type of the reference point used for calculation of electrostatic dipole moments
689 : INTEGER :: dipole_reference = 0
690 : !> user-defined reference point
691 : REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
692 : !
693 : ! SOC subsection
694 : LOGICAL :: do_soc = .FALSE.
695 : !
696 : ! MGRID subsection
697 : !
698 : !> number of plain-wave grids
699 : INTEGER :: mgrid_ngrids = 0
700 : !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
701 : LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
702 : !> signals that MGRID section has been explicitly given. Other mgrid_* variables
703 : !> are not initialised when it is equal to .FALSE. as in this case the default
704 : !> set of plain-wave grids will be used
705 : LOGICAL :: mgrid_is_explicit = .FALSE.
706 : !> same as qs_control%realspace_mgrids
707 : LOGICAL :: mgrid_realspace_mgrids = .FALSE.
708 : !> do not perform load balancing
709 : LOGICAL :: mgrid_skip_load_balance = .FALSE.
710 : !> cutoff value at the finest grid level
711 : REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
712 : !> cutoff at the next grid level will be smaller then the cutoff
713 : !> at the current grid by this number of times
714 : REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
715 : !> cutoff that determines to which grid a particular Gaussian function will be mapped
716 : REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
717 : !> manually provided the list of cutoff values for each grid level
718 : !> (when it is null(), the cutoff values will be assigned automatically)
719 : REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
720 : !> Parameter for smeared occupation TDA
721 : TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => NULL()
722 : END TYPE tddfpt2_control_type
723 :
724 : ! **************************************************************************************************
725 : !> \brief
726 : ! **************************************************************************************************
727 : TYPE rixs_control_type
728 :
729 : LOGICAL :: enabled = .FALSE.
730 : INTEGER :: core_states = 0
731 : INTEGER :: valence_states = 0
732 :
733 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
734 : TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => NULL()
735 :
736 : END TYPE rixs_control_type
737 :
738 : ! **************************************************************************************************
739 : ! \brief Control parameters for a DFT calculation
740 : ! \par History
741 : ! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
742 : ! **************************************************************************************************
743 : TYPE dft_control_type
744 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
745 : TYPE(period_efield_type), POINTER :: period_efield => NULL()
746 : TYPE(qs_control_type), POINTER :: qs_control => NULL()
747 : TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
748 : TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
749 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
750 : TYPE(rixs_control_type), POINTER :: rixs_control => NULL()
751 : TYPE(xas_control_type), POINTER :: xas_control => NULL()
752 : TYPE(expot_control_type), POINTER :: expot_control => NULL()
753 : TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
754 : TYPE(smeagol_control_type), POINTER :: smeagol_control => NULL()
755 : TYPE(paep_control_type), POINTER :: paep_control => NULL()
756 : TYPE(pcc_control_type), POINTER :: pcc_control => NULL()
757 : TYPE(efield_p_type), POINTER, &
758 : DIMENSION(:) :: efield_fields => NULL()
759 : TYPE(hairy_probes_type), POINTER, &
760 : DIMENSION(:) :: probe => NULL()
761 : INTEGER :: nspins = 0, &
762 : charge = 0, &
763 : multiplicity = 0, &
764 : sic_method_id = 0, &
765 : plus_u_method_id = 0, &
766 : dir_surf_dip = 0, &
767 : nimages = 1
768 : INTEGER :: sic_list_id = 0
769 : INTEGER :: auto_basis_ri_aux = 1, &
770 : auto_basis_aux_fit = 1, &
771 : auto_basis_lri_aux = 1, &
772 : auto_basis_p_lri_aux = 1, &
773 : auto_basis_ri_hxc = 1, &
774 : auto_basis_ri_xas = 1, &
775 : auto_basis_ri_hfx = 1, &
776 : localize_each = 1
777 : REAL(KIND=dp) :: relax_multiplicity = 0.0_dp, &
778 : sic_scaling_a = 0.0_dp, &
779 : sic_scaling_b = 0.0_dp, &
780 : pos_dir_surf_dip = 0.0_dp
781 : LOGICAL :: do_xas_calculation = .FALSE., &
782 : do_xas_tdp_calculation = .FALSE., &
783 : drho_by_collocation = .FALSE., &
784 : use_kinetic_energy_density = .FALSE., &
785 : restricted = .FALSE., &
786 : roks = .FALSE., &
787 : uks = .FALSE., &
788 : lsd = .FALSE., &
789 : dft_plus_u = .FALSE., &
790 : apply_efield = .FALSE., &
791 : apply_efield_field = .FALSE., &
792 : apply_vector_potential = .FALSE., &
793 : apply_period_efield = .FALSE., &
794 : apply_external_potential = .FALSE., &
795 : eval_external_potential = .FALSE., &
796 : do_admm = .FALSE., &
797 : do_admm_dm = .FALSE., &
798 : do_admm_mo = .FALSE., &
799 : smear = .FALSE., &
800 : low_spin_roks = .FALSE., &
801 : apply_external_density = .FALSE., &
802 : read_external_density = .FALSE., &
803 : apply_external_vxc = .FALSE., &
804 : read_external_vxc = .FALSE., &
805 : correct_surf_dip = .FALSE., &
806 : surf_dip_correct_switch = .FALSE., &
807 : switch_surf_dip = .FALSE., &
808 : correct_el_density_dip = .FALSE., &
809 : do_sccs = .FALSE., &
810 : apply_embed_pot = .FALSE., &
811 : apply_dmfet_pot = .FALSE., &
812 : hairy_probes = .FALSE., &
813 : do_paep = .FALSE., &
814 : do_pcc = .FALSE., &
815 : ! If true, then no other XC functionals are allowed
816 : use_gauxc = .FALSE.
817 : END TYPE dft_control_type
818 :
819 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
820 :
821 : ! Public data types
822 :
823 : PUBLIC :: dft_control_type, &
824 : qs_control_type, &
825 : gapw_control_type, &
826 : tddfpt2_control_type, &
827 : rixs_control_type, &
828 : proj_mo_type, &
829 : efield_type, &
830 : mulliken_restraint_type, &
831 : ddapc_restraint_type, &
832 : dftb_control_type, &
833 : xtb_control_type, &
834 : xtb_reference_cli_type, &
835 : semi_empirical_control_type, &
836 : s2_restraint_type, &
837 : admm_control_type, &
838 : maxwell_control_type, &
839 : expot_control_type, &
840 : rtp_control_type, &
841 : sccs_control_type, &
842 : stda_control_type, &
843 : smeared_type, &
844 : hairy_probes_type, &
845 : paep_control_type, &
846 : pcc_control_type
847 :
848 : ! Public subroutines
849 :
850 : PUBLIC :: dft_control_release, &
851 : dft_control_create, &
852 : admm_control_create, &
853 : admm_control_release, &
854 : maxwell_control_create, &
855 : expot_control_create, &
856 : ddapc_control_create, &
857 : rixs_control_create, &
858 : rixs_control_release
859 :
860 : CONTAINS
861 :
862 : ! **************************************************************************************************
863 : !> \brief create the mulliken_restraint_type
864 : !> \param mulliken_restraint_control ...
865 : !> \par History
866 : !> 02.2005 created [Joost VandeVondele]
867 : ! **************************************************************************************************
868 8430 : SUBROUTINE mulliken_control_create(mulliken_restraint_control)
869 : TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
870 :
871 8430 : mulliken_restraint_control%strength = 0.1_dp
872 8430 : mulliken_restraint_control%target = 1.0_dp
873 : mulliken_restraint_control%natoms = 0
874 : NULLIFY (mulliken_restraint_control%atoms)
875 8430 : END SUBROUTINE mulliken_control_create
876 :
877 : ! **************************************************************************************************
878 : !> \brief release the mulliken_restraint_type
879 : !> \param mulliken_restraint_control ...
880 : !> \par History
881 : !> 02.2005 created [Joost VandeVondele]
882 : ! **************************************************************************************************
883 8430 : SUBROUTINE mulliken_control_release(mulliken_restraint_control)
884 : TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
885 :
886 8430 : IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
887 2 : DEALLOCATE (mulliken_restraint_control%atoms)
888 8430 : mulliken_restraint_control%strength = 0.0_dp
889 8430 : mulliken_restraint_control%target = 0.0_dp
890 8430 : mulliken_restraint_control%natoms = 0
891 8430 : END SUBROUTINE mulliken_control_release
892 :
893 : ! **************************************************************************************************
894 : !> \brief create the ddapc_restraint_type
895 : !> \param ddapc_restraint_control ...
896 : !> \par History
897 : !> 02.2006 created [Joost VandeVondele]
898 : ! **************************************************************************************************
899 18 : SUBROUTINE ddapc_control_create(ddapc_restraint_control)
900 : TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
901 :
902 : ddapc_restraint_control%density_type = do_full_density
903 18 : ddapc_restraint_control%strength = 0.1_dp
904 : ddapc_restraint_control%ddapc_order_p = 0.0_dp
905 18 : ddapc_restraint_control%functional_form = -1
906 18 : ddapc_restraint_control%target = 1.0_dp
907 : ddapc_restraint_control%natoms = 0
908 : NULLIFY (ddapc_restraint_control%atoms)
909 : NULLIFY (ddapc_restraint_control%coeff)
910 :
911 18 : END SUBROUTINE ddapc_control_create
912 :
913 : ! **************************************************************************************************
914 : !> \brief release the ddapc_restraint_type
915 : !> \param ddapc_restraint_control ...
916 : !> \par History
917 : !> 02.2006 created [Joost VandeVondele]
918 : ! **************************************************************************************************
919 18 : SUBROUTINE ddapc_control_release(ddapc_restraint_control)
920 : TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
921 :
922 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
923 18 : DEALLOCATE (ddapc_restraint_control%atoms)
924 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
925 18 : DEALLOCATE (ddapc_restraint_control%coeff)
926 18 : ddapc_restraint_control%strength = 0.0_dp
927 18 : ddapc_restraint_control%target = 0.0_dp
928 18 : ddapc_restraint_control%natoms = 0
929 18 : END SUBROUTINE ddapc_control_release
930 :
931 : ! **************************************************************************************************
932 : !> \brief create the s2_restraint_type
933 : !> \param s2_restraint_control ...
934 : !> \par History
935 : !> 03.2006 created [Joost VandeVondele]
936 : ! **************************************************************************************************
937 8430 : SUBROUTINE s2_control_create(s2_restraint_control)
938 : TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
939 :
940 8430 : s2_restraint_control%strength = 0.1_dp
941 : s2_restraint_control%s2_order_p = 0.0_dp
942 8430 : s2_restraint_control%functional_form = -1
943 8430 : s2_restraint_control%target = 1.0_dp
944 8430 : END SUBROUTINE s2_control_create
945 :
946 : ! **************************************************************************************************
947 : !> \brief release the s2_restraint_type
948 : !> \param s2_restraint_control ...
949 : !> \par History
950 : !> 03.2006 created [Joost VandeVondele]
951 : ! **************************************************************************************************
952 8430 : SUBROUTINE s2_control_release(s2_restraint_control)
953 : TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
954 :
955 8430 : s2_restraint_control%strength = 0.0_dp
956 8430 : s2_restraint_control%target = 0.0_dp
957 8430 : END SUBROUTINE s2_control_release
958 :
959 : ! **************************************************************************************************
960 : !> \brief allocates and perform a very basic initialization
961 : !> \param dft_control the object to create
962 : !> \par History
963 : !> 02.2003 created [fawzi]
964 : !> \author fawzi
965 : ! **************************************************************************************************
966 8430 : SUBROUTINE dft_control_create(dft_control)
967 : TYPE(dft_control_type), INTENT(OUT) :: dft_control
968 :
969 : NULLIFY (dft_control%xas_control)
970 : NULLIFY (dft_control%qs_control)
971 : NULLIFY (dft_control%tddfpt2_control)
972 : NULLIFY (dft_control%rixs_control)
973 : NULLIFY (dft_control%efield_fields)
974 : NULLIFY (dft_control%period_efield)
975 : NULLIFY (dft_control%admm_control)
976 : NULLIFY (dft_control%expot_control)
977 : NULLIFY (dft_control%maxwell_control)
978 : NULLIFY (dft_control%smeagol_control)
979 : NULLIFY (dft_control%rtp_control)
980 : NULLIFY (dft_control%sccs_control)
981 : NULLIFY (dft_control%probe)
982 : NULLIFY (dft_control%paep_control)
983 : NULLIFY (dft_control%pcc_control)
984 : dft_control%do_sccs = .FALSE.
985 : dft_control%apply_embed_pot = .FALSE.
986 : dft_control%apply_dmfet_pot = .FALSE.
987 : dft_control%hairy_probes = .FALSE.
988 : dft_control%do_pcc = .FALSE.
989 : dft_control%do_paep = .FALSE.
990 8430 : CALL qs_control_create(dft_control%qs_control)
991 8430 : CALL tddfpt2_control_create(dft_control%tddfpt2_control)
992 8430 : CALL rixs_control_create(dft_control%rixs_control)
993 8430 : CALL smeagol_control_create(dft_control%smeagol_control)
994 8430 : END SUBROUTINE dft_control_create
995 :
996 : ! **************************************************************************************************
997 : !> \brief ...
998 : !> \param dft_control ...
999 : !> \par History
1000 : !> 02.2003 created [fawzi]
1001 : !> \author fawzi
1002 : ! **************************************************************************************************
1003 8430 : SUBROUTINE dft_control_release(dft_control)
1004 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1005 :
1006 : INTEGER :: i
1007 :
1008 8430 : CALL qs_control_release(dft_control%qs_control)
1009 8430 : CALL tddfpt2_control_release(dft_control%tddfpt2_control)
1010 8430 : CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
1011 8430 : IF (ASSOCIATED(dft_control%xas_control)) THEN
1012 42 : CALL xas_control_release(dft_control%xas_control)
1013 42 : DEALLOCATE (dft_control%xas_control)
1014 : END IF
1015 8430 : CALL admm_control_release(dft_control%admm_control)
1016 8430 : CALL expot_control_release(dft_control%expot_control)
1017 8430 : CALL maxwell_control_release(dft_control%maxwell_control)
1018 8430 : CALL smeagol_control_release(dft_control%smeagol_control)
1019 8430 : CALL efield_fields_release(dft_control%efield_fields)
1020 8430 : IF (ASSOCIATED(dft_control%probe)) THEN
1021 12 : DO i = 1, SIZE(dft_control%probe)
1022 12 : DEALLOCATE (dft_control%probe(i)%atom_ids)
1023 : END DO
1024 4 : DEALLOCATE (dft_control%probe)
1025 : END IF
1026 8430 : IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
1027 8430 : IF (ASSOCIATED(dft_control%period_efield)) THEN
1028 76 : DEALLOCATE (dft_control%period_efield)
1029 : END IF
1030 8430 : IF (ASSOCIATED(dft_control%rtp_control)) THEN
1031 256 : CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
1032 256 : DEALLOCATE (dft_control%rtp_control)
1033 : END IF
1034 8430 : IF (ASSOCIATED(dft_control%pcc_control)) DEALLOCATE (dft_control%pcc_control)
1035 8430 : IF (ASSOCIATED(dft_control%paep_control)) DEALLOCATE (dft_control%paep_control)
1036 :
1037 8430 : END SUBROUTINE dft_control_release
1038 :
1039 : ! **************************************************************************************************
1040 : !> \brief ...
1041 : !> \param qs_control ...
1042 : ! **************************************************************************************************
1043 8430 : SUBROUTINE qs_control_create(qs_control)
1044 : TYPE(qs_control_type), POINTER :: qs_control
1045 :
1046 8430 : CPASSERT(.NOT. ASSOCIATED(qs_control))
1047 33720 : ALLOCATE (qs_control)
1048 :
1049 : NULLIFY (qs_control%e_cutoff)
1050 : NULLIFY (qs_control%gapw_control)
1051 : NULLIFY (qs_control%mulliken_restraint_control)
1052 : NULLIFY (qs_control%ddapc_restraint_control)
1053 : NULLIFY (qs_control%s2_restraint_control)
1054 : NULLIFY (qs_control%se_control)
1055 : NULLIFY (qs_control%dftb_control)
1056 : NULLIFY (qs_control%xtb_control)
1057 : NULLIFY (qs_control%cdft_control)
1058 : NULLIFY (qs_control%ddapc_restraint_control)
1059 :
1060 8430 : ALLOCATE (qs_control%mulliken_restraint_control)
1061 8430 : CALL mulliken_control_create(qs_control%mulliken_restraint_control)
1062 8430 : ALLOCATE (qs_control%s2_restraint_control)
1063 8430 : CALL s2_control_create(qs_control%s2_restraint_control)
1064 8430 : ALLOCATE (qs_control%gapw_control)
1065 8430 : CALL se_control_create(qs_control%se_control)
1066 8430 : CALL dftb_control_create(qs_control%dftb_control)
1067 8430 : CALL xtb_control_create(qs_control%xtb_control)
1068 25290 : ALLOCATE (qs_control%cdft_control)
1069 8430 : CALL cdft_control_create(qs_control%cdft_control)
1070 8430 : END SUBROUTINE qs_control_create
1071 :
1072 : ! **************************************************************************************************
1073 : !> \brief ...
1074 : !> \param qs_control ...
1075 : ! **************************************************************************************************
1076 8430 : SUBROUTINE qs_control_release(qs_control)
1077 : TYPE(qs_control_type), POINTER :: qs_control
1078 :
1079 : INTEGER :: i
1080 :
1081 8430 : IF (ASSOCIATED(qs_control)) THEN
1082 8430 : CALL mulliken_control_release(qs_control%mulliken_restraint_control)
1083 8430 : DEALLOCATE (qs_control%mulliken_restraint_control)
1084 8430 : CALL s2_control_release(qs_control%s2_restraint_control)
1085 8430 : DEALLOCATE (qs_control%s2_restraint_control)
1086 8430 : CALL se_control_release(qs_control%se_control)
1087 8430 : CALL dftb_control_release(qs_control%dftb_control)
1088 8430 : CALL xtb_control_release(qs_control%xtb_control)
1089 8430 : IF (ASSOCIATED(qs_control%cdft_control)) THEN
1090 8430 : CALL cdft_control_release(qs_control%cdft_control)
1091 8430 : DEALLOCATE (qs_control%cdft_control)
1092 : END IF
1093 :
1094 8430 : IF (ASSOCIATED(qs_control%e_cutoff)) THEN
1095 8430 : DEALLOCATE (qs_control%e_cutoff)
1096 : END IF
1097 8430 : IF (ASSOCIATED(qs_control%gapw_control)) THEN
1098 8430 : IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
1099 246 : DEALLOCATE (qs_control%gapw_control%aw)
1100 : END IF
1101 8430 : DEALLOCATE (qs_control%gapw_control)
1102 : END IF
1103 8430 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
1104 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
1105 32 : CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
1106 : END DO
1107 14 : DEALLOCATE (qs_control%ddapc_restraint_control)
1108 : END IF
1109 8430 : DEALLOCATE (qs_control)
1110 : END IF
1111 8430 : END SUBROUTINE qs_control_release
1112 :
1113 : ! **************************************************************************************************
1114 : !> \brief allocate control options for Time-Dependent Density Functional Theory calculation
1115 : !> \param tddfpt_control an object to create
1116 : !> \par History
1117 : !> * 05.2016 created [Sergey Chulkov]
1118 : ! **************************************************************************************************
1119 33752 : SUBROUTINE tddfpt2_control_create(tddfpt_control)
1120 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1121 :
1122 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
1123 :
1124 : INTEGER :: handle
1125 :
1126 16876 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
1127 16876 : CALL timeset(routineN, handle)
1128 :
1129 67504 : ALLOCATE (tddfpt_control)
1130 : tddfpt_control%do_soc = .FALSE.
1131 :
1132 16876 : CALL timestop(handle)
1133 16876 : END SUBROUTINE tddfpt2_control_create
1134 :
1135 : ! **************************************************************************************************
1136 : !> \brief release memory allocated for TDDFT control options
1137 : !> \param tddfpt_control an object to release
1138 : !> \par History
1139 : !> * 05.2016 created [Sergey Chulkov]
1140 : ! **************************************************************************************************
1141 16876 : SUBROUTINE tddfpt2_control_release(tddfpt_control)
1142 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1143 :
1144 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'
1145 :
1146 : INTEGER :: handle
1147 :
1148 16876 : CALL timeset(routineN, handle)
1149 :
1150 16876 : IF (ASSOCIATED(tddfpt_control)) THEN
1151 16876 : DEALLOCATE (tddfpt_control)
1152 : END IF
1153 :
1154 16876 : CALL timestop(handle)
1155 16876 : END SUBROUTINE tddfpt2_control_release
1156 :
1157 : ! **************************************************************************************************
1158 : !> \brief Creates and initializes the rixs_control_type
1159 : !> \param rixs_control the type to initialize
1160 : ! **************************************************************************************************
1161 8446 : SUBROUTINE rixs_control_create(rixs_control)
1162 : TYPE(rixs_control_type), POINTER :: rixs_control
1163 :
1164 8446 : CPASSERT(.NOT. ASSOCIATED(rixs_control))
1165 8446 : ALLOCATE (rixs_control)
1166 :
1167 : NULLIFY (rixs_control%tddfpt2_control)
1168 8446 : CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1169 8446 : NULLIFY (rixs_control%xas_tdp_control)
1170 8446 : CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1171 :
1172 8446 : END SUBROUTINE rixs_control_create
1173 :
1174 : ! **************************************************************************************************
1175 : !> \brief Releases the rixs_control_type
1176 : !> \param rixs_control ...
1177 : ! **************************************************************************************************
1178 8446 : SUBROUTINE rixs_control_release(rixs_control)
1179 : TYPE(rixs_control_type), POINTER :: rixs_control
1180 :
1181 8446 : IF (ASSOCIATED(rixs_control)) THEN
1182 8446 : CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1183 8446 : CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1184 :
1185 8446 : DEALLOCATE (rixs_control)
1186 : END IF
1187 :
1188 8446 : END SUBROUTINE rixs_control_release
1189 :
1190 : ! **************************************************************************************************
1191 : !> \brief ...
1192 : !> \param proj_mo_list ...
1193 : ! **************************************************************************************************
1194 256 : SUBROUTINE proj_mo_list_release(proj_mo_list)
1195 : TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1196 :
1197 : INTEGER :: i, mo_ref_nbr
1198 :
1199 256 : IF (ASSOCIATED(proj_mo_list)) THEN
1200 50 : DO i = 1, SIZE(proj_mo_list)
1201 50 : IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1202 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) &
1203 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1204 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1205 192 : DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1206 192 : CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1207 : END DO
1208 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1209 : END IF
1210 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) &
1211 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1212 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) &
1213 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1214 46 : DEALLOCATE (proj_mo_list(i)%proj_mo)
1215 : END IF
1216 : END DO
1217 4 : DEALLOCATE (proj_mo_list)
1218 : END IF
1219 256 : END SUBROUTINE proj_mo_list_release
1220 :
1221 : ! **************************************************************************************************
1222 : !> \brief ...
1223 : !> \param efield_fields ...
1224 : ! **************************************************************************************************
1225 8430 : SUBROUTINE efield_fields_release(efield_fields)
1226 : TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1227 :
1228 : INTEGER :: i
1229 :
1230 8430 : IF (ASSOCIATED(efield_fields)) THEN
1231 620 : DO i = 1, SIZE(efield_fields)
1232 620 : IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1233 310 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1234 10 : DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1235 : END IF
1236 310 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1237 300 : DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1238 : END IF
1239 310 : IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) &
1240 310 : DEALLOCATE (efield_fields(i)%efield%polarisation)
1241 310 : DEALLOCATE (efield_fields(i)%efield)
1242 : END IF
1243 : END DO
1244 310 : DEALLOCATE (efield_fields)
1245 : END IF
1246 8430 : END SUBROUTINE efield_fields_release
1247 :
1248 : ! **************************************************************************************************
1249 : !> \brief ...
1250 : !> \param dftb_control ...
1251 : ! **************************************************************************************************
1252 8430 : SUBROUTINE dftb_control_create(dftb_control)
1253 : TYPE(dftb_control_type), POINTER :: dftb_control
1254 :
1255 8430 : CPASSERT(.NOT. ASSOCIATED(dftb_control))
1256 84300 : ALLOCATE (dftb_control)
1257 :
1258 : NULLIFY (dftb_control%sk_pair_list)
1259 8430 : END SUBROUTINE dftb_control_create
1260 :
1261 : ! **************************************************************************************************
1262 : !> \brief ...
1263 : !> \param dftb_control ...
1264 : ! **************************************************************************************************
1265 8430 : SUBROUTINE dftb_control_release(dftb_control)
1266 : TYPE(dftb_control_type), POINTER :: dftb_control
1267 :
1268 8430 : IF (ASSOCIATED(dftb_control)) THEN
1269 8430 : IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1270 292 : DEALLOCATE (dftb_control%sk_pair_list)
1271 : END IF
1272 8430 : DEALLOCATE (dftb_control)
1273 : END IF
1274 8430 : END SUBROUTINE dftb_control_release
1275 :
1276 : ! **************************************************************************************************
1277 : !> \brief ...
1278 : !> \param xtb_control ...
1279 : ! **************************************************************************************************
1280 8430 : SUBROUTINE xtb_control_create(xtb_control)
1281 : TYPE(xtb_control_type), POINTER :: xtb_control
1282 :
1283 8430 : CPASSERT(.NOT. ASSOCIATED(xtb_control))
1284 59010 : ALLOCATE (xtb_control)
1285 :
1286 : NULLIFY (xtb_control%kab_param)
1287 : NULLIFY (xtb_control%kab_vals)
1288 : NULLIFY (xtb_control%kab_types)
1289 : NULLIFY (xtb_control%nonbonded)
1290 : NULLIFY (xtb_control%rcpair)
1291 :
1292 8430 : END SUBROUTINE xtb_control_create
1293 :
1294 : ! **************************************************************************************************
1295 : !> \brief ...
1296 : !> \param xtb_control ...
1297 : ! **************************************************************************************************
1298 8430 : SUBROUTINE xtb_control_release(xtb_control)
1299 : TYPE(xtb_control_type), POINTER :: xtb_control
1300 :
1301 8430 : IF (ASSOCIATED(xtb_control)) THEN
1302 8430 : IF (ASSOCIATED(xtb_control%kab_param)) THEN
1303 2 : DEALLOCATE (xtb_control%kab_param)
1304 : END IF
1305 8430 : IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1306 2 : DEALLOCATE (xtb_control%kab_vals)
1307 : END IF
1308 8430 : IF (ASSOCIATED(xtb_control%kab_types)) THEN
1309 2 : DEALLOCATE (xtb_control%kab_types)
1310 : END IF
1311 8430 : IF (ASSOCIATED(xtb_control%rcpair)) THEN
1312 982 : DEALLOCATE (xtb_control%rcpair)
1313 : END IF
1314 8430 : IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1315 6 : CALL pair_potential_p_release(xtb_control%nonbonded)
1316 : END IF
1317 8430 : DEALLOCATE (xtb_control)
1318 : END IF
1319 8430 : END SUBROUTINE xtb_control_release
1320 :
1321 : ! **************************************************************************************************
1322 : !> \brief ...
1323 : !> \param se_control ...
1324 : ! **************************************************************************************************
1325 8430 : SUBROUTINE se_control_create(se_control)
1326 : TYPE(semi_empirical_control_type), POINTER :: se_control
1327 :
1328 8430 : CPASSERT(.NOT. ASSOCIATED(se_control))
1329 42150 : ALLOCATE (se_control)
1330 8430 : END SUBROUTINE se_control_create
1331 :
1332 : ! **************************************************************************************************
1333 : !> \brief ...
1334 : !> \param se_control ...
1335 : ! **************************************************************************************************
1336 8430 : SUBROUTINE se_control_release(se_control)
1337 : TYPE(semi_empirical_control_type), POINTER :: se_control
1338 :
1339 8430 : IF (ASSOCIATED(se_control)) THEN
1340 8430 : DEALLOCATE (se_control)
1341 : END IF
1342 8430 : END SUBROUTINE se_control_release
1343 :
1344 : ! **************************************************************************************************
1345 : !> \brief ...
1346 : !> \param admm_control ...
1347 : ! **************************************************************************************************
1348 520 : SUBROUTINE admm_control_create(admm_control)
1349 : TYPE(admm_control_type), POINTER :: admm_control
1350 :
1351 520 : CPASSERT(.NOT. ASSOCIATED(admm_control))
1352 2600 : ALLOCATE (admm_control)
1353 :
1354 520 : END SUBROUTINE admm_control_create
1355 :
1356 : ! **************************************************************************************************
1357 : !> \brief ...
1358 : !> \param admm_control ...
1359 : ! **************************************************************************************************
1360 8434 : SUBROUTINE admm_control_release(admm_control)
1361 : TYPE(admm_control_type), POINTER :: admm_control
1362 :
1363 8434 : IF (ASSOCIATED(admm_control)) THEN
1364 560 : DEALLOCATE (admm_control)
1365 : END IF
1366 8434 : END SUBROUTINE admm_control_release
1367 :
1368 : ! **************************************************************************************************
1369 : !> \brief ...
1370 : !> \param expot_control ...
1371 : ! **************************************************************************************************
1372 16 : SUBROUTINE expot_control_create(expot_control)
1373 : TYPE(expot_control_type), POINTER :: expot_control
1374 :
1375 16 : CPASSERT(.NOT. ASSOCIATED(expot_control))
1376 16 : ALLOCATE (expot_control)
1377 : expot_control%read_from_cube = .FALSE.
1378 : expot_control%maxwell_solver = .FALSE.
1379 16 : expot_control%static = .TRUE.
1380 16 : expot_control%scaling_factor = 1.0_dp
1381 :
1382 16 : END SUBROUTINE expot_control_create
1383 :
1384 : ! **************************************************************************************************
1385 : !> \brief ...
1386 : !> \param expot_control ...
1387 : ! **************************************************************************************************
1388 8430 : SUBROUTINE expot_control_release(expot_control)
1389 : TYPE(expot_control_type), POINTER :: expot_control
1390 :
1391 8430 : IF (ASSOCIATED(expot_control)) THEN
1392 16 : DEALLOCATE (expot_control)
1393 : END IF
1394 :
1395 8430 : END SUBROUTINE expot_control_release
1396 :
1397 : ! **************************************************************************************************
1398 : !> \brief ...
1399 : !> \param maxwell_control ...
1400 : ! **************************************************************************************************
1401 0 : SUBROUTINE maxwell_control_create(maxwell_control)
1402 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1403 :
1404 0 : CPASSERT(.NOT. ASSOCIATED(maxwell_control))
1405 0 : ALLOCATE (maxwell_control)
1406 :
1407 0 : END SUBROUTINE maxwell_control_create
1408 :
1409 : ! **************************************************************************************************
1410 : !> \brief ...
1411 : !> \param maxwell_control ...
1412 : ! **************************************************************************************************
1413 8430 : SUBROUTINE maxwell_control_release(maxwell_control)
1414 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1415 :
1416 8430 : IF (ASSOCIATED(maxwell_control)) THEN
1417 0 : DEALLOCATE (maxwell_control)
1418 : END IF
1419 :
1420 8430 : END SUBROUTINE maxwell_control_release
1421 :
1422 0 : END MODULE cp_control_types
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