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 : CHARACTER(LEN=default_path_length) :: spinpol_param_file_name = ""
282 : !
283 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
284 : REAL(KIND=dp) :: epscn = 0.0_dp
285 : REAL(KIND=dp) :: rcdisp = 0.0_dp
286 : REAL(KIND=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
287 : REAL(KIND=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
288 : !
289 : REAL(KIND=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
290 : REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp
291 : REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
292 : REAL(KIND=dp) :: ken = 0.0_dp
293 : REAL(KIND=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
294 : REAL(KIND=dp) :: ben = 0.0_dp
295 : REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
296 : REAL(KIND=dp) :: enscale = 0.0_dp
297 : !
298 : LOGICAL :: xb_interaction = .FALSE.
299 : LOGICAL :: do_nonbonded = .FALSE.
300 : LOGICAL :: do_spinpol = .FALSE.
301 : LOGICAL :: coulomb_interaction = .FALSE.
302 : LOGICAL :: coulomb_lr = .FALSE.
303 : LOGICAL :: tb3_interaction = .FALSE.
304 : LOGICAL :: check_atomic_charges = .FALSE.
305 : LOGICAL :: var_dipole = .FALSE.
306 : !
307 : REAL(KIND=dp) :: xb_radius = 0.0_dp
308 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
309 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
310 : !
311 : CHARACTER(LEN=default_string_length), &
312 : DIMENSION(:, :), POINTER :: kab_param => NULL()
313 : INTEGER, DIMENSION(:, :), POINTER :: kab_types => NULL()
314 : INTEGER :: kab_nval = 0
315 : REAL(KIND=dp), DIMENSION(:), POINTER :: kab_vals => NULL()
316 : !
317 : INTEGER, DIMENSION(:), POINTER :: spinpol_type => NULL()
318 : REAL(KIND=dp), DIMENSION(:, :), &
319 : POINTER :: spinpol_vals => NULL()
320 : !
321 : TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
322 : REAL(KIND=dp) :: eps_pair = 0.0_dp
323 : REAL(KIND=dp), DIMENSION(:, :), &
324 : POINTER :: rcpair => NULL()
325 : !
326 : ! SRB terms
327 : REAL(KIND=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
328 : REAL(KIND=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
329 : !
330 : ! EN shift in EEQ (molecular=1 or crystaline=2)
331 : INTEGER :: enshift_type = 1
332 : TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
333 : TYPE(xtb_reference_cli_type) :: reference_cli
334 : END TYPE xtb_control_type
335 :
336 : ! **************************************************************************************************
337 : ! \brief Control parameters for semi empirical calculations
338 : ! **************************************************************************************************
339 : TYPE semi_empirical_control_type
340 : LOGICAL :: orthogonal_basis = .FALSE.
341 : LOGICAL :: analytical_gradients = .FALSE.
342 : LOGICAL :: force_kdsod_EX = .FALSE.
343 : LOGICAL :: do_ewald = .FALSE., do_ewald_r3 = .FALSE., do_ewald_gks = .FALSE.
344 : INTEGER :: integral_screening = 0, periodic_type = 0
345 : INTEGER :: max_multipole = 0
346 : INTEGER :: ga_ncells = 0
347 : REAL(KIND=dp) :: delta = 0.0_dp
348 : ! Dispersion pair potential
349 : LOGICAL :: dispersion = .FALSE.
350 : REAL(KIND=dp) :: rcdisp = 0.0_dp
351 : REAL(KIND=dp) :: epscn = 0.0_dp
352 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
353 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
354 : ! Parameters controlling the evaluation of the integrals
355 : REAL(KIND=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
356 : REAL(KIND=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
357 : REAL(KIND=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
358 : REAL(KIND=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
359 : END TYPE semi_empirical_control_type
360 :
361 : ! **************************************************************************************************
362 : ! \brief Control parameters for GAPW method within QUICKSTEP ***
363 : ! **************************************************************************************************
364 : TYPE gapw_control_type
365 : INTEGER :: basis_1c = 0
366 : REAL(KIND=dp) :: eps_fit = 0.0_dp, &
367 : eps_iso = 0.0_dp, &
368 : eps_Vrho0 = 0.0_dp, &
369 : eps_svd = 0.0_dp, &
370 : eps_cpc = 0.0_dp
371 : INTEGER :: ladd_rho0 = 0, &
372 : lmax_rho0 = 0, &
373 : lmax_sphere = 0, &
374 : quadrature = 0
375 : LOGICAL :: accurate_xcint = .FALSE.
376 : REAL(KIND=dp) :: aweights = 0.0_dp
377 : REAL(KIND=dp), DIMENSION(:), POINTER :: aw => NULL()
378 : LOGICAL :: alpha0_hard_from_input = .FALSE., &
379 : force_paw = .FALSE., &
380 : non_paw_atoms = .FALSE., &
381 : nopaw_as_gpw = .FALSE.
382 : REAL(KIND=dp) :: alpha0_hard = 0.0_dp
383 : REAL(KIND=dp) :: max_rad_local = 0.0_dp
384 : END TYPE gapw_control_type
385 :
386 : ! **************************************************************************************************
387 : ! \brief parameters for calculations involving a time dependent electric field
388 : ! **************************************************************************************************
389 : TYPE efield_type
390 : REAL(KIND=dp) :: actual_time = 0.0_dp
391 : REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation => NULL()
392 : INTEGER :: envelop_id = 0
393 : REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars => NULL()
394 : INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => NULL()
395 : REAL(KIND=dp) :: strength = 0.0_dp
396 : REAL(KIND=dp) :: amplitude = 0.0_dp
397 : REAL(KIND=dp) :: phase_offset = 0.0_dp
398 : REAL(KIND=dp) :: wavelength = 0.0_dp
399 : REAL(KIND=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
400 : END TYPE efield_type
401 :
402 : TYPE efield_p_type
403 : TYPE(efield_type), POINTER :: efield => NULL()
404 : END TYPE efield_p_type
405 :
406 : ! **************************************************************************************************
407 : ! \brief parameters for calculations involving a time dependent electric field
408 : ! **************************************************************************************************
409 : TYPE period_efield_type
410 : LOGICAL :: displacement_field = .FALSE.
411 : REAL(KIND=dp), DIMENSION(3) :: polarisation = 0.0_dp
412 : REAL(KIND=dp), DIMENSION(3) :: d_filter = 0.0_dp
413 : REAL(KIND=dp) :: strength = 0.0_dp
414 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
415 : INTEGER :: start_frame = 0
416 : INTEGER :: end_frame = -1
417 : END TYPE period_efield_type
418 :
419 : ! **************************************************************************************************
420 : ! \brief some parameters useful for mulliken_restraints
421 : ! **************************************************************************************************
422 : TYPE mulliken_restraint_type
423 : REAL(KIND=dp) :: strength = 0.0_dp
424 : REAL(KIND=dp) :: TARGET = 0.0_dp
425 : INTEGER :: natoms = 0
426 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
427 : END TYPE mulliken_restraint_type
428 :
429 : ! **************************************************************************************************
430 : ! \brief some parameters useful for ddapc_restraints
431 : ! **************************************************************************************************
432 : TYPE ddapc_restraint_type
433 : INTEGER :: ref_count = 0
434 : REAL(KIND=dp) :: strength = 0.0_dp
435 : REAL(KIND=dp) :: TARGET = 0.0_dp
436 : REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
437 : INTEGER :: functional_form = 0
438 : INTEGER :: natoms = 0
439 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
440 : REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
441 : INTEGER :: density_type = 0
442 : END TYPE ddapc_restraint_type
443 :
444 : ! **************************************************************************************************
445 : ! \brief some parameters useful for s2_restraints
446 : ! **************************************************************************************************
447 : TYPE s2_restraint_type
448 : REAL(KIND=dp) :: strength = 0.0_dp
449 : REAL(KIND=dp) :: TARGET = 0.0_dp
450 : REAL(KIND=dp) :: s2_order_p = 0.0_dp
451 : INTEGER :: functional_form = 0
452 : END TYPE s2_restraint_type
453 :
454 : ! **************************************************************************************************
455 : ! \brief some parameters useful for auxiliary density matrix method
456 : ! **************************************************************************************************
457 : TYPE admm_block_type
458 : INTEGER, DIMENSION(:), ALLOCATABLE :: list
459 : END TYPE admm_block_type
460 :
461 : TYPE admm_control_type
462 : REAL(KIND=dp) :: eps_filter = 0.0_dp
463 : INTEGER :: admm_type = 0
464 : INTEGER :: purification_method = 0
465 : INTEGER :: method = 0
466 : LOGICAL :: charge_constrain = .FALSE.
467 : INTEGER :: scaling_model = 0
468 : INTEGER :: aux_exch_func = 0
469 : LOGICAL :: aux_exch_func_param = .FALSE.
470 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
471 : TYPE(admm_block_type), DIMENSION(:), &
472 : ALLOCATABLE :: blocks
473 : END TYPE admm_control_type
474 :
475 : ! **************************************************************************************************
476 : ! \brief Parameters for external potential
477 : ! **************************************************************************************************
478 : TYPE expot_control_type
479 : LOGICAL :: read_from_cube = .FALSE.
480 : LOGICAL :: maxwell_solver = .FALSE.
481 : LOGICAL :: static = .FALSE.
482 : REAL(KIND=dp) :: scaling_factor = 0.0_dp
483 : END TYPE expot_control_type
484 :
485 : ! **************************************************************************************************
486 : ! \brief Parameters useful for Maxwell equation evaluation of external potential
487 : ! **************************************************************************************************
488 : TYPE maxwell_control_type
489 : LOGICAL :: log_test = .FALSE.
490 : INTEGER :: int_test = 0
491 : REAL(KIND=dp) :: real_test = 0.0_dp
492 : END TYPE maxwell_control_type
493 :
494 : ! **************************************************************************************************
495 : ! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
496 : ! eps_pgf_orb: Cutoff value for the interaction of the primitive
497 : ! Gaussian-type functions (primitive basis functions).
498 : ! **************************************************************************************************
499 : TYPE qs_control_type
500 : INTEGER :: method_id = 0
501 : REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
502 : eps_kg_orb = 0.0_dp, &
503 : eps_pgf_orb = 0.0_dp, &
504 : eps_ppl = 0.0_dp, &
505 : eps_ppnl = 0.0_dp, &
506 : eps_rho_gspace = 0.0_dp, &
507 : eps_rho_rspace = 0.0_dp, &
508 : eps_filter_matrix = 0.0_dp, &
509 : eps_gvg_rspace = 0.0_dp, &
510 : progression_factor = 0.0_dp, &
511 : relative_cutoff = 0.0_dp
512 : LOGICAL :: do_almo_scf = .FALSE.
513 : LOGICAL :: do_ls_scf = .FALSE.
514 : LOGICAL :: do_kg = .FALSE.
515 : LOGICAL :: commensurate_mgrids = .FALSE.
516 : LOGICAL :: realspace_mgrids = .FALSE.
517 : LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
518 : LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
519 : LOGICAL :: lri_optbas = .FALSE.
520 : LOGICAL :: ofgpw = .FALSE.
521 : LOGICAL :: dftb = .FALSE.
522 : LOGICAL :: xtb = .FALSE.
523 : LOGICAL :: semi_empirical = .FALSE.
524 : LOGICAL :: mulliken_restraint = .FALSE.
525 : LOGICAL :: ddapc_restraint = .FALSE.
526 : LOGICAL :: ddapc_restraint_is_spin = .FALSE.
527 : LOGICAL :: ddapc_explicit_potential = .FALSE.
528 : LOGICAL :: cdft = .FALSE.
529 : LOGICAL :: et_coupling_calc = .FALSE.
530 : LOGICAL :: s2_restraint = .FALSE.
531 : INTEGER :: do_ppl_method = 0
532 : INTEGER :: wf_interpolation_method_nr = 0
533 : INTEGER :: wf_extrapolation_order = 0
534 : INTEGER :: periodicity = 0
535 : REAL(KIND=dp) :: pairlist_radius = 0.0_dp
536 : REAL(KIND=dp) :: cutoff = 0.0_dp
537 : REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
538 : TYPE(mulliken_restraint_type), &
539 : POINTER :: mulliken_restraint_control => NULL()
540 : TYPE(ddapc_restraint_type), &
541 : DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
542 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
543 : TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
544 : TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
545 : TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
546 : TYPE(semi_empirical_control_type), &
547 : POINTER :: se_control => NULL()
548 : TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
549 : TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
550 : LOGICAL :: skip_load_balance_distributed = .FALSE.
551 : ! Types of subsystems for embedding
552 : LOGICAL :: ref_embed_subsys = .FALSE.
553 : LOGICAL :: cluster_embed_subsys = .FALSE.
554 : LOGICAL :: high_level_embed_subsys = .FALSE.
555 : LOGICAL :: dfet_embedded = .FALSE.
556 : LOGICAL :: dmfet_embedded = .FALSE.
557 : END TYPE qs_control_type
558 :
559 : ! **************************************************************************************************
560 : ! \brief Control parameters for the SCCS models
561 : ! **************************************************************************************************
562 : TYPE sccs_control_type
563 : LOGICAL :: sccs_activated = .FALSE., &
564 : saa_activated = .FALSE.
565 : INTEGER :: derivative_method = 0, &
566 : max_iter = 0, &
567 : method_id = 0
568 : REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
569 : beta = 0.0_dp, &
570 : beta_solvent = 0.0_dp, &
571 : delta_rho = 0.0_dp, &
572 : eps_sccs = 0.0_dp, &
573 : eps_scf = 0.0_dp, &
574 : epsilon_solvent = 0.0_dp, &
575 : gamma_solvent = 0.0_dp, &
576 : mixing = 0.0_dp, &
577 : rho_zero = 0.0_dp, &
578 : rho_max = 0.0_dp, &
579 : rho_min = 0.0_dp, &
580 : f0 = 0.0_dp, &
581 : delta_eta = 0.0_dp, &
582 : alpha_zeta = 0.0_dp, &
583 : delta_zeta = 0.0_dp, &
584 : R_solv = 0.0_dp
585 : END TYPE sccs_control_type
586 :
587 : ! **************************************************************************************************
588 : ! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
589 : ! \par ATTRIBUTES
590 : ! \par NOTES
591 : ! **************************************************************************************************
592 : TYPE stda_control_type
593 : LOGICAL :: do_ewald = .FALSE.
594 : LOGICAL :: do_exchange = .FALSE.
595 : REAL(KIND=dp) :: hfx_fraction = 0.0_dp
596 : REAL(KIND=dp) :: eps_td_filter = 0.0_dp
597 : REAL(KIND=dp) :: mn_alpha = 0.0_dp
598 : REAL(KIND=dp) :: mn_beta = 0.0_dp
599 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
600 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
601 : END TYPE stda_control_type
602 :
603 : ! **************************************************************************************************
604 : ! \brief Control parameters for smeared occupation
605 : ! \par ATTRIBUTES
606 : ! \par NOTES
607 : ! **************************************************************************************************
608 : TYPE smeared_type
609 : REAL(KIND=dp), DIMENSION(:), POINTER :: fermia => NULL()
610 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: fermib => NULL()
611 : END TYPE smeared_type
612 :
613 : ! **************************************************************************************************
614 : ! \brief Control parameters for the planar averaged Hartree potential
615 : ! **************************************************************************************************
616 : TYPE paep_control_type
617 : INTEGER :: surf_normal = 0
618 : END TYPE paep_control_type
619 :
620 : ! **************************************************************************************************
621 : ! \brief Control parameters for the planar counter charge density
622 : ! **************************************************************************************************
623 : TYPE pcc_control_type
624 : INTEGER :: surf_normal = 0
625 : REAL(KIND=dp) :: dist_edge = 0.0_dp, &
626 : gau_a = 0.0_dp, &
627 : gau_c = 0.0_dp, &
628 : charge = 0.0_dp
629 : END TYPE pcc_control_type
630 :
631 : ! **************************************************************************************************
632 : ! \brief Control parameters for a Time-Dependent DFT calculation.
633 : ! **************************************************************************************************
634 : TYPE tddfpt2_control_type
635 : !> compute TDDFPT excitation energies and oscillator strengths
636 : LOGICAL :: enabled = .FALSE.
637 : !> number of excited states to converge
638 : INTEGER :: nstates = 0
639 : !> maximal number of iterations to be performed
640 : INTEGER :: niters = 0
641 : !> maximal number of Krylov space vectors
642 : INTEGER :: nkvs = 0
643 : !> number of unoccupied (virtual) molecular orbitals to consider
644 : INTEGER :: nlumo = 0
645 : !> minimal number of MPI processes to be used per excited state
646 : INTEGER :: nprocs = 0
647 : !> type of kernel function/approximation to use
648 : INTEGER :: kernel = 0
649 : !> type of spin excitations to compute
650 : INTEGER :: spinflip = 0
651 : !> for full kernel, do we have HFX/ADMM
652 : LOGICAL :: do_hfx = .FALSE.
653 : LOGICAL :: do_admm = .FALSE.
654 : !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
655 : LOGICAL :: do_hfxsr = .FALSE.
656 : LOGICAL :: hfxsr_re_int = .TRUE.
657 : INTEGER :: hfxsr_primbas = 0
658 : LOGICAL :: do_hfxlr = .FALSE.
659 : REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
660 : LOGICAL :: do_exck = .FALSE.
661 : !> options used in sTDA calculation (Kernel)
662 : TYPE(stda_control_type) :: stda_control = stda_control_type()
663 : !> algorithm to correct orbital energies
664 : INTEGER :: oe_corr = 0
665 : !> eigenvalue shifts
666 : REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
667 : !> active orbitals
668 : INTEGER, DIMENSION(2) :: nactive = -1
669 : !> target accuracy
670 : REAL(kind=dp) :: conv = 0.0_dp
671 : !> the smallest excitation amplitude to print
672 : REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
673 : !> threshold which controls when two wave functions considered to be orthogonal:
674 : !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
675 : REAL(kind=dp) :: orthogonal_eps = 0.0_dp
676 : !> read guess wave functions from restart file if exists
677 : LOGICAL :: is_restart = .FALSE.
678 : !> compute triplet excited states using spin-unpolarised molecular orbitals
679 : LOGICAL :: rks_triplets = .FALSE.
680 : !> local resolution of identity for Coulomb contribution
681 : LOGICAL :: do_lrigpw = .FALSE.
682 : !> smeared occupation
683 : LOGICAL :: do_smearing = .FALSE.
684 : !> dynamical correlation
685 : LOGICAL :: do_bse = .FALSE.
686 : LOGICAL :: do_bse_w_only = .FALSE.
687 : LOGICAL :: do_bse_gw_only = .FALSE.
688 : ! automatic generation of auxiliary basis for LRI-TDDFT
689 : INTEGER :: auto_basis_p_lri_aux = 1
690 : !> use symmetric definition of ADMM Kernel correction
691 : LOGICAL :: admm_symm = .FALSE.
692 : !> Use/Ignore possible ADMM Kernel XC correction
693 : LOGICAL :: admm_xc_correction = .FALSE.
694 : ! Compute exciton descriptors
695 : LOGICAL :: do_exciton_descriptors = .FALSE.
696 : LOGICAL :: do_directional_exciton_descriptors = .FALSE.
697 : !
698 : ! DIPOLE_MOMENTS subsection
699 : !
700 : ! form of the dipole operator used to compute oscillator strengths
701 : INTEGER :: dipole_form = 0
702 : !> type of the reference point used for calculation of electrostatic dipole moments
703 : INTEGER :: dipole_reference = 0
704 : !> user-defined reference point
705 : REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
706 : !
707 : ! SOC subsection
708 : LOGICAL :: do_soc = .FALSE.
709 : !
710 : ! MGRID subsection
711 : !
712 : !> number of plain-wave grids
713 : INTEGER :: mgrid_ngrids = 0
714 : !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
715 : LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
716 : !> signals that MGRID section has been explicitly given. Other mgrid_* variables
717 : !> are not initialised when it is equal to .FALSE. as in this case the default
718 : !> set of plain-wave grids will be used
719 : LOGICAL :: mgrid_is_explicit = .FALSE.
720 : !> same as qs_control%realspace_mgrids
721 : LOGICAL :: mgrid_realspace_mgrids = .FALSE.
722 : !> do not perform load balancing
723 : LOGICAL :: mgrid_skip_load_balance = .FALSE.
724 : !> cutoff value at the finest grid level
725 : REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
726 : !> cutoff at the next grid level will be smaller then the cutoff
727 : !> at the current grid by this number of times
728 : REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
729 : !> cutoff that determines to which grid a particular Gaussian function will be mapped
730 : REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
731 : !> manually provided the list of cutoff values for each grid level
732 : !> (when it is null(), the cutoff values will be assigned automatically)
733 : REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
734 : !> Parameter for smeared occupation TDA
735 : TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => NULL()
736 : END TYPE tddfpt2_control_type
737 :
738 : ! **************************************************************************************************
739 : !> \brief
740 : ! **************************************************************************************************
741 : TYPE rixs_control_type
742 :
743 : LOGICAL :: enabled = .FALSE.
744 : INTEGER :: core_states = 0
745 : INTEGER :: valence_states = 0
746 :
747 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
748 : TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => NULL()
749 :
750 : END TYPE rixs_control_type
751 :
752 : ! **************************************************************************************************
753 : ! \brief Control parameters for a DFT calculation
754 : ! \par History
755 : ! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
756 : ! **************************************************************************************************
757 : TYPE dft_control_type
758 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
759 : TYPE(period_efield_type), POINTER :: period_efield => NULL()
760 : TYPE(qs_control_type), POINTER :: qs_control => NULL()
761 : TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
762 : TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
763 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
764 : TYPE(rixs_control_type), POINTER :: rixs_control => NULL()
765 : TYPE(xas_control_type), POINTER :: xas_control => NULL()
766 : TYPE(expot_control_type), POINTER :: expot_control => NULL()
767 : TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
768 : TYPE(smeagol_control_type), POINTER :: smeagol_control => NULL()
769 : TYPE(paep_control_type), POINTER :: paep_control => NULL()
770 : TYPE(pcc_control_type), POINTER :: pcc_control => NULL()
771 : TYPE(efield_p_type), POINTER, &
772 : DIMENSION(:) :: efield_fields => NULL()
773 : TYPE(hairy_probes_type), POINTER, &
774 : DIMENSION(:) :: probe => NULL()
775 : INTEGER :: nspins = 0, &
776 : charge = 0, &
777 : multiplicity = 0, &
778 : sic_method_id = 0, &
779 : plus_u_method_id = 0, &
780 : dir_surf_dip = 0, &
781 : nimages = 1
782 : INTEGER :: sic_list_id = 0
783 : INTEGER :: auto_basis_ri_aux = 1, &
784 : auto_basis_aux_fit = 1, &
785 : auto_basis_lri_aux = 1, &
786 : auto_basis_p_lri_aux = 1, &
787 : auto_basis_ri_hxc = 1, &
788 : auto_basis_ri_xas = 1, &
789 : auto_basis_ri_hfx = 1, &
790 : localize_each = 1
791 : REAL(KIND=dp) :: relax_multiplicity = 0.0_dp, &
792 : sic_scaling_a = 0.0_dp, &
793 : sic_scaling_b = 0.0_dp, &
794 : pos_dir_surf_dip = 0.0_dp
795 : LOGICAL :: do_xas_calculation = .FALSE., &
796 : do_xas_tdp_calculation = .FALSE., &
797 : drho_by_collocation = .FALSE., &
798 : use_kinetic_energy_density = .FALSE., &
799 : restricted = .FALSE., &
800 : roks = .FALSE., &
801 : uks = .FALSE., &
802 : lsd = .FALSE., &
803 : dft_plus_u = .FALSE., &
804 : apply_efield = .FALSE., &
805 : apply_efield_field = .FALSE., &
806 : apply_vector_potential = .FALSE., &
807 : apply_period_efield = .FALSE., &
808 : apply_external_potential = .FALSE., &
809 : eval_external_potential = .FALSE., &
810 : do_admm = .FALSE., &
811 : do_admm_dm = .FALSE., &
812 : do_admm_mo = .FALSE., &
813 : smear = .FALSE., &
814 : low_spin_roks = .FALSE., &
815 : apply_external_density = .FALSE., &
816 : read_external_density = .FALSE., &
817 : apply_external_vxc = .FALSE., &
818 : read_external_vxc = .FALSE., &
819 : correct_surf_dip = .FALSE., &
820 : surf_dip_correct_switch = .FALSE., &
821 : switch_surf_dip = .FALSE., &
822 : correct_el_density_dip = .FALSE., &
823 : do_sccs = .FALSE., &
824 : apply_embed_pot = .FALSE., &
825 : apply_dmfet_pot = .FALSE., &
826 : hairy_probes = .FALSE., &
827 : do_paep = .FALSE., &
828 : do_pcc = .FALSE., &
829 : ! If true, then no other XC functionals are allowed
830 : use_gauxc = .FALSE.
831 : END TYPE dft_control_type
832 :
833 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
834 :
835 : ! Public data types
836 :
837 : PUBLIC :: dft_control_type, &
838 : qs_control_type, &
839 : gapw_control_type, &
840 : tddfpt2_control_type, &
841 : rixs_control_type, &
842 : proj_mo_type, &
843 : efield_type, &
844 : mulliken_restraint_type, &
845 : ddapc_restraint_type, &
846 : dftb_control_type, &
847 : xtb_control_type, &
848 : xtb_reference_cli_type, &
849 : semi_empirical_control_type, &
850 : s2_restraint_type, &
851 : admm_control_type, &
852 : maxwell_control_type, &
853 : expot_control_type, &
854 : rtp_control_type, &
855 : sccs_control_type, &
856 : stda_control_type, &
857 : smeared_type, &
858 : hairy_probes_type, &
859 : paep_control_type, &
860 : pcc_control_type
861 :
862 : ! Public subroutines
863 :
864 : PUBLIC :: dft_control_release, &
865 : dft_control_create, &
866 : admm_control_create, &
867 : admm_control_release, &
868 : maxwell_control_create, &
869 : expot_control_create, &
870 : ddapc_control_create, &
871 : rixs_control_create, &
872 : rixs_control_release
873 :
874 : CONTAINS
875 :
876 : ! **************************************************************************************************
877 : !> \brief create the mulliken_restraint_type
878 : !> \param mulliken_restraint_control ...
879 : !> \par History
880 : !> 02.2005 created [Joost VandeVondele]
881 : ! **************************************************************************************************
882 8664 : SUBROUTINE mulliken_control_create(mulliken_restraint_control)
883 : TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
884 :
885 8664 : mulliken_restraint_control%strength = 0.1_dp
886 8664 : mulliken_restraint_control%target = 1.0_dp
887 : mulliken_restraint_control%natoms = 0
888 : NULLIFY (mulliken_restraint_control%atoms)
889 8664 : END SUBROUTINE mulliken_control_create
890 :
891 : ! **************************************************************************************************
892 : !> \brief release the mulliken_restraint_type
893 : !> \param mulliken_restraint_control ...
894 : !> \par History
895 : !> 02.2005 created [Joost VandeVondele]
896 : ! **************************************************************************************************
897 8664 : SUBROUTINE mulliken_control_release(mulliken_restraint_control)
898 : TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
899 :
900 8664 : IF (ASSOCIATED(mulliken_restraint_control%atoms)) THEN
901 2 : DEALLOCATE (mulliken_restraint_control%atoms)
902 : END IF
903 8664 : mulliken_restraint_control%strength = 0.0_dp
904 8664 : mulliken_restraint_control%target = 0.0_dp
905 8664 : mulliken_restraint_control%natoms = 0
906 8664 : END SUBROUTINE mulliken_control_release
907 :
908 : ! **************************************************************************************************
909 : !> \brief create the ddapc_restraint_type
910 : !> \param ddapc_restraint_control ...
911 : !> \par History
912 : !> 02.2006 created [Joost VandeVondele]
913 : ! **************************************************************************************************
914 18 : SUBROUTINE ddapc_control_create(ddapc_restraint_control)
915 : TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
916 :
917 : ddapc_restraint_control%density_type = do_full_density
918 18 : ddapc_restraint_control%strength = 0.1_dp
919 : ddapc_restraint_control%ddapc_order_p = 0.0_dp
920 18 : ddapc_restraint_control%functional_form = -1
921 18 : ddapc_restraint_control%target = 1.0_dp
922 : ddapc_restraint_control%natoms = 0
923 : NULLIFY (ddapc_restraint_control%atoms)
924 : NULLIFY (ddapc_restraint_control%coeff)
925 :
926 18 : END SUBROUTINE ddapc_control_create
927 :
928 : ! **************************************************************************************************
929 : !> \brief release the ddapc_restraint_type
930 : !> \param ddapc_restraint_control ...
931 : !> \par History
932 : !> 02.2006 created [Joost VandeVondele]
933 : ! **************************************************************************************************
934 18 : SUBROUTINE ddapc_control_release(ddapc_restraint_control)
935 : TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
936 :
937 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) THEN
938 18 : DEALLOCATE (ddapc_restraint_control%atoms)
939 : END IF
940 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) THEN
941 18 : DEALLOCATE (ddapc_restraint_control%coeff)
942 : END IF
943 18 : ddapc_restraint_control%strength = 0.0_dp
944 18 : ddapc_restraint_control%target = 0.0_dp
945 18 : ddapc_restraint_control%natoms = 0
946 18 : END SUBROUTINE ddapc_control_release
947 :
948 : ! **************************************************************************************************
949 : !> \brief create the s2_restraint_type
950 : !> \param s2_restraint_control ...
951 : !> \par History
952 : !> 03.2006 created [Joost VandeVondele]
953 : ! **************************************************************************************************
954 8664 : SUBROUTINE s2_control_create(s2_restraint_control)
955 : TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
956 :
957 8664 : s2_restraint_control%strength = 0.1_dp
958 : s2_restraint_control%s2_order_p = 0.0_dp
959 8664 : s2_restraint_control%functional_form = -1
960 8664 : s2_restraint_control%target = 1.0_dp
961 8664 : END SUBROUTINE s2_control_create
962 :
963 : ! **************************************************************************************************
964 : !> \brief release the s2_restraint_type
965 : !> \param s2_restraint_control ...
966 : !> \par History
967 : !> 03.2006 created [Joost VandeVondele]
968 : ! **************************************************************************************************
969 8664 : SUBROUTINE s2_control_release(s2_restraint_control)
970 : TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
971 :
972 8664 : s2_restraint_control%strength = 0.0_dp
973 8664 : s2_restraint_control%target = 0.0_dp
974 8664 : END SUBROUTINE s2_control_release
975 :
976 : ! **************************************************************************************************
977 : !> \brief allocates and perform a very basic initialization
978 : !> \param dft_control the object to create
979 : !> \par History
980 : !> 02.2003 created [fawzi]
981 : !> \author fawzi
982 : ! **************************************************************************************************
983 8664 : SUBROUTINE dft_control_create(dft_control)
984 : TYPE(dft_control_type), INTENT(OUT) :: dft_control
985 :
986 : NULLIFY (dft_control%xas_control)
987 : NULLIFY (dft_control%qs_control)
988 : NULLIFY (dft_control%tddfpt2_control)
989 : NULLIFY (dft_control%rixs_control)
990 : NULLIFY (dft_control%efield_fields)
991 : NULLIFY (dft_control%period_efield)
992 : NULLIFY (dft_control%admm_control)
993 : NULLIFY (dft_control%expot_control)
994 : NULLIFY (dft_control%maxwell_control)
995 : NULLIFY (dft_control%smeagol_control)
996 : NULLIFY (dft_control%rtp_control)
997 : NULLIFY (dft_control%sccs_control)
998 : NULLIFY (dft_control%probe)
999 : NULLIFY (dft_control%paep_control)
1000 : NULLIFY (dft_control%pcc_control)
1001 : dft_control%do_sccs = .FALSE.
1002 : dft_control%apply_embed_pot = .FALSE.
1003 : dft_control%apply_dmfet_pot = .FALSE.
1004 : dft_control%hairy_probes = .FALSE.
1005 : dft_control%do_pcc = .FALSE.
1006 : dft_control%do_paep = .FALSE.
1007 8664 : CALL qs_control_create(dft_control%qs_control)
1008 8664 : CALL tddfpt2_control_create(dft_control%tddfpt2_control)
1009 8664 : CALL rixs_control_create(dft_control%rixs_control)
1010 8664 : CALL smeagol_control_create(dft_control%smeagol_control)
1011 8664 : END SUBROUTINE dft_control_create
1012 :
1013 : ! **************************************************************************************************
1014 : !> \brief ...
1015 : !> \param dft_control ...
1016 : !> \par History
1017 : !> 02.2003 created [fawzi]
1018 : !> \author fawzi
1019 : ! **************************************************************************************************
1020 8664 : SUBROUTINE dft_control_release(dft_control)
1021 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1022 :
1023 : INTEGER :: i
1024 :
1025 8664 : CALL qs_control_release(dft_control%qs_control)
1026 8664 : CALL tddfpt2_control_release(dft_control%tddfpt2_control)
1027 8664 : CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
1028 8664 : IF (ASSOCIATED(dft_control%xas_control)) THEN
1029 42 : CALL xas_control_release(dft_control%xas_control)
1030 42 : DEALLOCATE (dft_control%xas_control)
1031 : END IF
1032 8664 : CALL admm_control_release(dft_control%admm_control)
1033 8664 : CALL expot_control_release(dft_control%expot_control)
1034 8664 : CALL maxwell_control_release(dft_control%maxwell_control)
1035 8664 : CALL smeagol_control_release(dft_control%smeagol_control)
1036 8664 : CALL efield_fields_release(dft_control%efield_fields)
1037 8664 : IF (ASSOCIATED(dft_control%probe)) THEN
1038 12 : DO i = 1, SIZE(dft_control%probe)
1039 12 : DEALLOCATE (dft_control%probe(i)%atom_ids)
1040 : END DO
1041 4 : DEALLOCATE (dft_control%probe)
1042 : END IF
1043 8664 : IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
1044 8664 : IF (ASSOCIATED(dft_control%period_efield)) THEN
1045 76 : DEALLOCATE (dft_control%period_efield)
1046 : END IF
1047 8664 : IF (ASSOCIATED(dft_control%rtp_control)) THEN
1048 256 : CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
1049 256 : DEALLOCATE (dft_control%rtp_control)
1050 : END IF
1051 8664 : IF (ASSOCIATED(dft_control%pcc_control)) DEALLOCATE (dft_control%pcc_control)
1052 8664 : IF (ASSOCIATED(dft_control%paep_control)) DEALLOCATE (dft_control%paep_control)
1053 :
1054 8664 : END SUBROUTINE dft_control_release
1055 :
1056 : ! **************************************************************************************************
1057 : !> \brief ...
1058 : !> \param qs_control ...
1059 : ! **************************************************************************************************
1060 8664 : SUBROUTINE qs_control_create(qs_control)
1061 : TYPE(qs_control_type), POINTER :: qs_control
1062 :
1063 8664 : CPASSERT(.NOT. ASSOCIATED(qs_control))
1064 34656 : ALLOCATE (qs_control)
1065 :
1066 : NULLIFY (qs_control%e_cutoff)
1067 : NULLIFY (qs_control%gapw_control)
1068 : NULLIFY (qs_control%mulliken_restraint_control)
1069 : NULLIFY (qs_control%ddapc_restraint_control)
1070 : NULLIFY (qs_control%s2_restraint_control)
1071 : NULLIFY (qs_control%se_control)
1072 : NULLIFY (qs_control%dftb_control)
1073 : NULLIFY (qs_control%xtb_control)
1074 : NULLIFY (qs_control%cdft_control)
1075 : NULLIFY (qs_control%ddapc_restraint_control)
1076 :
1077 8664 : ALLOCATE (qs_control%mulliken_restraint_control)
1078 8664 : CALL mulliken_control_create(qs_control%mulliken_restraint_control)
1079 8664 : ALLOCATE (qs_control%s2_restraint_control)
1080 8664 : CALL s2_control_create(qs_control%s2_restraint_control)
1081 8664 : ALLOCATE (qs_control%gapw_control)
1082 8664 : CALL se_control_create(qs_control%se_control)
1083 8664 : CALL dftb_control_create(qs_control%dftb_control)
1084 8664 : CALL xtb_control_create(qs_control%xtb_control)
1085 25992 : ALLOCATE (qs_control%cdft_control)
1086 8664 : CALL cdft_control_create(qs_control%cdft_control)
1087 8664 : END SUBROUTINE qs_control_create
1088 :
1089 : ! **************************************************************************************************
1090 : !> \brief ...
1091 : !> \param qs_control ...
1092 : ! **************************************************************************************************
1093 8664 : SUBROUTINE qs_control_release(qs_control)
1094 : TYPE(qs_control_type), POINTER :: qs_control
1095 :
1096 : INTEGER :: i
1097 :
1098 8664 : IF (ASSOCIATED(qs_control)) THEN
1099 8664 : CALL mulliken_control_release(qs_control%mulliken_restraint_control)
1100 8664 : DEALLOCATE (qs_control%mulliken_restraint_control)
1101 8664 : CALL s2_control_release(qs_control%s2_restraint_control)
1102 8664 : DEALLOCATE (qs_control%s2_restraint_control)
1103 8664 : CALL se_control_release(qs_control%se_control)
1104 8664 : CALL dftb_control_release(qs_control%dftb_control)
1105 8664 : CALL xtb_control_release(qs_control%xtb_control)
1106 8664 : IF (ASSOCIATED(qs_control%cdft_control)) THEN
1107 8664 : CALL cdft_control_release(qs_control%cdft_control)
1108 8664 : DEALLOCATE (qs_control%cdft_control)
1109 : END IF
1110 :
1111 8664 : IF (ASSOCIATED(qs_control%e_cutoff)) THEN
1112 8664 : DEALLOCATE (qs_control%e_cutoff)
1113 : END IF
1114 8664 : IF (ASSOCIATED(qs_control%gapw_control)) THEN
1115 8664 : IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
1116 266 : DEALLOCATE (qs_control%gapw_control%aw)
1117 : END IF
1118 8664 : DEALLOCATE (qs_control%gapw_control)
1119 : END IF
1120 8664 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
1121 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
1122 32 : CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
1123 : END DO
1124 14 : DEALLOCATE (qs_control%ddapc_restraint_control)
1125 : END IF
1126 8664 : DEALLOCATE (qs_control)
1127 : END IF
1128 8664 : END SUBROUTINE qs_control_release
1129 :
1130 : ! **************************************************************************************************
1131 : !> \brief allocate control options for Time-Dependent Density Functional Theory calculation
1132 : !> \param tddfpt_control an object to create
1133 : !> \par History
1134 : !> * 05.2016 created [Sergey Chulkov]
1135 : ! **************************************************************************************************
1136 34688 : SUBROUTINE tddfpt2_control_create(tddfpt_control)
1137 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1138 :
1139 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
1140 :
1141 : INTEGER :: handle
1142 :
1143 17344 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
1144 17344 : CALL timeset(routineN, handle)
1145 :
1146 69376 : ALLOCATE (tddfpt_control)
1147 : tddfpt_control%do_soc = .FALSE.
1148 :
1149 17344 : CALL timestop(handle)
1150 17344 : END SUBROUTINE tddfpt2_control_create
1151 :
1152 : ! **************************************************************************************************
1153 : !> \brief release memory allocated for TDDFT control options
1154 : !> \param tddfpt_control an object to release
1155 : !> \par History
1156 : !> * 05.2016 created [Sergey Chulkov]
1157 : ! **************************************************************************************************
1158 17344 : SUBROUTINE tddfpt2_control_release(tddfpt_control)
1159 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1160 :
1161 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'
1162 :
1163 : INTEGER :: handle
1164 :
1165 17344 : CALL timeset(routineN, handle)
1166 :
1167 17344 : IF (ASSOCIATED(tddfpt_control)) THEN
1168 17344 : DEALLOCATE (tddfpt_control)
1169 : END IF
1170 :
1171 17344 : CALL timestop(handle)
1172 17344 : END SUBROUTINE tddfpt2_control_release
1173 :
1174 : ! **************************************************************************************************
1175 : !> \brief Creates and initializes the rixs_control_type
1176 : !> \param rixs_control the type to initialize
1177 : ! **************************************************************************************************
1178 8680 : SUBROUTINE rixs_control_create(rixs_control)
1179 : TYPE(rixs_control_type), POINTER :: rixs_control
1180 :
1181 8680 : CPASSERT(.NOT. ASSOCIATED(rixs_control))
1182 8680 : ALLOCATE (rixs_control)
1183 :
1184 : NULLIFY (rixs_control%tddfpt2_control)
1185 8680 : CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1186 8680 : NULLIFY (rixs_control%xas_tdp_control)
1187 8680 : CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1188 :
1189 8680 : END SUBROUTINE rixs_control_create
1190 :
1191 : ! **************************************************************************************************
1192 : !> \brief Releases the rixs_control_type
1193 : !> \param rixs_control ...
1194 : ! **************************************************************************************************
1195 8680 : SUBROUTINE rixs_control_release(rixs_control)
1196 : TYPE(rixs_control_type), POINTER :: rixs_control
1197 :
1198 8680 : IF (ASSOCIATED(rixs_control)) THEN
1199 8680 : CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1200 8680 : CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1201 :
1202 8680 : DEALLOCATE (rixs_control)
1203 : END IF
1204 :
1205 8680 : END SUBROUTINE rixs_control_release
1206 :
1207 : ! **************************************************************************************************
1208 : !> \brief ...
1209 : !> \param proj_mo_list ...
1210 : ! **************************************************************************************************
1211 256 : SUBROUTINE proj_mo_list_release(proj_mo_list)
1212 : TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1213 :
1214 : INTEGER :: i, mo_ref_nbr
1215 :
1216 256 : IF (ASSOCIATED(proj_mo_list)) THEN
1217 50 : DO i = 1, SIZE(proj_mo_list)
1218 50 : IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1219 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) THEN
1220 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1221 : END IF
1222 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1223 192 : DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1224 192 : CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1225 : END DO
1226 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1227 : END IF
1228 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) THEN
1229 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1230 : END IF
1231 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) THEN
1232 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1233 : END IF
1234 46 : DEALLOCATE (proj_mo_list(i)%proj_mo)
1235 : END IF
1236 : END DO
1237 4 : DEALLOCATE (proj_mo_list)
1238 : END IF
1239 256 : END SUBROUTINE proj_mo_list_release
1240 :
1241 : ! **************************************************************************************************
1242 : !> \brief ...
1243 : !> \param efield_fields ...
1244 : ! **************************************************************************************************
1245 8664 : SUBROUTINE efield_fields_release(efield_fields)
1246 : TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1247 :
1248 : INTEGER :: i
1249 :
1250 8664 : IF (ASSOCIATED(efield_fields)) THEN
1251 636 : DO i = 1, SIZE(efield_fields)
1252 636 : IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1253 318 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1254 10 : DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1255 : END IF
1256 318 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1257 308 : DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1258 : END IF
1259 318 : IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) THEN
1260 318 : DEALLOCATE (efield_fields(i)%efield%polarisation)
1261 : END IF
1262 318 : DEALLOCATE (efield_fields(i)%efield)
1263 : END IF
1264 : END DO
1265 318 : DEALLOCATE (efield_fields)
1266 : END IF
1267 8664 : END SUBROUTINE efield_fields_release
1268 :
1269 : ! **************************************************************************************************
1270 : !> \brief ...
1271 : !> \param dftb_control ...
1272 : ! **************************************************************************************************
1273 8664 : SUBROUTINE dftb_control_create(dftb_control)
1274 : TYPE(dftb_control_type), POINTER :: dftb_control
1275 :
1276 8664 : CPASSERT(.NOT. ASSOCIATED(dftb_control))
1277 86640 : ALLOCATE (dftb_control)
1278 :
1279 : NULLIFY (dftb_control%sk_pair_list)
1280 8664 : END SUBROUTINE dftb_control_create
1281 :
1282 : ! **************************************************************************************************
1283 : !> \brief ...
1284 : !> \param dftb_control ...
1285 : ! **************************************************************************************************
1286 8664 : SUBROUTINE dftb_control_release(dftb_control)
1287 : TYPE(dftb_control_type), POINTER :: dftb_control
1288 :
1289 8664 : IF (ASSOCIATED(dftb_control)) THEN
1290 8664 : IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1291 292 : DEALLOCATE (dftb_control%sk_pair_list)
1292 : END IF
1293 8664 : DEALLOCATE (dftb_control)
1294 : END IF
1295 8664 : END SUBROUTINE dftb_control_release
1296 :
1297 : ! **************************************************************************************************
1298 : !> \brief ...
1299 : !> \param xtb_control ...
1300 : ! **************************************************************************************************
1301 8664 : SUBROUTINE xtb_control_create(xtb_control)
1302 : TYPE(xtb_control_type), POINTER :: xtb_control
1303 :
1304 8664 : CPASSERT(.NOT. ASSOCIATED(xtb_control))
1305 60648 : ALLOCATE (xtb_control)
1306 :
1307 : NULLIFY (xtb_control%kab_param)
1308 : NULLIFY (xtb_control%kab_vals)
1309 : NULLIFY (xtb_control%kab_types)
1310 : NULLIFY (xtb_control%nonbonded)
1311 : NULLIFY (xtb_control%rcpair)
1312 : NULLIFY (xtb_control%spinpol_type)
1313 : NULLIFY (xtb_control%spinpol_vals)
1314 :
1315 8664 : END SUBROUTINE xtb_control_create
1316 :
1317 : ! **************************************************************************************************
1318 : !> \brief ...
1319 : !> \param xtb_control ...
1320 : ! **************************************************************************************************
1321 8664 : SUBROUTINE xtb_control_release(xtb_control)
1322 : TYPE(xtb_control_type), POINTER :: xtb_control
1323 :
1324 8664 : IF (ASSOCIATED(xtb_control)) THEN
1325 8664 : IF (ASSOCIATED(xtb_control%kab_param)) THEN
1326 2 : DEALLOCATE (xtb_control%kab_param)
1327 : END IF
1328 8664 : IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1329 2 : DEALLOCATE (xtb_control%kab_vals)
1330 : END IF
1331 8664 : IF (ASSOCIATED(xtb_control%kab_types)) THEN
1332 2 : DEALLOCATE (xtb_control%kab_types)
1333 : END IF
1334 8664 : IF (ASSOCIATED(xtb_control%rcpair)) THEN
1335 1020 : DEALLOCATE (xtb_control%rcpair)
1336 : END IF
1337 8664 : IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1338 6 : CALL pair_potential_p_release(xtb_control%nonbonded)
1339 : END IF
1340 8664 : IF (ASSOCIATED(xtb_control%spinpol_type)) THEN
1341 2 : DEALLOCATE (xtb_control%spinpol_type)
1342 : END IF
1343 8664 : IF (ASSOCIATED(xtb_control%spinpol_vals)) THEN
1344 2 : DEALLOCATE (xtb_control%spinpol_vals)
1345 : END IF
1346 8664 : DEALLOCATE (xtb_control)
1347 : END IF
1348 8664 : END SUBROUTINE xtb_control_release
1349 :
1350 : ! **************************************************************************************************
1351 : !> \brief ...
1352 : !> \param se_control ...
1353 : ! **************************************************************************************************
1354 8664 : SUBROUTINE se_control_create(se_control)
1355 : TYPE(semi_empirical_control_type), POINTER :: se_control
1356 :
1357 8664 : CPASSERT(.NOT. ASSOCIATED(se_control))
1358 43320 : ALLOCATE (se_control)
1359 8664 : END SUBROUTINE se_control_create
1360 :
1361 : ! **************************************************************************************************
1362 : !> \brief ...
1363 : !> \param se_control ...
1364 : ! **************************************************************************************************
1365 8664 : SUBROUTINE se_control_release(se_control)
1366 : TYPE(semi_empirical_control_type), POINTER :: se_control
1367 :
1368 8664 : IF (ASSOCIATED(se_control)) THEN
1369 8664 : DEALLOCATE (se_control)
1370 : END IF
1371 8664 : END SUBROUTINE se_control_release
1372 :
1373 : ! **************************************************************************************************
1374 : !> \brief ...
1375 : !> \param admm_control ...
1376 : ! **************************************************************************************************
1377 520 : SUBROUTINE admm_control_create(admm_control)
1378 : TYPE(admm_control_type), POINTER :: admm_control
1379 :
1380 520 : CPASSERT(.NOT. ASSOCIATED(admm_control))
1381 2600 : ALLOCATE (admm_control)
1382 :
1383 520 : END SUBROUTINE admm_control_create
1384 :
1385 : ! **************************************************************************************************
1386 : !> \brief ...
1387 : !> \param admm_control ...
1388 : ! **************************************************************************************************
1389 8668 : SUBROUTINE admm_control_release(admm_control)
1390 : TYPE(admm_control_type), POINTER :: admm_control
1391 :
1392 8668 : IF (ASSOCIATED(admm_control)) THEN
1393 560 : DEALLOCATE (admm_control)
1394 : END IF
1395 8668 : END SUBROUTINE admm_control_release
1396 :
1397 : ! **************************************************************************************************
1398 : !> \brief ...
1399 : !> \param expot_control ...
1400 : ! **************************************************************************************************
1401 16 : SUBROUTINE expot_control_create(expot_control)
1402 : TYPE(expot_control_type), POINTER :: expot_control
1403 :
1404 16 : CPASSERT(.NOT. ASSOCIATED(expot_control))
1405 16 : ALLOCATE (expot_control)
1406 : expot_control%read_from_cube = .FALSE.
1407 : expot_control%maxwell_solver = .FALSE.
1408 16 : expot_control%static = .TRUE.
1409 16 : expot_control%scaling_factor = 1.0_dp
1410 :
1411 16 : END SUBROUTINE expot_control_create
1412 :
1413 : ! **************************************************************************************************
1414 : !> \brief ...
1415 : !> \param expot_control ...
1416 : ! **************************************************************************************************
1417 8664 : SUBROUTINE expot_control_release(expot_control)
1418 : TYPE(expot_control_type), POINTER :: expot_control
1419 :
1420 8664 : IF (ASSOCIATED(expot_control)) THEN
1421 16 : DEALLOCATE (expot_control)
1422 : END IF
1423 :
1424 8664 : END SUBROUTINE expot_control_release
1425 :
1426 : ! **************************************************************************************************
1427 : !> \brief ...
1428 : !> \param maxwell_control ...
1429 : ! **************************************************************************************************
1430 0 : SUBROUTINE maxwell_control_create(maxwell_control)
1431 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1432 :
1433 0 : CPASSERT(.NOT. ASSOCIATED(maxwell_control))
1434 0 : ALLOCATE (maxwell_control)
1435 :
1436 0 : END SUBROUTINE maxwell_control_create
1437 :
1438 : ! **************************************************************************************************
1439 : !> \brief ...
1440 : !> \param maxwell_control ...
1441 : ! **************************************************************************************************
1442 8664 : SUBROUTINE maxwell_control_release(maxwell_control)
1443 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1444 :
1445 8664 : IF (ASSOCIATED(maxwell_control)) THEN
1446 0 : DEALLOCATE (maxwell_control)
1447 : END IF
1448 :
1449 8664 : END SUBROUTINE maxwell_control_release
1450 :
1451 0 : END MODULE cp_control_types
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