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_gw, 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_gw
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 : LOGICAL :: sto_flex = .FALSE.
266 : INTEGER :: tblite_method = 0
267 : INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
268 : INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
269 : INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
270 : INTEGER :: tblite_mixer_solver = tblite_solver_gvd
271 : REAL(KIND=dp) :: tblite_accuracy = 1.0_dp
272 : REAL(KIND=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
273 : REAL(KIND=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
274 : REAL(KIND=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
275 : REAL(KIND=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
276 : REAL(KIND=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
277 : CHARACTER(LEN=default_path_length) :: tblite_param_file = ""
278 : !
279 : INTEGER :: vdw_type = -1
280 : CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
281 : CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
282 : CHARACTER(LEN=default_path_length) :: spinpol_param_file_name = ""
283 : !
284 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
285 : REAL(KIND=dp) :: epscn = 0.0_dp
286 : REAL(KIND=dp) :: rcdisp = 0.0_dp
287 : REAL(KIND=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
288 : REAL(KIND=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
289 : !
290 : REAL(KIND=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
291 : REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp
292 : REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
293 : REAL(KIND=dp) :: ken = 0.0_dp
294 : REAL(KIND=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
295 : REAL(KIND=dp) :: ben = 0.0_dp
296 : REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
297 : REAL(KIND=dp) :: enscale = 0.0_dp
298 : !
299 : LOGICAL :: xb_interaction = .FALSE.
300 : LOGICAL :: do_nonbonded = .FALSE.
301 : LOGICAL :: do_spinpol = .FALSE.
302 : LOGICAL :: coulomb_interaction = .FALSE.
303 : LOGICAL :: coulomb_lr = .FALSE.
304 : LOGICAL :: tb3_interaction = .FALSE.
305 : LOGICAL :: check_atomic_charges = .FALSE.
306 : LOGICAL :: var_dipole = .FALSE.
307 : !
308 : REAL(KIND=dp) :: xb_radius = 0.0_dp
309 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
310 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
311 : !
312 : CHARACTER(LEN=default_string_length), &
313 : DIMENSION(:, :), POINTER :: kab_param => NULL()
314 : INTEGER, DIMENSION(:, :), POINTER :: kab_types => NULL()
315 : INTEGER :: kab_nval = 0
316 : REAL(KIND=dp), DIMENSION(:), POINTER :: kab_vals => NULL()
317 : !
318 : INTEGER, DIMENSION(:), POINTER :: spinpol_type => NULL()
319 : REAL(KIND=dp), DIMENSION(:, :), &
320 : POINTER :: spinpol_vals => NULL()
321 : !
322 : TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
323 : REAL(KIND=dp) :: eps_pair = 0.0_dp
324 : REAL(KIND=dp), DIMENSION(:, :), &
325 : POINTER :: rcpair => NULL()
326 : !
327 : ! SRB terms
328 : REAL(KIND=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
329 : REAL(KIND=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
330 : !
331 : ! EN shift in EEQ (molecular=1 or crystaline=2)
332 : INTEGER :: enshift_type = 1
333 : TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
334 : TYPE(xtb_reference_cli_type) :: reference_cli
335 : END TYPE xtb_control_type
336 :
337 : ! **************************************************************************************************
338 : ! \brief Control parameters for semi empirical calculations
339 : ! **************************************************************************************************
340 : TYPE semi_empirical_control_type
341 : LOGICAL :: orthogonal_basis = .FALSE.
342 : LOGICAL :: analytical_gradients = .FALSE.
343 : LOGICAL :: force_kdsod_EX = .FALSE.
344 : LOGICAL :: do_ewald = .FALSE., do_ewald_r3 = .FALSE., do_ewald_gks = .FALSE.
345 : INTEGER :: integral_screening = 0, periodic_type = 0
346 : INTEGER :: max_multipole = 0
347 : INTEGER :: ga_ncells = 0
348 : REAL(KIND=dp) :: delta = 0.0_dp
349 : ! Dispersion pair potential
350 : LOGICAL :: dispersion = .FALSE.
351 : REAL(KIND=dp) :: rcdisp = 0.0_dp
352 : REAL(KIND=dp) :: epscn = 0.0_dp
353 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
354 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
355 : ! Parameters controlling the evaluation of the integrals
356 : REAL(KIND=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
357 : REAL(KIND=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
358 : REAL(KIND=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
359 : REAL(KIND=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
360 : END TYPE semi_empirical_control_type
361 :
362 : ! **************************************************************************************************
363 : ! \brief Control parameters for GAPW method within QUICKSTEP ***
364 : ! **************************************************************************************************
365 : TYPE gapw_control_type
366 : INTEGER :: basis_1c = 0
367 : REAL(KIND=dp) :: eps_fit = 0.0_dp, &
368 : eps_iso = 0.0_dp, &
369 : eps_Vrho0 = 0.0_dp, &
370 : eps_svd = 0.0_dp, &
371 : eps_cpc = 0.0_dp
372 : INTEGER :: ladd_rho0 = 0, &
373 : lmax_rho0 = 0, &
374 : lmax_sphere = 0, &
375 : quadrature = 0
376 : LOGICAL :: accurate_xcint = .FALSE.
377 : REAL(KIND=dp) :: aweights = 0.0_dp
378 : REAL(KIND=dp), DIMENSION(:), POINTER :: aw => NULL()
379 : LOGICAL :: alpha0_hard_from_input = .FALSE., &
380 : force_paw = .FALSE., &
381 : non_paw_atoms = .FALSE., &
382 : nopaw_as_gpw = .FALSE.
383 : REAL(KIND=dp) :: alpha0_hard = 0.0_dp
384 : REAL(KIND=dp) :: max_rad_local = 0.0_dp
385 : END TYPE gapw_control_type
386 :
387 : ! **************************************************************************************************
388 : ! \brief parameters for calculations involving a time dependent electric field
389 : ! **************************************************************************************************
390 : TYPE efield_type
391 : REAL(KIND=dp) :: actual_time = 0.0_dp
392 : REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation => NULL()
393 : INTEGER :: envelop_id = 0
394 : REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars => NULL()
395 : INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => NULL()
396 : REAL(KIND=dp) :: strength = 0.0_dp
397 : REAL(KIND=dp) :: amplitude = 0.0_dp
398 : REAL(KIND=dp) :: phase_offset = 0.0_dp
399 : REAL(KIND=dp) :: wavelength = 0.0_dp
400 : REAL(KIND=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
401 : END TYPE efield_type
402 :
403 : TYPE efield_p_type
404 : TYPE(efield_type), POINTER :: efield => NULL()
405 : END TYPE efield_p_type
406 :
407 : ! **************************************************************************************************
408 : ! \brief parameters for calculations involving a time dependent electric field
409 : ! **************************************************************************************************
410 : TYPE period_efield_type
411 : LOGICAL :: displacement_field = .FALSE.
412 : REAL(KIND=dp), DIMENSION(3) :: polarisation = 0.0_dp
413 : REAL(KIND=dp), DIMENSION(3) :: d_filter = 0.0_dp
414 : REAL(KIND=dp) :: strength = 0.0_dp
415 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
416 : INTEGER :: start_frame = 0
417 : INTEGER :: end_frame = -1
418 : END TYPE period_efield_type
419 :
420 : ! **************************************************************************************************
421 : ! \brief some parameters useful for mulliken_restraints
422 : ! **************************************************************************************************
423 : TYPE mulliken_restraint_type
424 : REAL(KIND=dp) :: strength = 0.0_dp
425 : REAL(KIND=dp) :: TARGET = 0.0_dp
426 : INTEGER :: natoms = 0
427 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
428 : END TYPE mulliken_restraint_type
429 :
430 : ! **************************************************************************************************
431 : ! \brief some parameters useful for ddapc_restraints
432 : ! **************************************************************************************************
433 : TYPE ddapc_restraint_type
434 : INTEGER :: ref_count = 0
435 : REAL(KIND=dp) :: strength = 0.0_dp
436 : REAL(KIND=dp) :: TARGET = 0.0_dp
437 : REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
438 : INTEGER :: functional_form = 0
439 : INTEGER :: natoms = 0
440 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
441 : REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
442 : INTEGER :: density_type = 0
443 : END TYPE ddapc_restraint_type
444 :
445 : ! **************************************************************************************************
446 : ! \brief some parameters useful for s2_restraints
447 : ! **************************************************************************************************
448 : TYPE s2_restraint_type
449 : REAL(KIND=dp) :: strength = 0.0_dp
450 : REAL(KIND=dp) :: TARGET = 0.0_dp
451 : REAL(KIND=dp) :: s2_order_p = 0.0_dp
452 : INTEGER :: functional_form = 0
453 : END TYPE s2_restraint_type
454 :
455 : ! **************************************************************************************************
456 : ! \brief some parameters useful for auxiliary density matrix method
457 : ! **************************************************************************************************
458 : TYPE admm_block_type
459 : INTEGER, DIMENSION(:), ALLOCATABLE :: list
460 : END TYPE admm_block_type
461 :
462 : TYPE admm_control_type
463 : REAL(KIND=dp) :: eps_filter = 0.0_dp
464 : INTEGER :: admm_type = 0
465 : INTEGER :: purification_method = 0
466 : INTEGER :: method = 0
467 : LOGICAL :: charge_constrain = .FALSE.
468 : INTEGER :: scaling_model = 0
469 : INTEGER :: aux_exch_func = 0
470 : LOGICAL :: aux_exch_func_param = .FALSE.
471 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
472 : TYPE(admm_block_type), DIMENSION(:), &
473 : ALLOCATABLE :: blocks
474 : END TYPE admm_control_type
475 :
476 : ! **************************************************************************************************
477 : ! \brief Parameters for external potential
478 : ! **************************************************************************************************
479 : TYPE expot_control_type
480 : LOGICAL :: read_from_cube = .FALSE.
481 : LOGICAL :: maxwell_solver = .FALSE.
482 : LOGICAL :: static = .FALSE.
483 : REAL(KIND=dp) :: scaling_factor = 0.0_dp
484 : END TYPE expot_control_type
485 :
486 : ! **************************************************************************************************
487 : ! \brief Parameters useful for Maxwell equation evaluation of external potential
488 : ! **************************************************************************************************
489 : TYPE maxwell_control_type
490 : LOGICAL :: log_test = .FALSE.
491 : INTEGER :: int_test = 0
492 : REAL(KIND=dp) :: real_test = 0.0_dp
493 : END TYPE maxwell_control_type
494 :
495 : ! **************************************************************************************************
496 : ! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
497 : ! eps_pgf_orb: Cutoff value for the interaction of the primitive
498 : ! Gaussian-type functions (primitive basis functions).
499 : ! **************************************************************************************************
500 : TYPE qs_control_type
501 : INTEGER :: method_id = 0
502 : REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
503 : eps_kg_orb = 0.0_dp, &
504 : eps_pgf_orb = 0.0_dp, &
505 : eps_ppl = 0.0_dp, &
506 : eps_ppnl = 0.0_dp, &
507 : eps_rho_gspace = 0.0_dp, &
508 : eps_rho_rspace = 0.0_dp, &
509 : eps_filter_matrix = 0.0_dp, &
510 : eps_gvg_rspace = 0.0_dp, &
511 : progression_factor = 0.0_dp, &
512 : relative_cutoff = 0.0_dp
513 : LOGICAL :: do_almo_scf = .FALSE.
514 : LOGICAL :: do_ls_scf = .FALSE.
515 : LOGICAL :: do_kg = .FALSE.
516 : LOGICAL :: commensurate_mgrids = .FALSE.
517 : LOGICAL :: realspace_mgrids = .FALSE.
518 : LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
519 : LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
520 : LOGICAL :: lri_optbas = .FALSE.
521 : LOGICAL :: ofgpw = .FALSE.
522 : LOGICAL :: dftb = .FALSE.
523 : LOGICAL :: xtb = .FALSE.
524 : LOGICAL :: semi_empirical = .FALSE.
525 : LOGICAL :: mulliken_restraint = .FALSE.
526 : LOGICAL :: ddapc_restraint = .FALSE.
527 : LOGICAL :: ddapc_restraint_is_spin = .FALSE.
528 : LOGICAL :: ddapc_explicit_potential = .FALSE.
529 : LOGICAL :: cdft = .FALSE.
530 : LOGICAL :: et_coupling_calc = .FALSE.
531 : LOGICAL :: s2_restraint = .FALSE.
532 : INTEGER :: do_ppl_method = 0
533 : INTEGER :: wf_interpolation_method_nr = 0
534 : INTEGER :: wf_extrapolation_order = 0
535 : INTEGER :: periodicity = 0
536 : REAL(KIND=dp) :: pairlist_radius = 0.0_dp
537 : REAL(KIND=dp) :: cutoff = 0.0_dp
538 : REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
539 : TYPE(mulliken_restraint_type), &
540 : POINTER :: mulliken_restraint_control => NULL()
541 : TYPE(ddapc_restraint_type), &
542 : DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
543 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
544 : TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
545 : TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
546 : TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
547 : TYPE(semi_empirical_control_type), &
548 : POINTER :: se_control => NULL()
549 : TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
550 : TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
551 : LOGICAL :: skip_load_balance_distributed = .FALSE.
552 : ! Types of subsystems for embedding
553 : LOGICAL :: ref_embed_subsys = .FALSE.
554 : LOGICAL :: cluster_embed_subsys = .FALSE.
555 : LOGICAL :: high_level_embed_subsys = .FALSE.
556 : LOGICAL :: dfet_embedded = .FALSE.
557 : LOGICAL :: dmfet_embedded = .FALSE.
558 : END TYPE qs_control_type
559 :
560 : ! **************************************************************************************************
561 : ! \brief Control parameters for the SCCS models
562 : ! **************************************************************************************************
563 : TYPE sccs_control_type
564 : LOGICAL :: sccs_activated = .FALSE., &
565 : saa_activated = .FALSE.
566 : INTEGER :: derivative_method = 0, &
567 : max_iter = 0, &
568 : method_id = 0
569 : REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
570 : beta = 0.0_dp, &
571 : beta_solvent = 0.0_dp, &
572 : delta_rho = 0.0_dp, &
573 : eps_sccs = 0.0_dp, &
574 : eps_scf = 0.0_dp, &
575 : epsilon_solvent = 0.0_dp, &
576 : gamma_solvent = 0.0_dp, &
577 : mixing = 0.0_dp, &
578 : rho_zero = 0.0_dp, &
579 : rho_max = 0.0_dp, &
580 : rho_min = 0.0_dp, &
581 : f0 = 0.0_dp, &
582 : delta_eta = 0.0_dp, &
583 : alpha_zeta = 0.0_dp, &
584 : delta_zeta = 0.0_dp, &
585 : R_solv = 0.0_dp
586 : END TYPE sccs_control_type
587 :
588 : ! **************************************************************************************************
589 : ! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
590 : ! \par ATTRIBUTES
591 : ! \par NOTES
592 : ! **************************************************************************************************
593 : TYPE stda_control_type
594 : LOGICAL :: do_ewald = .FALSE.
595 : LOGICAL :: do_exchange = .FALSE.
596 : REAL(KIND=dp) :: hfx_fraction = 0.0_dp
597 : REAL(KIND=dp) :: eps_td_filter = 0.0_dp
598 : REAL(KIND=dp) :: mn_alpha = 0.0_dp
599 : REAL(KIND=dp) :: mn_beta = 0.0_dp
600 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
601 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
602 : END TYPE stda_control_type
603 :
604 : ! **************************************************************************************************
605 : ! \brief Control parameters for smeared occupation
606 : ! \par ATTRIBUTES
607 : ! \par NOTES
608 : ! **************************************************************************************************
609 : TYPE smeared_type
610 : REAL(KIND=dp), DIMENSION(:), POINTER :: fermia => NULL()
611 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: fermib => NULL()
612 : END TYPE smeared_type
613 :
614 : ! **************************************************************************************************
615 : ! \brief Control parameters for the planar averaged Hartree potential
616 : ! **************************************************************************************************
617 : TYPE paep_control_type
618 : INTEGER :: surf_normal = 0
619 : END TYPE paep_control_type
620 :
621 : ! **************************************************************************************************
622 : ! \brief Control parameters for the planar counter charge density
623 : ! **************************************************************************************************
624 : TYPE pcc_control_type
625 : INTEGER :: surf_normal = 0
626 : REAL(KIND=dp) :: dist_edge = 0.0_dp, &
627 : gau_a = 0.0_dp, &
628 : gau_c = 0.0_dp, &
629 : charge = 0.0_dp
630 : END TYPE pcc_control_type
631 :
632 : ! **************************************************************************************************
633 : ! \brief Control parameters for a Time-Dependent DFT calculation.
634 : ! **************************************************************************************************
635 : TYPE tddfpt2_control_type
636 : !> compute TDDFPT excitation energies and oscillator strengths
637 : LOGICAL :: enabled = .FALSE.
638 : !> number of excited states to converge
639 : INTEGER :: nstates = 0
640 : !> maximal number of iterations to be performed
641 : INTEGER :: niters = 0
642 : !> maximal number of Krylov space vectors
643 : INTEGER :: nkvs = 0
644 : !> number of unoccupied (virtual) molecular orbitals to consider
645 : INTEGER :: nlumo = 0
646 : !> minimal number of MPI processes to be used per excited state
647 : INTEGER :: nprocs = 0
648 : !> type of kernel function/approximation to use
649 : INTEGER :: kernel = 0
650 : !> type of spin excitations to compute
651 : INTEGER :: spinflip = 0
652 : !> for full kernel, do we have HFX/ADMM
653 : LOGICAL :: do_hfx = .FALSE.
654 : LOGICAL :: do_admm = .FALSE.
655 : !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
656 : LOGICAL :: do_hfxsr = .FALSE.
657 : LOGICAL :: hfxsr_re_int = .TRUE.
658 : INTEGER :: hfxsr_primbas = 0
659 : LOGICAL :: do_hfxlr = .FALSE.
660 : REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
661 : LOGICAL :: do_exck = .FALSE.
662 : !> options used in sTDA calculation (Kernel)
663 : TYPE(stda_control_type) :: stda_control = stda_control_type()
664 : !> algorithm to correct orbital energies
665 : INTEGER :: oe_corr = 0
666 : !> eigenvalue shifts
667 : REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
668 : !> active orbitals
669 : INTEGER, DIMENSION(2) :: nactive = -1
670 : !> target accuracy
671 : REAL(kind=dp) :: conv = 0.0_dp
672 : !> the smallest excitation amplitude to print
673 : REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
674 : !> threshold which controls when two wave functions considered to be orthogonal:
675 : !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
676 : REAL(kind=dp) :: orthogonal_eps = 0.0_dp
677 : !> read guess wave functions from restart file if exists
678 : LOGICAL :: is_restart = .FALSE.
679 : !> compute triplet excited states using spin-unpolarised molecular orbitals
680 : LOGICAL :: rks_triplets = .FALSE.
681 : !> local resolution of identity for Coulomb contribution
682 : LOGICAL :: do_lrigpw = .FALSE.
683 : !> smeared occupation
684 : LOGICAL :: do_smearing = .FALSE.
685 : !> dynamical correlation
686 : LOGICAL :: do_bse = .FALSE.
687 : LOGICAL :: do_bse_w_only = .FALSE.
688 : LOGICAL :: do_bse_gw_only = .FALSE.
689 : ! automatic generation of auxiliary basis for LRI-TDDFT
690 : INTEGER :: auto_basis_p_lri_aux = 1
691 : !> use symmetric definition of ADMM Kernel correction
692 : LOGICAL :: admm_symm = .FALSE.
693 : !> Use/Ignore possible ADMM Kernel XC correction
694 : LOGICAL :: admm_xc_correction = .FALSE.
695 : ! Compute exciton descriptors
696 : LOGICAL :: do_exciton_descriptors = .FALSE.
697 : LOGICAL :: do_directional_exciton_descriptors = .FALSE.
698 : !
699 : ! DIPOLE_MOMENTS subsection
700 : !
701 : ! form of the dipole operator used to compute oscillator strengths
702 : INTEGER :: dipole_form = 0
703 : !> type of the reference point used for calculation of electrostatic dipole moments
704 : INTEGER :: dipole_reference = 0
705 : !> user-defined reference point
706 : REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
707 : !
708 : ! SOC subsection
709 : LOGICAL :: do_soc = .FALSE.
710 : !
711 : ! MGRID subsection
712 : !
713 : !> number of plain-wave grids
714 : INTEGER :: mgrid_ngrids = 0
715 : !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
716 : LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
717 : !> signals that MGRID section has been explicitly given. Other mgrid_* variables
718 : !> are not initialised when it is equal to .FALSE. as in this case the default
719 : !> set of plain-wave grids will be used
720 : LOGICAL :: mgrid_is_explicit = .FALSE.
721 : !> same as qs_control%realspace_mgrids
722 : LOGICAL :: mgrid_realspace_mgrids = .FALSE.
723 : !> do not perform load balancing
724 : LOGICAL :: mgrid_skip_load_balance = .FALSE.
725 : !> cutoff value at the finest grid level
726 : REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
727 : !> cutoff at the next grid level will be smaller then the cutoff
728 : !> at the current grid by this number of times
729 : REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
730 : !> cutoff that determines to which grid a particular Gaussian function will be mapped
731 : REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
732 : !> manually provided the list of cutoff values for each grid level
733 : !> (when it is null(), the cutoff values will be assigned automatically)
734 : REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
735 : !> Parameter for smeared occupation TDA
736 : TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => NULL()
737 : END TYPE tddfpt2_control_type
738 :
739 : ! **************************************************************************************************
740 : !> \brief
741 : ! **************************************************************************************************
742 : TYPE rixs_control_type
743 :
744 : LOGICAL :: enabled = .FALSE.
745 : INTEGER :: core_states = 0
746 : INTEGER :: valence_states = 0
747 :
748 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
749 : TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => NULL()
750 :
751 : END TYPE rixs_control_type
752 :
753 : ! **************************************************************************************************
754 : ! \brief Control parameters for a DFT calculation
755 : ! \par History
756 : ! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
757 : ! **************************************************************************************************
758 : TYPE dft_control_type
759 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
760 : TYPE(period_efield_type), POINTER :: period_efield => NULL()
761 : TYPE(qs_control_type), POINTER :: qs_control => NULL()
762 : TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
763 : TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
764 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
765 : TYPE(rixs_control_type), POINTER :: rixs_control => NULL()
766 : TYPE(xas_control_type), POINTER :: xas_control => NULL()
767 : TYPE(expot_control_type), POINTER :: expot_control => NULL()
768 : TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
769 : TYPE(smeagol_control_type), POINTER :: smeagol_control => NULL()
770 : TYPE(paep_control_type), POINTER :: paep_control => NULL()
771 : TYPE(pcc_control_type), POINTER :: pcc_control => NULL()
772 : TYPE(efield_p_type), POINTER, &
773 : DIMENSION(:) :: efield_fields => NULL()
774 : TYPE(hairy_probes_type), POINTER, &
775 : DIMENSION(:) :: probe => NULL()
776 : INTEGER :: nspins = 0, &
777 : charge = 0, &
778 : multiplicity = 0, &
779 : sic_method_id = 0, &
780 : plus_u_method_id = 0, &
781 : dir_surf_dip = 0, &
782 : nimages = 1
783 : INTEGER :: sic_list_id = 0
784 : INTEGER :: auto_basis_ri_aux = 1, &
785 : auto_basis_aux_fit = 1, &
786 : auto_basis_lri_aux = 1, &
787 : auto_basis_p_lri_aux = 1, &
788 : auto_basis_ri_hxc = 1, &
789 : auto_basis_ri_xas = 1, &
790 : auto_basis_ri_hfx = 1, &
791 : localize_each = 1, &
792 : mtlr_ikind = 1, &
793 : max_mtlr_iter = 10
794 : REAL(KIND=dp) :: eps_u_j_loop = 0.01_dp, &
795 : relax_multiplicity = 0.0_dp, &
796 : sic_scaling_a = 0.0_dp, &
797 : sic_scaling_b = 0.0_dp, &
798 : pos_dir_surf_dip = 0.0_dp, &
799 : perturbation_strength = 0.0_dp, &
800 : trq(2) = 0.0_dp, &
801 : vhxc(2) = 0.0_dp
802 : LOGICAL :: do_xas_calculation = .FALSE., &
803 : do_xas_tdp_calculation = .FALSE., &
804 : drho_by_collocation = .FALSE., &
805 : use_kinetic_energy_density = .FALSE., &
806 : restricted = .FALSE., &
807 : roks = .FALSE., &
808 : uks = .FALSE., &
809 : lsd = .FALSE., &
810 : dft_plus_u = .FALSE., &
811 : mtlr_u_j = .FALSE., &
812 : apply_efield = .FALSE., &
813 : apply_efield_field = .FALSE., &
814 : apply_vector_potential = .FALSE., &
815 : apply_period_efield = .FALSE., &
816 : apply_external_potential = .FALSE., &
817 : eval_external_potential = .FALSE., &
818 : do_admm = .FALSE., &
819 : do_admm_dm = .FALSE., &
820 : do_admm_mo = .FALSE., &
821 : smear = .FALSE., &
822 : low_spin_roks = .FALSE., &
823 : apply_external_density = .FALSE., &
824 : read_external_density = .FALSE., &
825 : apply_external_vxc = .FALSE., &
826 : read_external_vxc = .FALSE., &
827 : correct_surf_dip = .FALSE., &
828 : surf_dip_correct_switch = .FALSE., &
829 : switch_surf_dip = .FALSE., &
830 : correct_el_density_dip = .FALSE., &
831 : do_sccs = .FALSE., &
832 : apply_embed_pot = .FALSE., &
833 : apply_dmfet_pot = .FALSE., &
834 : hairy_probes = .FALSE., &
835 : do_paep = .FALSE., &
836 : do_pcc = .FALSE., &
837 : ! If true, then no other XC functionals are allowed
838 : use_gauxc = .FALSE., &
839 : mtlr_dft_with_perturbation = .FALSE.
840 : END TYPE dft_control_type
841 :
842 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
843 :
844 : ! Public data types
845 :
846 : PUBLIC :: dft_control_type, &
847 : qs_control_type, &
848 : gapw_control_type, &
849 : tddfpt2_control_type, &
850 : rixs_control_type, &
851 : proj_mo_type, &
852 : efield_type, &
853 : mulliken_restraint_type, &
854 : ddapc_restraint_type, &
855 : dftb_control_type, &
856 : xtb_control_type, &
857 : xtb_reference_cli_type, &
858 : semi_empirical_control_type, &
859 : s2_restraint_type, &
860 : admm_control_type, &
861 : maxwell_control_type, &
862 : expot_control_type, &
863 : rtp_control_type, &
864 : sccs_control_type, &
865 : stda_control_type, &
866 : smeared_type, &
867 : hairy_probes_type, &
868 : paep_control_type, &
869 : pcc_control_type
870 :
871 : ! Public subroutines
872 :
873 : PUBLIC :: dft_control_release, &
874 : dft_control_create, &
875 : admm_control_create, &
876 : admm_control_release, &
877 : maxwell_control_create, &
878 : expot_control_create, &
879 : ddapc_control_create, &
880 : rixs_control_create, &
881 : rixs_control_release
882 :
883 : CONTAINS
884 :
885 : ! **************************************************************************************************
886 : !> \brief create the mulliken_restraint_type
887 : !> \param mulliken_restraint_control ...
888 : !> \par History
889 : !> 02.2005 created [Joost VandeVondele]
890 : ! **************************************************************************************************
891 9032 : SUBROUTINE mulliken_control_create(mulliken_restraint_control)
892 : TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
893 :
894 9032 : mulliken_restraint_control%strength = 0.1_dp
895 9032 : mulliken_restraint_control%target = 1.0_dp
896 : mulliken_restraint_control%natoms = 0
897 : NULLIFY (mulliken_restraint_control%atoms)
898 9032 : END SUBROUTINE mulliken_control_create
899 :
900 : ! **************************************************************************************************
901 : !> \brief release the mulliken_restraint_type
902 : !> \param mulliken_restraint_control ...
903 : !> \par History
904 : !> 02.2005 created [Joost VandeVondele]
905 : ! **************************************************************************************************
906 9032 : SUBROUTINE mulliken_control_release(mulliken_restraint_control)
907 : TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
908 :
909 9032 : IF (ASSOCIATED(mulliken_restraint_control%atoms)) THEN
910 2 : DEALLOCATE (mulliken_restraint_control%atoms)
911 : END IF
912 9032 : mulliken_restraint_control%strength = 0.0_dp
913 9032 : mulliken_restraint_control%target = 0.0_dp
914 9032 : mulliken_restraint_control%natoms = 0
915 9032 : END SUBROUTINE mulliken_control_release
916 :
917 : ! **************************************************************************************************
918 : !> \brief create the ddapc_restraint_type
919 : !> \param ddapc_restraint_control ...
920 : !> \par History
921 : !> 02.2006 created [Joost VandeVondele]
922 : ! **************************************************************************************************
923 18 : SUBROUTINE ddapc_control_create(ddapc_restraint_control)
924 : TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
925 :
926 : ddapc_restraint_control%density_type = do_full_density
927 18 : ddapc_restraint_control%strength = 0.1_dp
928 : ddapc_restraint_control%ddapc_order_p = 0.0_dp
929 18 : ddapc_restraint_control%functional_form = -1
930 18 : ddapc_restraint_control%target = 1.0_dp
931 : ddapc_restraint_control%natoms = 0
932 : NULLIFY (ddapc_restraint_control%atoms)
933 : NULLIFY (ddapc_restraint_control%coeff)
934 :
935 18 : END SUBROUTINE ddapc_control_create
936 :
937 : ! **************************************************************************************************
938 : !> \brief release the ddapc_restraint_type
939 : !> \param ddapc_restraint_control ...
940 : !> \par History
941 : !> 02.2006 created [Joost VandeVondele]
942 : ! **************************************************************************************************
943 18 : SUBROUTINE ddapc_control_release(ddapc_restraint_control)
944 : TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
945 :
946 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) THEN
947 18 : DEALLOCATE (ddapc_restraint_control%atoms)
948 : END IF
949 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) THEN
950 18 : DEALLOCATE (ddapc_restraint_control%coeff)
951 : END IF
952 18 : ddapc_restraint_control%strength = 0.0_dp
953 18 : ddapc_restraint_control%target = 0.0_dp
954 18 : ddapc_restraint_control%natoms = 0
955 18 : END SUBROUTINE ddapc_control_release
956 :
957 : ! **************************************************************************************************
958 : !> \brief create the s2_restraint_type
959 : !> \param s2_restraint_control ...
960 : !> \par History
961 : !> 03.2006 created [Joost VandeVondele]
962 : ! **************************************************************************************************
963 9032 : SUBROUTINE s2_control_create(s2_restraint_control)
964 : TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
965 :
966 9032 : s2_restraint_control%strength = 0.1_dp
967 : s2_restraint_control%s2_order_p = 0.0_dp
968 9032 : s2_restraint_control%functional_form = -1
969 9032 : s2_restraint_control%target = 1.0_dp
970 9032 : END SUBROUTINE s2_control_create
971 :
972 : ! **************************************************************************************************
973 : !> \brief release the s2_restraint_type
974 : !> \param s2_restraint_control ...
975 : !> \par History
976 : !> 03.2006 created [Joost VandeVondele]
977 : ! **************************************************************************************************
978 9032 : SUBROUTINE s2_control_release(s2_restraint_control)
979 : TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
980 :
981 9032 : s2_restraint_control%strength = 0.0_dp
982 9032 : s2_restraint_control%target = 0.0_dp
983 9032 : END SUBROUTINE s2_control_release
984 :
985 : ! **************************************************************************************************
986 : !> \brief allocates and perform a very basic initialization
987 : !> \param dft_control the object to create
988 : !> \par History
989 : !> 02.2003 created [fawzi]
990 : !> \author fawzi
991 : ! **************************************************************************************************
992 54192 : SUBROUTINE dft_control_create(dft_control)
993 : TYPE(dft_control_type), INTENT(OUT) :: dft_control
994 :
995 : NULLIFY (dft_control%xas_control)
996 : NULLIFY (dft_control%qs_control)
997 : NULLIFY (dft_control%tddfpt2_control)
998 : NULLIFY (dft_control%rixs_control)
999 : NULLIFY (dft_control%efield_fields)
1000 : NULLIFY (dft_control%period_efield)
1001 : NULLIFY (dft_control%admm_control)
1002 : NULLIFY (dft_control%expot_control)
1003 : NULLIFY (dft_control%maxwell_control)
1004 : NULLIFY (dft_control%smeagol_control)
1005 : NULLIFY (dft_control%rtp_control)
1006 : NULLIFY (dft_control%sccs_control)
1007 : NULLIFY (dft_control%probe)
1008 : NULLIFY (dft_control%paep_control)
1009 : NULLIFY (dft_control%pcc_control)
1010 : dft_control%do_sccs = .FALSE.
1011 : dft_control%apply_embed_pot = .FALSE.
1012 : dft_control%apply_dmfet_pot = .FALSE.
1013 : dft_control%hairy_probes = .FALSE.
1014 : dft_control%do_pcc = .FALSE.
1015 : dft_control%do_paep = .FALSE.
1016 9032 : CALL qs_control_create(dft_control%qs_control)
1017 9032 : CALL tddfpt2_control_create(dft_control%tddfpt2_control)
1018 9032 : CALL rixs_control_create(dft_control%rixs_control)
1019 9032 : CALL smeagol_control_create(dft_control%smeagol_control)
1020 9032 : END SUBROUTINE dft_control_create
1021 :
1022 : ! **************************************************************************************************
1023 : !> \brief ...
1024 : !> \param dft_control ...
1025 : !> \par History
1026 : !> 02.2003 created [fawzi]
1027 : !> \author fawzi
1028 : ! **************************************************************************************************
1029 9032 : SUBROUTINE dft_control_release(dft_control)
1030 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1031 :
1032 : INTEGER :: i
1033 :
1034 9032 : CALL qs_control_release(dft_control%qs_control)
1035 9032 : CALL tddfpt2_control_release(dft_control%tddfpt2_control)
1036 9032 : CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
1037 9032 : IF (ASSOCIATED(dft_control%xas_control)) THEN
1038 42 : CALL xas_control_release(dft_control%xas_control)
1039 42 : DEALLOCATE (dft_control%xas_control)
1040 : END IF
1041 9032 : CALL admm_control_release(dft_control%admm_control)
1042 9032 : CALL expot_control_release(dft_control%expot_control)
1043 9032 : CALL maxwell_control_release(dft_control%maxwell_control)
1044 9032 : CALL smeagol_control_release(dft_control%smeagol_control)
1045 9032 : CALL efield_fields_release(dft_control%efield_fields)
1046 9032 : IF (ASSOCIATED(dft_control%probe)) THEN
1047 12 : DO i = 1, SIZE(dft_control%probe)
1048 12 : DEALLOCATE (dft_control%probe(i)%atom_ids)
1049 : END DO
1050 4 : DEALLOCATE (dft_control%probe)
1051 : END IF
1052 9032 : IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
1053 9032 : IF (ASSOCIATED(dft_control%period_efield)) THEN
1054 76 : DEALLOCATE (dft_control%period_efield)
1055 : END IF
1056 9032 : IF (ASSOCIATED(dft_control%rtp_control)) THEN
1057 324 : CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
1058 324 : DEALLOCATE (dft_control%rtp_control)
1059 : END IF
1060 9032 : IF (ASSOCIATED(dft_control%pcc_control)) DEALLOCATE (dft_control%pcc_control)
1061 9032 : IF (ASSOCIATED(dft_control%paep_control)) DEALLOCATE (dft_control%paep_control)
1062 :
1063 9032 : END SUBROUTINE dft_control_release
1064 :
1065 : ! **************************************************************************************************
1066 : !> \brief ...
1067 : !> \param qs_control ...
1068 : ! **************************************************************************************************
1069 9032 : SUBROUTINE qs_control_create(qs_control)
1070 : TYPE(qs_control_type), POINTER :: qs_control
1071 :
1072 9032 : CPASSERT(.NOT. ASSOCIATED(qs_control))
1073 36128 : ALLOCATE (qs_control)
1074 :
1075 : NULLIFY (qs_control%e_cutoff)
1076 : NULLIFY (qs_control%gapw_control)
1077 : NULLIFY (qs_control%mulliken_restraint_control)
1078 : NULLIFY (qs_control%ddapc_restraint_control)
1079 : NULLIFY (qs_control%s2_restraint_control)
1080 : NULLIFY (qs_control%se_control)
1081 : NULLIFY (qs_control%dftb_control)
1082 : NULLIFY (qs_control%xtb_control)
1083 : NULLIFY (qs_control%cdft_control)
1084 : NULLIFY (qs_control%ddapc_restraint_control)
1085 :
1086 9032 : ALLOCATE (qs_control%mulliken_restraint_control)
1087 9032 : CALL mulliken_control_create(qs_control%mulliken_restraint_control)
1088 9032 : ALLOCATE (qs_control%s2_restraint_control)
1089 9032 : CALL s2_control_create(qs_control%s2_restraint_control)
1090 9032 : ALLOCATE (qs_control%gapw_control)
1091 9032 : CALL se_control_create(qs_control%se_control)
1092 9032 : CALL dftb_control_create(qs_control%dftb_control)
1093 9032 : CALL xtb_control_create(qs_control%xtb_control)
1094 27096 : ALLOCATE (qs_control%cdft_control)
1095 9032 : CALL cdft_control_create(qs_control%cdft_control)
1096 9032 : END SUBROUTINE qs_control_create
1097 :
1098 : ! **************************************************************************************************
1099 : !> \brief ...
1100 : !> \param qs_control ...
1101 : ! **************************************************************************************************
1102 9032 : SUBROUTINE qs_control_release(qs_control)
1103 : TYPE(qs_control_type), POINTER :: qs_control
1104 :
1105 : INTEGER :: i
1106 :
1107 9032 : IF (ASSOCIATED(qs_control)) THEN
1108 9032 : CALL mulliken_control_release(qs_control%mulliken_restraint_control)
1109 9032 : DEALLOCATE (qs_control%mulliken_restraint_control)
1110 9032 : CALL s2_control_release(qs_control%s2_restraint_control)
1111 9032 : DEALLOCATE (qs_control%s2_restraint_control)
1112 9032 : CALL se_control_release(qs_control%se_control)
1113 9032 : CALL dftb_control_release(qs_control%dftb_control)
1114 9032 : CALL xtb_control_release(qs_control%xtb_control)
1115 9032 : IF (ASSOCIATED(qs_control%cdft_control)) THEN
1116 9032 : CALL cdft_control_release(qs_control%cdft_control)
1117 9032 : DEALLOCATE (qs_control%cdft_control)
1118 : END IF
1119 :
1120 9032 : IF (ASSOCIATED(qs_control%e_cutoff)) THEN
1121 9032 : DEALLOCATE (qs_control%e_cutoff)
1122 : END IF
1123 9032 : IF (ASSOCIATED(qs_control%gapw_control)) THEN
1124 9032 : IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
1125 288 : DEALLOCATE (qs_control%gapw_control%aw)
1126 : END IF
1127 9032 : DEALLOCATE (qs_control%gapw_control)
1128 : END IF
1129 9032 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
1130 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
1131 32 : CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
1132 : END DO
1133 14 : DEALLOCATE (qs_control%ddapc_restraint_control)
1134 : END IF
1135 9032 : DEALLOCATE (qs_control)
1136 : END IF
1137 9032 : END SUBROUTINE qs_control_release
1138 :
1139 : ! **************************************************************************************************
1140 : !> \brief allocate control options for Time-Dependent Density Functional Theory calculation
1141 : !> \param tddfpt_control an object to create
1142 : !> \par History
1143 : !> * 05.2016 created [Sergey Chulkov]
1144 : ! **************************************************************************************************
1145 36160 : SUBROUTINE tddfpt2_control_create(tddfpt_control)
1146 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1147 :
1148 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
1149 :
1150 : INTEGER :: handle
1151 :
1152 18080 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
1153 18080 : CALL timeset(routineN, handle)
1154 :
1155 72320 : ALLOCATE (tddfpt_control)
1156 : tddfpt_control%do_soc = .FALSE.
1157 :
1158 18080 : CALL timestop(handle)
1159 18080 : END SUBROUTINE tddfpt2_control_create
1160 :
1161 : ! **************************************************************************************************
1162 : !> \brief release memory allocated for TDDFT control options
1163 : !> \param tddfpt_control an object to release
1164 : !> \par History
1165 : !> * 05.2016 created [Sergey Chulkov]
1166 : ! **************************************************************************************************
1167 18080 : SUBROUTINE tddfpt2_control_release(tddfpt_control)
1168 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1169 :
1170 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'
1171 :
1172 : INTEGER :: handle
1173 :
1174 18080 : CALL timeset(routineN, handle)
1175 :
1176 18080 : IF (ASSOCIATED(tddfpt_control)) THEN
1177 18080 : DEALLOCATE (tddfpt_control)
1178 : END IF
1179 :
1180 18080 : CALL timestop(handle)
1181 18080 : END SUBROUTINE tddfpt2_control_release
1182 :
1183 : ! **************************************************************************************************
1184 : !> \brief Creates and initializes the rixs_control_type
1185 : !> \param rixs_control the type to initialize
1186 : ! **************************************************************************************************
1187 9048 : SUBROUTINE rixs_control_create(rixs_control)
1188 : TYPE(rixs_control_type), POINTER :: rixs_control
1189 :
1190 9048 : CPASSERT(.NOT. ASSOCIATED(rixs_control))
1191 9048 : ALLOCATE (rixs_control)
1192 :
1193 : NULLIFY (rixs_control%tddfpt2_control)
1194 9048 : CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1195 9048 : NULLIFY (rixs_control%xas_tdp_control)
1196 9048 : CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1197 :
1198 9048 : END SUBROUTINE rixs_control_create
1199 :
1200 : ! **************************************************************************************************
1201 : !> \brief Releases the rixs_control_type
1202 : !> \param rixs_control ...
1203 : ! **************************************************************************************************
1204 9048 : SUBROUTINE rixs_control_release(rixs_control)
1205 : TYPE(rixs_control_type), POINTER :: rixs_control
1206 :
1207 9048 : IF (ASSOCIATED(rixs_control)) THEN
1208 9048 : CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1209 9048 : CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1210 :
1211 9048 : DEALLOCATE (rixs_control)
1212 : END IF
1213 :
1214 9048 : END SUBROUTINE rixs_control_release
1215 :
1216 : ! **************************************************************************************************
1217 : !> \brief ...
1218 : !> \param proj_mo_list ...
1219 : ! **************************************************************************************************
1220 324 : SUBROUTINE proj_mo_list_release(proj_mo_list)
1221 : TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1222 :
1223 : INTEGER :: i, mo_ref_nbr
1224 :
1225 324 : IF (ASSOCIATED(proj_mo_list)) THEN
1226 50 : DO i = 1, SIZE(proj_mo_list)
1227 50 : IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1228 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) THEN
1229 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1230 : END IF
1231 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1232 192 : DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1233 192 : CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1234 : END DO
1235 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1236 : END IF
1237 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) THEN
1238 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1239 : END IF
1240 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) THEN
1241 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1242 : END IF
1243 46 : DEALLOCATE (proj_mo_list(i)%proj_mo)
1244 : END IF
1245 : END DO
1246 4 : DEALLOCATE (proj_mo_list)
1247 : END IF
1248 324 : END SUBROUTINE proj_mo_list_release
1249 :
1250 : ! **************************************************************************************************
1251 : !> \brief ...
1252 : !> \param efield_fields ...
1253 : ! **************************************************************************************************
1254 9032 : SUBROUTINE efield_fields_release(efield_fields)
1255 : TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1256 :
1257 : INTEGER :: i
1258 :
1259 9032 : IF (ASSOCIATED(efield_fields)) THEN
1260 684 : DO i = 1, SIZE(efield_fields)
1261 684 : IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1262 342 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1263 14 : DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1264 : END IF
1265 342 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1266 328 : DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1267 : END IF
1268 342 : IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) THEN
1269 342 : DEALLOCATE (efield_fields(i)%efield%polarisation)
1270 : END IF
1271 342 : DEALLOCATE (efield_fields(i)%efield)
1272 : END IF
1273 : END DO
1274 342 : DEALLOCATE (efield_fields)
1275 : END IF
1276 9032 : END SUBROUTINE efield_fields_release
1277 :
1278 : ! **************************************************************************************************
1279 : !> \brief ...
1280 : !> \param dftb_control ...
1281 : ! **************************************************************************************************
1282 9032 : SUBROUTINE dftb_control_create(dftb_control)
1283 : TYPE(dftb_control_type), POINTER :: dftb_control
1284 :
1285 9032 : CPASSERT(.NOT. ASSOCIATED(dftb_control))
1286 90320 : ALLOCATE (dftb_control)
1287 :
1288 : NULLIFY (dftb_control%sk_pair_list)
1289 9032 : END SUBROUTINE dftb_control_create
1290 :
1291 : ! **************************************************************************************************
1292 : !> \brief ...
1293 : !> \param dftb_control ...
1294 : ! **************************************************************************************************
1295 9032 : SUBROUTINE dftb_control_release(dftb_control)
1296 : TYPE(dftb_control_type), POINTER :: dftb_control
1297 :
1298 9032 : IF (ASSOCIATED(dftb_control)) THEN
1299 9032 : IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1300 298 : DEALLOCATE (dftb_control%sk_pair_list)
1301 : END IF
1302 9032 : DEALLOCATE (dftb_control)
1303 : END IF
1304 9032 : END SUBROUTINE dftb_control_release
1305 :
1306 : ! **************************************************************************************************
1307 : !> \brief ...
1308 : !> \param xtb_control ...
1309 : ! **************************************************************************************************
1310 9032 : SUBROUTINE xtb_control_create(xtb_control)
1311 : TYPE(xtb_control_type), POINTER :: xtb_control
1312 :
1313 9032 : CPASSERT(.NOT. ASSOCIATED(xtb_control))
1314 63224 : ALLOCATE (xtb_control)
1315 :
1316 : NULLIFY (xtb_control%kab_param)
1317 : NULLIFY (xtb_control%kab_vals)
1318 : NULLIFY (xtb_control%kab_types)
1319 : NULLIFY (xtb_control%nonbonded)
1320 : NULLIFY (xtb_control%rcpair)
1321 : NULLIFY (xtb_control%spinpol_type)
1322 : NULLIFY (xtb_control%spinpol_vals)
1323 :
1324 9032 : END SUBROUTINE xtb_control_create
1325 :
1326 : ! **************************************************************************************************
1327 : !> \brief ...
1328 : !> \param xtb_control ...
1329 : ! **************************************************************************************************
1330 9032 : SUBROUTINE xtb_control_release(xtb_control)
1331 : TYPE(xtb_control_type), POINTER :: xtb_control
1332 :
1333 9032 : IF (ASSOCIATED(xtb_control)) THEN
1334 9032 : IF (ASSOCIATED(xtb_control%kab_param)) THEN
1335 2 : DEALLOCATE (xtb_control%kab_param)
1336 : END IF
1337 9032 : IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1338 2 : DEALLOCATE (xtb_control%kab_vals)
1339 : END IF
1340 9032 : IF (ASSOCIATED(xtb_control%kab_types)) THEN
1341 2 : DEALLOCATE (xtb_control%kab_types)
1342 : END IF
1343 9032 : IF (ASSOCIATED(xtb_control%rcpair)) THEN
1344 1040 : DEALLOCATE (xtb_control%rcpair)
1345 : END IF
1346 9032 : IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1347 6 : CALL pair_potential_p_release(xtb_control%nonbonded)
1348 : END IF
1349 9032 : IF (ASSOCIATED(xtb_control%spinpol_type)) THEN
1350 2 : DEALLOCATE (xtb_control%spinpol_type)
1351 : END IF
1352 9032 : IF (ASSOCIATED(xtb_control%spinpol_vals)) THEN
1353 2 : DEALLOCATE (xtb_control%spinpol_vals)
1354 : END IF
1355 9032 : DEALLOCATE (xtb_control)
1356 : END IF
1357 9032 : END SUBROUTINE xtb_control_release
1358 :
1359 : ! **************************************************************************************************
1360 : !> \brief ...
1361 : !> \param se_control ...
1362 : ! **************************************************************************************************
1363 9032 : SUBROUTINE se_control_create(se_control)
1364 : TYPE(semi_empirical_control_type), POINTER :: se_control
1365 :
1366 9032 : CPASSERT(.NOT. ASSOCIATED(se_control))
1367 45160 : ALLOCATE (se_control)
1368 9032 : END SUBROUTINE se_control_create
1369 :
1370 : ! **************************************************************************************************
1371 : !> \brief ...
1372 : !> \param se_control ...
1373 : ! **************************************************************************************************
1374 9032 : SUBROUTINE se_control_release(se_control)
1375 : TYPE(semi_empirical_control_type), POINTER :: se_control
1376 :
1377 9032 : IF (ASSOCIATED(se_control)) THEN
1378 9032 : DEALLOCATE (se_control)
1379 : END IF
1380 9032 : END SUBROUTINE se_control_release
1381 :
1382 : ! **************************************************************************************************
1383 : !> \brief ...
1384 : !> \param admm_control ...
1385 : ! **************************************************************************************************
1386 524 : SUBROUTINE admm_control_create(admm_control)
1387 : TYPE(admm_control_type), POINTER :: admm_control
1388 :
1389 524 : CPASSERT(.NOT. ASSOCIATED(admm_control))
1390 2620 : ALLOCATE (admm_control)
1391 :
1392 524 : END SUBROUTINE admm_control_create
1393 :
1394 : ! **************************************************************************************************
1395 : !> \brief ...
1396 : !> \param admm_control ...
1397 : ! **************************************************************************************************
1398 9036 : SUBROUTINE admm_control_release(admm_control)
1399 : TYPE(admm_control_type), POINTER :: admm_control
1400 :
1401 9036 : IF (ASSOCIATED(admm_control)) THEN
1402 564 : DEALLOCATE (admm_control)
1403 : END IF
1404 9036 : END SUBROUTINE admm_control_release
1405 :
1406 : ! **************************************************************************************************
1407 : !> \brief ...
1408 : !> \param expot_control ...
1409 : ! **************************************************************************************************
1410 16 : SUBROUTINE expot_control_create(expot_control)
1411 : TYPE(expot_control_type), POINTER :: expot_control
1412 :
1413 16 : CPASSERT(.NOT. ASSOCIATED(expot_control))
1414 16 : ALLOCATE (expot_control)
1415 : expot_control%read_from_cube = .FALSE.
1416 : expot_control%maxwell_solver = .FALSE.
1417 16 : expot_control%static = .TRUE.
1418 16 : expot_control%scaling_factor = 1.0_dp
1419 :
1420 16 : END SUBROUTINE expot_control_create
1421 :
1422 : ! **************************************************************************************************
1423 : !> \brief ...
1424 : !> \param expot_control ...
1425 : ! **************************************************************************************************
1426 9032 : SUBROUTINE expot_control_release(expot_control)
1427 : TYPE(expot_control_type), POINTER :: expot_control
1428 :
1429 9032 : IF (ASSOCIATED(expot_control)) THEN
1430 16 : DEALLOCATE (expot_control)
1431 : END IF
1432 :
1433 9032 : END SUBROUTINE expot_control_release
1434 :
1435 : ! **************************************************************************************************
1436 : !> \brief ...
1437 : !> \param maxwell_control ...
1438 : ! **************************************************************************************************
1439 0 : SUBROUTINE maxwell_control_create(maxwell_control)
1440 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1441 :
1442 0 : CPASSERT(.NOT. ASSOCIATED(maxwell_control))
1443 0 : ALLOCATE (maxwell_control)
1444 :
1445 0 : END SUBROUTINE maxwell_control_create
1446 :
1447 : ! **************************************************************************************************
1448 : !> \brief ...
1449 : !> \param maxwell_control ...
1450 : ! **************************************************************************************************
1451 9032 : SUBROUTINE maxwell_control_release(maxwell_control)
1452 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1453 :
1454 9032 : IF (ASSOCIATED(maxwell_control)) THEN
1455 0 : DEALLOCATE (maxwell_control)
1456 : END IF
1457 :
1458 9032 : END SUBROUTINE maxwell_control_release
1459 :
1460 0 : END MODULE cp_control_types
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