Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Defines control structures, which contain the parameters and the
10 : !> settings for the DFT-based calculations.
11 : ! **************************************************************************************************
12 : MODULE cp_control_types
13 : USE cp_fm_types, ONLY: cp_fm_release,&
14 : cp_fm_type
15 : USE eeq_input, ONLY: eeq_solver_type
16 : USE input_constants, ONLY: &
17 : do_full_density, rtp_bse_ham_G0W0, rtp_method_tddft, tblite_cli_born_kernel_auto, &
18 : tblite_cli_solution_state_gsolv, tblite_cli_solvation_none, tblite_guess_ceh, &
19 : tblite_guess_sad, tblite_mixer_damping_default, tblite_mixer_iterations_default, &
20 : tblite_mixer_max_weight_default, tblite_mixer_min_weight_default, &
21 : tblite_mixer_omega0_default, tblite_mixer_weight_factor_default, tblite_scc_mixer_auto, &
22 : tblite_solver_gvd, use_mom_ref_coac
23 : USE kinds, ONLY: default_path_length,&
24 : default_string_length,&
25 : dp
26 : USE pair_potential_types, ONLY: pair_potential_p_release,&
27 : pair_potential_p_type
28 : USE qs_cdft_types, ONLY: cdft_control_create,&
29 : cdft_control_release,&
30 : cdft_control_type
31 : USE smeagol_control_types, ONLY: smeagol_control_create,&
32 : smeagol_control_release,&
33 : smeagol_control_type
34 : USE xas_control, ONLY: xas_control_release,&
35 : xas_control_type
36 : USE xas_tdp_types, ONLY: xas_tdp_control_create,&
37 : xas_tdp_control_release,&
38 : xas_tdp_control_type
39 : #include "./base/base_uses.f90"
40 :
41 : IMPLICIT NONE
42 :
43 : PRIVATE
44 :
45 : !***************************************************************************************************
46 : !\brief Control parameters for hairy-probes DFT
47 : !***************************************************************************************************
48 : TYPE hairy_probes_type
49 : REAL(KIND=dp) :: alpha = 0.0_dp ! solution probes parameter
50 : REAL(KIND=dp) :: mu = 0.0_dp ! chemical potenatial of electrons in reservoir
51 : REAL(KIND=dp) :: T = 0.0_dp ! temperature of electrons in reservoir
52 : REAL(KIND=dp) :: eps_hp = 0.0_dp ! tolerance for accuracy checks on occupation numbers
53 : INTEGER :: natoms = 0, &
54 : last_ao = 0, &
55 : first_ao = 0
56 : INTEGER, DIMENSION(:), POINTER :: atom_ids => NULL() ! atom ids to which the probes are attached
57 : END TYPE hairy_probes_type
58 :
59 : ! **************************************************************************************************
60 : ! \brief Control parameters for pw grids
61 : ! **************************************************************************************************
62 : TYPE pw_grid_option
63 : LOGICAL :: spherical = .FALSE.
64 : LOGICAL :: fullspace = .FALSE.
65 : INTEGER, DIMENSION(2) :: distribution_layout = 0
66 : INTEGER :: blocked = 0
67 : END TYPE pw_grid_option
68 :
69 : ! **************************************************************************************************
70 : ! \brief parameters for EMD/RTP calculations involving MO projections
71 : ! **************************************************************************************************
72 : TYPE proj_mo_type
73 : INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
74 : INTEGER :: ref_mo_spin = 1
75 : INTEGER :: ref_nlumo = 0
76 : LOGICAL :: sum_on_all_ref = .FALSE.
77 : INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
78 : REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
79 : INTEGER :: td_mo_spin = 1
80 : LOGICAL :: sum_on_all_td = .FALSE.
81 : CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
82 : LOGICAL :: propagate_ref = .FALSE.
83 : TYPE(cp_fm_type), DIMENSION(:), &
84 : ALLOCATABLE :: mo_ref
85 : END TYPE proj_mo_type
86 :
87 : TYPE proj_mo_p_type
88 : TYPE(proj_mo_type), POINTER :: proj_mo => NULL()
89 : END TYPE proj_mo_p_type
90 :
91 : ! **************************************************************************************************
92 : ! \brief Control parameters for REAL_TIME_PROPAGATION calculations
93 : ! **************************************************************************************************
94 : TYPE rtp_control_type
95 : LOGICAL :: converged = .FALSE.
96 : REAL(KIND=dp) :: eps_ener = 0.0_dp
97 : INTEGER :: max_iter = 0
98 : INTEGER :: mat_exp = 0
99 : INTEGER :: propagator = 0
100 : LOGICAL :: fixed_ions = .FALSE.
101 : INTEGER :: rtp_method = rtp_method_tddft
102 : INTEGER :: rtbse_ham = rtp_bse_ham_G0W0
103 : INTEGER :: initial_wfn = 0
104 : REAL(dp) :: eps_exp = 0.0_dp
105 : LOGICAL :: initial_step = .FALSE.
106 : LOGICAL :: hfx_redistribute = .FALSE.
107 : INTEGER :: aspc_order = 0
108 : INTEGER :: sc_check_start = 0
109 : LOGICAL :: apply_wfn_mix_init_restart = .FALSE.
110 : LOGICAL :: apply_delta_pulse = .FALSE.
111 : LOGICAL :: apply_delta_pulse_mag = .FALSE.
112 : LOGICAL :: periodic = .FALSE.
113 : LOGICAL :: linear_scaling = .FALSE.
114 : LOGICAL :: write_restart = .FALSE.
115 : INTEGER :: mcweeny_max_iter = 0
116 : INTEGER :: acc_ref = 0
117 : REAL(dp) :: mcweeny_eps = 0.0_dp
118 : INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
119 : REAL(KIND=dp) :: delta_pulse_scale = 0.0_dp
120 : LOGICAL :: velocity_gauge = .FALSE.
121 : REAL(KIND=dp), DIMENSION(3) :: field = 0.0_dp
122 : REAL(KIND=dp), DIMENSION(3) :: vec_pot = 0.0_dp
123 : LOGICAL :: nl_gauge_transform = .FALSE.
124 : LOGICAL :: is_proj_mo = .FALSE.
125 : TYPE(proj_mo_p_type), DIMENSION(:), &
126 : POINTER :: proj_mo_list => NULL()
127 : ! Switch to turn on moments trace saving
128 : LOGICAL :: save_local_moments = .FALSE.
129 : INTEGER :: moment_trace_ref_type = use_mom_ref_coac
130 : REAL(dp), DIMENSION(:), POINTER :: moment_trace_user_ref_point => NULL()
131 : REAL(dp) :: ft_damping = -1.0_dp
132 : REAL(dp) :: ft_t0 = 0.0_dp
133 : ! Index 1 : number of the element, Index 2 : coordinates
134 : ! e.g. if xx and xz elements are to be printed
135 : ! print_pol_elements(1,1) = 1
136 : ! print_pol_elements(1,2) = 1
137 : ! print_pol_elements(2,1) = 1
138 : ! print_pol_elements(2,2) = 3
139 : INTEGER, DIMENSION(:, :), POINTER :: print_pol_elements => NULL()
140 : LOGICAL :: pade_requested = .FALSE.
141 : REAL(dp) :: pade_e_min = 0.0_dp
142 : REAL(dp) :: pade_e_step = 0.02_dp
143 : REAL(dp) :: pade_e_max = 100.0_dp
144 : REAL(dp) :: pade_fit_e_min = 0.0_dp
145 : REAL(dp) :: pade_fit_e_max = 300.0_dp
146 : END TYPE rtp_control_type
147 :
148 : ! **************************************************************************************************
149 : ! \brief Control parameters for DFTB calculations
150 : ! **************************************************************************************************
151 : TYPE dftb_control_type
152 : LOGICAL :: self_consistent = .FALSE.
153 : LOGICAL :: orthogonal_basis = .FALSE.
154 : LOGICAL :: dispersion = .FALSE.
155 : INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
156 : INTEGER :: dispersion_type = 0
157 : INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
158 : INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
159 : INTEGER :: tblite_mixer_solver = tblite_solver_gvd
160 : LOGICAL :: dftb3_diagonal = .FALSE.
161 : LOGICAL :: hb_sr_damp = .FALSE.
162 : REAL(KIND=dp) :: hb_sr_para = 0.0_dp
163 : REAL(KIND=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
164 : REAL(KIND=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
165 : REAL(KIND=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
166 : REAL(KIND=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
167 : REAL(KIND=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
168 : REAL(KIND=dp) :: eps_disp = 0.0_dp
169 : REAL(KIND=dp) :: epscn = 0.0_dp
170 : REAL(KIND=dp) :: exp_pre = 0.0_dp
171 : REAL(KIND=dp) :: scaling = 0.0_dp
172 : REAL(KIND=dp) :: rcdisp = 0.0_dp
173 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
174 : REAL(KIND=dp), DIMENSION(4) :: sd3bj = 0.0_dp
175 : LOGICAL :: do_ewald = .FALSE.
176 : CHARACTER(LEN=default_path_length) :: sk_file_path = ""
177 : CHARACTER(LEN=default_path_length) :: sk_file_list = ""
178 : CHARACTER(LEN=default_string_length), &
179 : DIMENSION(:, :), POINTER :: sk_pair_list => NULL()
180 : CHARACTER(LEN=default_path_length) :: uff_force_field = ""
181 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
182 : END TYPE dftb_control_type
183 :
184 : ! **************************************************************************************************
185 : ! \brief Control parameters for xTB calculations
186 : ! **************************************************************************************************
187 : TYPE xtb_reference_cli_guess_type
188 : LOGICAL :: enabled = .FALSE.
189 : LOGICAL :: efield_active = .FALSE.
190 : LOGICAL :: grad = .FALSE.
191 : INTEGER :: method = tblite_guess_ceh
192 : INTEGER :: solver = tblite_solver_gvd
193 : REAL(KIND=dp), DIMENSION(3) :: efield = 0.0_dp
194 : REAL(KIND=dp) :: electronic_temperature_guess = 0.0_dp
195 : CHARACTER(LEN=default_path_length) :: input_file = ""
196 : CHARACTER(LEN=default_path_length) :: json_file = ""
197 : CHARACTER(LEN=default_string_length) :: input_format = "gen"
198 : END TYPE xtb_reference_cli_guess_type
199 :
200 : TYPE xtb_reference_cli_param_type
201 : LOGICAL :: enabled = .FALSE.
202 : LOGICAL :: method_explicit = .FALSE.
203 : INTEGER :: method = 0
204 : CHARACTER(LEN=default_path_length) :: input_file = ""
205 : CHARACTER(LEN=default_path_length) :: output_file = ""
206 : END TYPE xtb_reference_cli_param_type
207 :
208 : TYPE xtb_reference_cli_fit_type
209 : LOGICAL :: enabled = .FALSE.
210 : LOGICAL :: dry_run = .FALSE.
211 : CHARACTER(LEN=default_path_length) :: copy_file = ""
212 : CHARACTER(LEN=default_path_length) :: input_file = ""
213 : CHARACTER(LEN=default_path_length) :: param_file = ""
214 : END TYPE xtb_reference_cli_fit_type
215 :
216 : TYPE xtb_reference_cli_tagdiff_type
217 : LOGICAL :: enabled = .FALSE.
218 : LOGICAL :: fit = .FALSE.
219 : CHARACTER(LEN=default_path_length) :: actual_file = ""
220 : CHARACTER(LEN=default_path_length) :: reference_file = ""
221 : END TYPE xtb_reference_cli_tagdiff_type
222 :
223 : TYPE xtb_reference_cli_type
224 : LOGICAL :: enabled = .FALSE.
225 : LOGICAL :: check_energy = .TRUE.
226 : LOGICAL :: check_forces = .TRUE.
227 : LOGICAL :: check_virial = .FALSE.
228 : LOGICAL :: keep_files = .FALSE.
229 : LOGICAL :: stop_on_error = .FALSE.
230 : LOGICAL :: efield_active = .FALSE.
231 : LOGICAL :: solvation_active = .FALSE.
232 : INTEGER :: guess = tblite_guess_sad
233 : INTEGER :: solvation_born_kernel = tblite_cli_born_kernel_auto
234 : INTEGER :: solvation_model = tblite_cli_solvation_none
235 : INTEGER :: solvation_state = tblite_cli_solution_state_gsolv
236 : REAL(KIND=dp), DIMENSION(3) :: efield = 0.0_dp
237 : REAL(KIND=dp) :: electronic_temperature_guess = 0.0_dp
238 : REAL(KIND=dp) :: error_limit = 1.0E-8_dp
239 : CHARACTER(LEN=default_path_length) :: program_name = "tblite"
240 : CHARACTER(LEN=default_path_length) :: grad_file = ""
241 : CHARACTER(LEN=default_path_length) :: json_file = ""
242 : CHARACTER(LEN=default_path_length) :: post_processing = ""
243 : CHARACTER(LEN=default_path_length) :: post_processing_output_file = ""
244 : CHARACTER(LEN=default_path_length) :: restart_file = ""
245 : CHARACTER(LEN=default_path_length) :: solvation_solvent = ""
246 : CHARACTER(LEN=default_path_length) :: work_directory = "."
247 : CHARACTER(LEN=default_path_length) :: prefix = "tblite-reference"
248 : CHARACTER(LEN=default_string_length) :: input_format = "gen"
249 : TYPE(xtb_reference_cli_guess_type) :: guess_cli
250 : TYPE(xtb_reference_cli_param_type) :: param_cli
251 : TYPE(xtb_reference_cli_fit_type) :: fit_cli
252 : TYPE(xtb_reference_cli_tagdiff_type) :: tagdiff_cli
253 : END TYPE xtb_reference_cli_type
254 :
255 : TYPE xtb_control_type
256 : !
257 : INTEGER :: gfn_type = 1
258 : !
259 : LOGICAL :: do_ewald = .FALSE.
260 : LOGICAL :: do_tblite = .FALSE.
261 : LOGICAL :: tblite_mixer_damping_explicit = .FALSE.
262 : !
263 : INTEGER :: sto_ng = 0
264 : INTEGER :: h_sto_ng = 0
265 : INTEGER :: tblite_method = 0
266 : INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
267 : INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
268 : INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
269 : INTEGER :: tblite_mixer_solver = tblite_solver_gvd
270 : REAL(KIND=dp) :: tblite_accuracy = 1.0_dp
271 : REAL(KIND=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
272 : REAL(KIND=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
273 : REAL(KIND=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
274 : REAL(KIND=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
275 : REAL(KIND=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
276 : CHARACTER(LEN=default_path_length) :: tblite_param_file = ""
277 : !
278 : INTEGER :: vdw_type = -1
279 : CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
280 : CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
281 : !
282 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
283 : REAL(KIND=dp) :: epscn = 0.0_dp
284 : REAL(KIND=dp) :: rcdisp = 0.0_dp
285 : REAL(KIND=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
286 : REAL(KIND=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
287 : !
288 : REAL(KIND=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
289 : REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp
290 : REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
291 : REAL(KIND=dp) :: ken = 0.0_dp
292 : REAL(KIND=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
293 : REAL(KIND=dp) :: ben = 0.0_dp
294 : REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
295 : REAL(KIND=dp) :: enscale = 0.0_dp
296 : !
297 : LOGICAL :: xb_interaction = .FALSE.
298 : LOGICAL :: do_nonbonded = .FALSE.
299 : LOGICAL :: coulomb_interaction = .FALSE.
300 : LOGICAL :: coulomb_lr = .FALSE.
301 : LOGICAL :: tb3_interaction = .FALSE.
302 : LOGICAL :: check_atomic_charges = .FALSE.
303 : LOGICAL :: var_dipole = .FALSE.
304 : !
305 : REAL(KIND=dp) :: xb_radius = 0.0_dp
306 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
307 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
308 : !
309 : CHARACTER(LEN=default_string_length), &
310 : DIMENSION(:, :), POINTER :: kab_param => NULL()
311 : INTEGER, DIMENSION(:, :), POINTER :: kab_types => NULL()
312 : INTEGER :: kab_nval = 0
313 : REAL, DIMENSION(:), POINTER :: kab_vals => NULL()
314 : !
315 : TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
316 : REAL(KIND=dp) :: eps_pair = 0.0_dp
317 : REAL(KIND=dp), DIMENSION(:, :), &
318 : POINTER :: rcpair => NULL()
319 : !
320 : ! SRB terms
321 : REAL(KIND=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
322 : REAL(KIND=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
323 : !
324 : ! EN shift in EEQ (molecular=1 or crystaline=2)
325 : INTEGER :: enshift_type = 1
326 : TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
327 : TYPE(xtb_reference_cli_type) :: reference_cli
328 : END TYPE xtb_control_type
329 :
330 : ! **************************************************************************************************
331 : ! \brief Control parameters for semi empirical calculations
332 : ! **************************************************************************************************
333 : TYPE semi_empirical_control_type
334 : LOGICAL :: orthogonal_basis = .FALSE.
335 : LOGICAL :: analytical_gradients = .FALSE.
336 : LOGICAL :: force_kdsod_EX = .FALSE.
337 : LOGICAL :: do_ewald = .FALSE., do_ewald_r3 = .FALSE., do_ewald_gks = .FALSE.
338 : INTEGER :: integral_screening = 0, periodic_type = 0
339 : INTEGER :: max_multipole = 0
340 : INTEGER :: ga_ncells = 0
341 : REAL(KIND=dp) :: delta = 0.0_dp
342 : ! Dispersion pair potential
343 : LOGICAL :: dispersion = .FALSE.
344 : REAL(KIND=dp) :: rcdisp = 0.0_dp
345 : REAL(KIND=dp) :: epscn = 0.0_dp
346 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
347 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
348 : ! Parameters controlling the evaluation of the integrals
349 : REAL(KIND=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
350 : REAL(KIND=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
351 : REAL(KIND=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
352 : REAL(KIND=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
353 : END TYPE semi_empirical_control_type
354 :
355 : ! **************************************************************************************************
356 : ! \brief Control parameters for GAPW method within QUICKSTEP ***
357 : ! **************************************************************************************************
358 : TYPE gapw_control_type
359 : INTEGER :: basis_1c = 0
360 : REAL(KIND=dp) :: eps_fit = 0.0_dp, &
361 : eps_iso = 0.0_dp, &
362 : eps_Vrho0 = 0.0_dp, &
363 : eps_svd = 0.0_dp, &
364 : eps_cpc = 0.0_dp
365 : INTEGER :: ladd_rho0 = 0, &
366 : lmax_rho0 = 0, &
367 : lmax_sphere = 0, &
368 : quadrature = 0
369 : LOGICAL :: accurate_xcint = .FALSE.
370 : REAL(KIND=dp) :: aweights = 0.0_dp
371 : REAL(KIND=dp), DIMENSION(:), POINTER :: aw => NULL()
372 : LOGICAL :: alpha0_hard_from_input = .FALSE., &
373 : force_paw = .FALSE., &
374 : non_paw_atoms = .FALSE., &
375 : nopaw_as_gpw = .FALSE.
376 : REAL(KIND=dp) :: alpha0_hard = 0.0_dp
377 : REAL(KIND=dp) :: max_rad_local = 0.0_dp
378 : END TYPE gapw_control_type
379 :
380 : ! **************************************************************************************************
381 : ! \brief parameters for calculations involving a time dependent electric field
382 : ! **************************************************************************************************
383 : TYPE efield_type
384 : REAL(KIND=dp) :: actual_time = 0.0_dp
385 : REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation => NULL()
386 : INTEGER :: envelop_id = 0
387 : REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars => NULL()
388 : INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => NULL()
389 : REAL(KIND=dp) :: strength = 0.0_dp
390 : REAL(KIND=dp) :: amplitude = 0.0_dp
391 : REAL(KIND=dp) :: phase_offset = 0.0_dp
392 : REAL(KIND=dp) :: wavelength = 0.0_dp
393 : REAL(KIND=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
394 : END TYPE efield_type
395 :
396 : TYPE efield_p_type
397 : TYPE(efield_type), POINTER :: efield => NULL()
398 : END TYPE efield_p_type
399 :
400 : ! **************************************************************************************************
401 : ! \brief parameters for calculations involving a time dependent electric field
402 : ! **************************************************************************************************
403 : TYPE period_efield_type
404 : LOGICAL :: displacement_field = .FALSE.
405 : REAL(KIND=dp), DIMENSION(3) :: polarisation = 0.0_dp
406 : REAL(KIND=dp), DIMENSION(3) :: d_filter = 0.0_dp
407 : REAL(KIND=dp) :: strength = 0.0_dp
408 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
409 : INTEGER :: start_frame = 0
410 : INTEGER :: end_frame = -1
411 : END TYPE period_efield_type
412 :
413 : ! **************************************************************************************************
414 : ! \brief some parameters useful for mulliken_restraints
415 : ! **************************************************************************************************
416 : TYPE mulliken_restraint_type
417 : REAL(KIND=dp) :: strength = 0.0_dp
418 : REAL(KIND=dp) :: TARGET = 0.0_dp
419 : INTEGER :: natoms = 0
420 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
421 : END TYPE mulliken_restraint_type
422 :
423 : ! **************************************************************************************************
424 : ! \brief some parameters useful for ddapc_restraints
425 : ! **************************************************************************************************
426 : TYPE ddapc_restraint_type
427 : INTEGER :: ref_count = 0
428 : REAL(KIND=dp) :: strength = 0.0_dp
429 : REAL(KIND=dp) :: TARGET = 0.0_dp
430 : REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
431 : INTEGER :: functional_form = 0
432 : INTEGER :: natoms = 0
433 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
434 : REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
435 : INTEGER :: density_type = 0
436 : END TYPE ddapc_restraint_type
437 :
438 : ! **************************************************************************************************
439 : ! \brief some parameters useful for s2_restraints
440 : ! **************************************************************************************************
441 : TYPE s2_restraint_type
442 : REAL(KIND=dp) :: strength = 0.0_dp
443 : REAL(KIND=dp) :: TARGET = 0.0_dp
444 : REAL(KIND=dp) :: s2_order_p = 0.0_dp
445 : INTEGER :: functional_form = 0
446 : END TYPE s2_restraint_type
447 :
448 : ! **************************************************************************************************
449 : ! \brief some parameters useful for auxiliary density matrix method
450 : ! **************************************************************************************************
451 : TYPE admm_block_type
452 : INTEGER, DIMENSION(:), ALLOCATABLE :: list
453 : END TYPE admm_block_type
454 :
455 : TYPE admm_control_type
456 : REAL(KIND=dp) :: eps_filter = 0.0_dp
457 : INTEGER :: admm_type = 0
458 : INTEGER :: purification_method = 0
459 : INTEGER :: method = 0
460 : LOGICAL :: charge_constrain = .FALSE.
461 : INTEGER :: scaling_model = 0
462 : INTEGER :: aux_exch_func = 0
463 : LOGICAL :: aux_exch_func_param = .FALSE.
464 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
465 : TYPE(admm_block_type), DIMENSION(:), &
466 : ALLOCATABLE :: blocks
467 : END TYPE admm_control_type
468 :
469 : ! **************************************************************************************************
470 : ! \brief Parameters for external potential
471 : ! **************************************************************************************************
472 : TYPE expot_control_type
473 : LOGICAL :: read_from_cube = .FALSE.
474 : LOGICAL :: maxwell_solver = .FALSE.
475 : LOGICAL :: static = .FALSE.
476 : REAL(KIND=dp) :: scaling_factor = 0.0_dp
477 : END TYPE expot_control_type
478 :
479 : ! **************************************************************************************************
480 : ! \brief Parameters useful for Maxwell equation evaluation of external potential
481 : ! **************************************************************************************************
482 : TYPE maxwell_control_type
483 : LOGICAL :: log_test = .FALSE.
484 : INTEGER :: int_test = 0
485 : REAL(KIND=dp) :: real_test = 0.0_dp
486 : END TYPE maxwell_control_type
487 :
488 : ! **************************************************************************************************
489 : ! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
490 : ! eps_pgf_orb: Cutoff value for the interaction of the primitive
491 : ! Gaussian-type functions (primitive basis functions).
492 : ! **************************************************************************************************
493 : TYPE qs_control_type
494 : INTEGER :: method_id = 0
495 : REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
496 : eps_kg_orb = 0.0_dp, &
497 : eps_pgf_orb = 0.0_dp, &
498 : eps_ppl = 0.0_dp, &
499 : eps_ppnl = 0.0_dp, &
500 : eps_rho_gspace = 0.0_dp, &
501 : eps_rho_rspace = 0.0_dp, &
502 : eps_filter_matrix = 0.0_dp, &
503 : eps_gvg_rspace = 0.0_dp, &
504 : progression_factor = 0.0_dp, &
505 : relative_cutoff = 0.0_dp
506 : LOGICAL :: do_almo_scf = .FALSE.
507 : LOGICAL :: do_ls_scf = .FALSE.
508 : LOGICAL :: do_kg = .FALSE.
509 : LOGICAL :: commensurate_mgrids = .FALSE.
510 : LOGICAL :: realspace_mgrids = .FALSE.
511 : LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
512 : LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
513 : LOGICAL :: lri_optbas = .FALSE.
514 : LOGICAL :: ofgpw = .FALSE.
515 : LOGICAL :: dftb = .FALSE.
516 : LOGICAL :: xtb = .FALSE.
517 : LOGICAL :: semi_empirical = .FALSE.
518 : LOGICAL :: mulliken_restraint = .FALSE.
519 : LOGICAL :: ddapc_restraint = .FALSE.
520 : LOGICAL :: ddapc_restraint_is_spin = .FALSE.
521 : LOGICAL :: ddapc_explicit_potential = .FALSE.
522 : LOGICAL :: cdft = .FALSE.
523 : LOGICAL :: et_coupling_calc = .FALSE.
524 : LOGICAL :: s2_restraint = .FALSE.
525 : INTEGER :: do_ppl_method = 0
526 : INTEGER :: wf_interpolation_method_nr = 0
527 : INTEGER :: wf_extrapolation_order = 0
528 : INTEGER :: periodicity = 0
529 : REAL(KIND=dp) :: pairlist_radius = 0.0_dp
530 : REAL(KIND=dp) :: cutoff = 0.0_dp
531 : REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
532 : TYPE(mulliken_restraint_type), &
533 : POINTER :: mulliken_restraint_control => NULL()
534 : TYPE(ddapc_restraint_type), &
535 : DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
536 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
537 : TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
538 : TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
539 : TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
540 : TYPE(semi_empirical_control_type), &
541 : POINTER :: se_control => NULL()
542 : TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
543 : TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
544 : LOGICAL :: skip_load_balance_distributed = .FALSE.
545 : ! Types of subsystems for embedding
546 : LOGICAL :: ref_embed_subsys = .FALSE.
547 : LOGICAL :: cluster_embed_subsys = .FALSE.
548 : LOGICAL :: high_level_embed_subsys = .FALSE.
549 : LOGICAL :: dfet_embedded = .FALSE.
550 : LOGICAL :: dmfet_embedded = .FALSE.
551 : END TYPE qs_control_type
552 :
553 : ! **************************************************************************************************
554 : ! \brief Control parameters for the SCCS models
555 : ! **************************************************************************************************
556 : TYPE sccs_control_type
557 : LOGICAL :: sccs_activated = .FALSE., &
558 : saa_activated = .FALSE.
559 : INTEGER :: derivative_method = 0, &
560 : max_iter = 0, &
561 : method_id = 0
562 : REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
563 : beta = 0.0_dp, &
564 : beta_solvent = 0.0_dp, &
565 : delta_rho = 0.0_dp, &
566 : eps_sccs = 0.0_dp, &
567 : eps_scf = 0.0_dp, &
568 : epsilon_solvent = 0.0_dp, &
569 : gamma_solvent = 0.0_dp, &
570 : mixing = 0.0_dp, &
571 : rho_zero = 0.0_dp, &
572 : rho_max = 0.0_dp, &
573 : rho_min = 0.0_dp, &
574 : f0 = 0.0_dp, &
575 : delta_eta = 0.0_dp, &
576 : alpha_zeta = 0.0_dp, &
577 : delta_zeta = 0.0_dp, &
578 : R_solv = 0.0_dp
579 : END TYPE sccs_control_type
580 :
581 : ! **************************************************************************************************
582 : ! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
583 : ! \par ATTRIBUTES
584 : ! \par NOTES
585 : ! **************************************************************************************************
586 : TYPE stda_control_type
587 : LOGICAL :: do_ewald = .FALSE.
588 : LOGICAL :: do_exchange = .FALSE.
589 : REAL(KIND=dp) :: hfx_fraction = 0.0_dp
590 : REAL(KIND=dp) :: eps_td_filter = 0.0_dp
591 : REAL(KIND=dp) :: mn_alpha = 0.0_dp
592 : REAL(KIND=dp) :: mn_beta = 0.0_dp
593 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
594 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
595 : END TYPE stda_control_type
596 :
597 : ! **************************************************************************************************
598 : ! \brief Control parameters for smeared occupation
599 : ! \par ATTRIBUTES
600 : ! \par NOTES
601 : ! **************************************************************************************************
602 : TYPE smeared_type
603 : REAL(KIND=dp), DIMENSION(:), POINTER :: fermia => NULL()
604 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: fermib => NULL()
605 : END TYPE smeared_type
606 :
607 : ! **************************************************************************************************
608 : ! \brief Control parameters for the planar averaged Hartree potential
609 : ! **************************************************************************************************
610 : TYPE paep_control_type
611 : INTEGER :: surf_normal = 0
612 : END TYPE paep_control_type
613 :
614 : ! **************************************************************************************************
615 : ! \brief Control parameters for the planar counter charge density
616 : ! **************************************************************************************************
617 : TYPE pcc_control_type
618 : INTEGER :: surf_normal = 0
619 : REAL(KIND=dp) :: dist_edge = 0.0_dp, &
620 : gau_a = 0.0_dp, &
621 : gau_c = 0.0_dp, &
622 : charge = 0.0_dp
623 : END TYPE pcc_control_type
624 :
625 : ! **************************************************************************************************
626 : ! \brief Control parameters for a Time-Dependent DFT calculation.
627 : ! **************************************************************************************************
628 : TYPE tddfpt2_control_type
629 : !> compute TDDFPT excitation energies and oscillator strengths
630 : LOGICAL :: enabled = .FALSE.
631 : !> number of excited states to converge
632 : INTEGER :: nstates = 0
633 : !> maximal number of iterations to be performed
634 : INTEGER :: niters = 0
635 : !> maximal number of Krylov space vectors
636 : INTEGER :: nkvs = 0
637 : !> number of unoccupied (virtual) molecular orbitals to consider
638 : INTEGER :: nlumo = 0
639 : !> minimal number of MPI processes to be used per excited state
640 : INTEGER :: nprocs = 0
641 : !> type of kernel function/approximation to use
642 : INTEGER :: kernel = 0
643 : !> type of spin excitations to compute
644 : INTEGER :: spinflip = 0
645 : !> for full kernel, do we have HFX/ADMM
646 : LOGICAL :: do_hfx = .FALSE.
647 : LOGICAL :: do_admm = .FALSE.
648 : !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
649 : LOGICAL :: do_hfxsr = .FALSE.
650 : LOGICAL :: hfxsr_re_int = .TRUE.
651 : INTEGER :: hfxsr_primbas = 0
652 : LOGICAL :: do_hfxlr = .FALSE.
653 : REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
654 : LOGICAL :: do_exck = .FALSE.
655 : !> options used in sTDA calculation (Kernel)
656 : TYPE(stda_control_type) :: stda_control = stda_control_type()
657 : !> algorithm to correct orbital energies
658 : INTEGER :: oe_corr = 0
659 : !> eigenvalue shifts
660 : REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
661 : !> active orbitals
662 : INTEGER, DIMENSION(2) :: nactive = -1
663 : !> target accuracy
664 : REAL(kind=dp) :: conv = 0.0_dp
665 : !> the smallest excitation amplitude to print
666 : REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
667 : !> threshold which controls when two wave functions considered to be orthogonal:
668 : !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
669 : REAL(kind=dp) :: orthogonal_eps = 0.0_dp
670 : !> read guess wave functions from restart file if exists
671 : LOGICAL :: is_restart = .FALSE.
672 : !> compute triplet excited states using spin-unpolarised molecular orbitals
673 : LOGICAL :: rks_triplets = .FALSE.
674 : !> local resolution of identity for Coulomb contribution
675 : LOGICAL :: do_lrigpw = .FALSE.
676 : !> smeared occupation
677 : LOGICAL :: do_smearing = .FALSE.
678 : !> dynamical correlation
679 : LOGICAL :: do_bse = .FALSE.
680 : LOGICAL :: do_bse_w_only = .FALSE.
681 : LOGICAL :: do_bse_gw_only = .FALSE.
682 : ! automatic generation of auxiliary basis for LRI-TDDFT
683 : INTEGER :: auto_basis_p_lri_aux = 1
684 : !> use symmetric definition of ADMM Kernel correction
685 : LOGICAL :: admm_symm = .FALSE.
686 : !> Use/Ignore possible ADMM Kernel XC correction
687 : LOGICAL :: admm_xc_correction = .FALSE.
688 : ! Compute exciton descriptors
689 : LOGICAL :: do_exciton_descriptors = .FALSE.
690 : LOGICAL :: do_directional_exciton_descriptors = .FALSE.
691 : !
692 : ! DIPOLE_MOMENTS subsection
693 : !
694 : ! form of the dipole operator used to compute oscillator strengths
695 : INTEGER :: dipole_form = 0
696 : !> type of the reference point used for calculation of electrostatic dipole moments
697 : INTEGER :: dipole_reference = 0
698 : !> user-defined reference point
699 : REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
700 : !
701 : ! SOC subsection
702 : LOGICAL :: do_soc = .FALSE.
703 : !
704 : ! MGRID subsection
705 : !
706 : !> number of plain-wave grids
707 : INTEGER :: mgrid_ngrids = 0
708 : !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
709 : LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
710 : !> signals that MGRID section has been explicitly given. Other mgrid_* variables
711 : !> are not initialised when it is equal to .FALSE. as in this case the default
712 : !> set of plain-wave grids will be used
713 : LOGICAL :: mgrid_is_explicit = .FALSE.
714 : !> same as qs_control%realspace_mgrids
715 : LOGICAL :: mgrid_realspace_mgrids = .FALSE.
716 : !> do not perform load balancing
717 : LOGICAL :: mgrid_skip_load_balance = .FALSE.
718 : !> cutoff value at the finest grid level
719 : REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
720 : !> cutoff at the next grid level will be smaller then the cutoff
721 : !> at the current grid by this number of times
722 : REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
723 : !> cutoff that determines to which grid a particular Gaussian function will be mapped
724 : REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
725 : !> manually provided the list of cutoff values for each grid level
726 : !> (when it is null(), the cutoff values will be assigned automatically)
727 : REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
728 : !> Parameter for smeared occupation TDA
729 : TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => NULL()
730 : END TYPE tddfpt2_control_type
731 :
732 : ! **************************************************************************************************
733 : !> \brief
734 : ! **************************************************************************************************
735 : TYPE rixs_control_type
736 :
737 : LOGICAL :: enabled = .FALSE.
738 : INTEGER :: core_states = 0
739 : INTEGER :: valence_states = 0
740 :
741 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
742 : TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => NULL()
743 :
744 : END TYPE rixs_control_type
745 :
746 : ! **************************************************************************************************
747 : ! \brief Control parameters for a DFT calculation
748 : ! \par History
749 : ! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
750 : ! **************************************************************************************************
751 : TYPE dft_control_type
752 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
753 : TYPE(period_efield_type), POINTER :: period_efield => NULL()
754 : TYPE(qs_control_type), POINTER :: qs_control => NULL()
755 : TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
756 : TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
757 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
758 : TYPE(rixs_control_type), POINTER :: rixs_control => NULL()
759 : TYPE(xas_control_type), POINTER :: xas_control => NULL()
760 : TYPE(expot_control_type), POINTER :: expot_control => NULL()
761 : TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
762 : TYPE(smeagol_control_type), POINTER :: smeagol_control => NULL()
763 : TYPE(paep_control_type), POINTER :: paep_control => NULL()
764 : TYPE(pcc_control_type), POINTER :: pcc_control => NULL()
765 : TYPE(efield_p_type), POINTER, &
766 : DIMENSION(:) :: efield_fields => NULL()
767 : TYPE(hairy_probes_type), POINTER, &
768 : DIMENSION(:) :: probe => NULL()
769 : INTEGER :: nspins = 0, &
770 : charge = 0, &
771 : multiplicity = 0, &
772 : sic_method_id = 0, &
773 : plus_u_method_id = 0, &
774 : dir_surf_dip = 0, &
775 : nimages = 1
776 : INTEGER :: sic_list_id = 0
777 : INTEGER :: auto_basis_ri_aux = 1, &
778 : auto_basis_aux_fit = 1, &
779 : auto_basis_lri_aux = 1, &
780 : auto_basis_p_lri_aux = 1, &
781 : auto_basis_ri_hxc = 1, &
782 : auto_basis_ri_xas = 1, &
783 : auto_basis_ri_hfx = 1, &
784 : localize_each = 1
785 : REAL(KIND=dp) :: relax_multiplicity = 0.0_dp, &
786 : sic_scaling_a = 0.0_dp, &
787 : sic_scaling_b = 0.0_dp, &
788 : pos_dir_surf_dip = 0.0_dp
789 : LOGICAL :: do_xas_calculation = .FALSE., &
790 : do_xas_tdp_calculation = .FALSE., &
791 : drho_by_collocation = .FALSE., &
792 : use_kinetic_energy_density = .FALSE., &
793 : restricted = .FALSE., &
794 : roks = .FALSE., &
795 : uks = .FALSE., &
796 : lsd = .FALSE., &
797 : dft_plus_u = .FALSE., &
798 : apply_efield = .FALSE., &
799 : apply_efield_field = .FALSE., &
800 : apply_vector_potential = .FALSE., &
801 : apply_period_efield = .FALSE., &
802 : apply_external_potential = .FALSE., &
803 : eval_external_potential = .FALSE., &
804 : do_admm = .FALSE., &
805 : do_admm_dm = .FALSE., &
806 : do_admm_mo = .FALSE., &
807 : smear = .FALSE., &
808 : low_spin_roks = .FALSE., &
809 : apply_external_density = .FALSE., &
810 : read_external_density = .FALSE., &
811 : apply_external_vxc = .FALSE., &
812 : read_external_vxc = .FALSE., &
813 : correct_surf_dip = .FALSE., &
814 : surf_dip_correct_switch = .FALSE., &
815 : switch_surf_dip = .FALSE., &
816 : correct_el_density_dip = .FALSE., &
817 : do_sccs = .FALSE., &
818 : apply_embed_pot = .FALSE., &
819 : apply_dmfet_pot = .FALSE., &
820 : hairy_probes = .FALSE., &
821 : do_paep = .FALSE., &
822 : do_pcc = .FALSE., &
823 : ! If true, then no other XC functionals are allowed
824 : use_gauxc = .FALSE.
825 : END TYPE dft_control_type
826 :
827 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
828 :
829 : ! Public data types
830 :
831 : PUBLIC :: dft_control_type, &
832 : qs_control_type, &
833 : gapw_control_type, &
834 : tddfpt2_control_type, &
835 : rixs_control_type, &
836 : proj_mo_type, &
837 : efield_type, &
838 : mulliken_restraint_type, &
839 : ddapc_restraint_type, &
840 : dftb_control_type, &
841 : xtb_control_type, &
842 : xtb_reference_cli_type, &
843 : semi_empirical_control_type, &
844 : s2_restraint_type, &
845 : admm_control_type, &
846 : maxwell_control_type, &
847 : expot_control_type, &
848 : rtp_control_type, &
849 : sccs_control_type, &
850 : stda_control_type, &
851 : smeared_type, &
852 : hairy_probes_type, &
853 : paep_control_type, &
854 : pcc_control_type
855 :
856 : ! Public subroutines
857 :
858 : PUBLIC :: dft_control_release, &
859 : dft_control_create, &
860 : admm_control_create, &
861 : admm_control_release, &
862 : maxwell_control_create, &
863 : expot_control_create, &
864 : ddapc_control_create, &
865 : rixs_control_create, &
866 : rixs_control_release
867 :
868 : CONTAINS
869 :
870 : ! **************************************************************************************************
871 : !> \brief create the mulliken_restraint_type
872 : !> \param mulliken_restraint_control ...
873 : !> \par History
874 : !> 02.2005 created [Joost VandeVondele]
875 : ! **************************************************************************************************
876 8570 : SUBROUTINE mulliken_control_create(mulliken_restraint_control)
877 : TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
878 :
879 8570 : mulliken_restraint_control%strength = 0.1_dp
880 8570 : mulliken_restraint_control%target = 1.0_dp
881 : mulliken_restraint_control%natoms = 0
882 : NULLIFY (mulliken_restraint_control%atoms)
883 8570 : END SUBROUTINE mulliken_control_create
884 :
885 : ! **************************************************************************************************
886 : !> \brief release the mulliken_restraint_type
887 : !> \param mulliken_restraint_control ...
888 : !> \par History
889 : !> 02.2005 created [Joost VandeVondele]
890 : ! **************************************************************************************************
891 8570 : SUBROUTINE mulliken_control_release(mulliken_restraint_control)
892 : TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
893 :
894 8570 : IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
895 2 : DEALLOCATE (mulliken_restraint_control%atoms)
896 8570 : mulliken_restraint_control%strength = 0.0_dp
897 8570 : mulliken_restraint_control%target = 0.0_dp
898 8570 : mulliken_restraint_control%natoms = 0
899 8570 : END SUBROUTINE mulliken_control_release
900 :
901 : ! **************************************************************************************************
902 : !> \brief create the ddapc_restraint_type
903 : !> \param ddapc_restraint_control ...
904 : !> \par History
905 : !> 02.2006 created [Joost VandeVondele]
906 : ! **************************************************************************************************
907 18 : SUBROUTINE ddapc_control_create(ddapc_restraint_control)
908 : TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
909 :
910 : ddapc_restraint_control%density_type = do_full_density
911 18 : ddapc_restraint_control%strength = 0.1_dp
912 : ddapc_restraint_control%ddapc_order_p = 0.0_dp
913 18 : ddapc_restraint_control%functional_form = -1
914 18 : ddapc_restraint_control%target = 1.0_dp
915 : ddapc_restraint_control%natoms = 0
916 : NULLIFY (ddapc_restraint_control%atoms)
917 : NULLIFY (ddapc_restraint_control%coeff)
918 :
919 18 : END SUBROUTINE ddapc_control_create
920 :
921 : ! **************************************************************************************************
922 : !> \brief release the ddapc_restraint_type
923 : !> \param ddapc_restraint_control ...
924 : !> \par History
925 : !> 02.2006 created [Joost VandeVondele]
926 : ! **************************************************************************************************
927 18 : SUBROUTINE ddapc_control_release(ddapc_restraint_control)
928 : TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
929 :
930 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
931 18 : DEALLOCATE (ddapc_restraint_control%atoms)
932 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
933 18 : DEALLOCATE (ddapc_restraint_control%coeff)
934 18 : ddapc_restraint_control%strength = 0.0_dp
935 18 : ddapc_restraint_control%target = 0.0_dp
936 18 : ddapc_restraint_control%natoms = 0
937 18 : END SUBROUTINE ddapc_control_release
938 :
939 : ! **************************************************************************************************
940 : !> \brief create the s2_restraint_type
941 : !> \param s2_restraint_control ...
942 : !> \par History
943 : !> 03.2006 created [Joost VandeVondele]
944 : ! **************************************************************************************************
945 8570 : SUBROUTINE s2_control_create(s2_restraint_control)
946 : TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
947 :
948 8570 : s2_restraint_control%strength = 0.1_dp
949 : s2_restraint_control%s2_order_p = 0.0_dp
950 8570 : s2_restraint_control%functional_form = -1
951 8570 : s2_restraint_control%target = 1.0_dp
952 8570 : END SUBROUTINE s2_control_create
953 :
954 : ! **************************************************************************************************
955 : !> \brief release the s2_restraint_type
956 : !> \param s2_restraint_control ...
957 : !> \par History
958 : !> 03.2006 created [Joost VandeVondele]
959 : ! **************************************************************************************************
960 8570 : SUBROUTINE s2_control_release(s2_restraint_control)
961 : TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
962 :
963 8570 : s2_restraint_control%strength = 0.0_dp
964 8570 : s2_restraint_control%target = 0.0_dp
965 8570 : END SUBROUTINE s2_control_release
966 :
967 : ! **************************************************************************************************
968 : !> \brief allocates and perform a very basic initialization
969 : !> \param dft_control the object to create
970 : !> \par History
971 : !> 02.2003 created [fawzi]
972 : !> \author fawzi
973 : ! **************************************************************************************************
974 8570 : SUBROUTINE dft_control_create(dft_control)
975 : TYPE(dft_control_type), INTENT(OUT) :: dft_control
976 :
977 : NULLIFY (dft_control%xas_control)
978 : NULLIFY (dft_control%qs_control)
979 : NULLIFY (dft_control%tddfpt2_control)
980 : NULLIFY (dft_control%rixs_control)
981 : NULLIFY (dft_control%efield_fields)
982 : NULLIFY (dft_control%period_efield)
983 : NULLIFY (dft_control%admm_control)
984 : NULLIFY (dft_control%expot_control)
985 : NULLIFY (dft_control%maxwell_control)
986 : NULLIFY (dft_control%smeagol_control)
987 : NULLIFY (dft_control%rtp_control)
988 : NULLIFY (dft_control%sccs_control)
989 : NULLIFY (dft_control%probe)
990 : NULLIFY (dft_control%paep_control)
991 : NULLIFY (dft_control%pcc_control)
992 : dft_control%do_sccs = .FALSE.
993 : dft_control%apply_embed_pot = .FALSE.
994 : dft_control%apply_dmfet_pot = .FALSE.
995 : dft_control%hairy_probes = .FALSE.
996 : dft_control%do_pcc = .FALSE.
997 : dft_control%do_paep = .FALSE.
998 8570 : CALL qs_control_create(dft_control%qs_control)
999 8570 : CALL tddfpt2_control_create(dft_control%tddfpt2_control)
1000 8570 : CALL rixs_control_create(dft_control%rixs_control)
1001 8570 : CALL smeagol_control_create(dft_control%smeagol_control)
1002 8570 : END SUBROUTINE dft_control_create
1003 :
1004 : ! **************************************************************************************************
1005 : !> \brief ...
1006 : !> \param dft_control ...
1007 : !> \par History
1008 : !> 02.2003 created [fawzi]
1009 : !> \author fawzi
1010 : ! **************************************************************************************************
1011 8570 : SUBROUTINE dft_control_release(dft_control)
1012 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1013 :
1014 : INTEGER :: i
1015 :
1016 8570 : CALL qs_control_release(dft_control%qs_control)
1017 8570 : CALL tddfpt2_control_release(dft_control%tddfpt2_control)
1018 8570 : CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
1019 8570 : IF (ASSOCIATED(dft_control%xas_control)) THEN
1020 42 : CALL xas_control_release(dft_control%xas_control)
1021 42 : DEALLOCATE (dft_control%xas_control)
1022 : END IF
1023 8570 : CALL admm_control_release(dft_control%admm_control)
1024 8570 : CALL expot_control_release(dft_control%expot_control)
1025 8570 : CALL maxwell_control_release(dft_control%maxwell_control)
1026 8570 : CALL smeagol_control_release(dft_control%smeagol_control)
1027 8570 : CALL efield_fields_release(dft_control%efield_fields)
1028 8570 : IF (ASSOCIATED(dft_control%probe)) THEN
1029 12 : DO i = 1, SIZE(dft_control%probe)
1030 12 : DEALLOCATE (dft_control%probe(i)%atom_ids)
1031 : END DO
1032 4 : DEALLOCATE (dft_control%probe)
1033 : END IF
1034 8570 : IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
1035 8570 : IF (ASSOCIATED(dft_control%period_efield)) THEN
1036 76 : DEALLOCATE (dft_control%period_efield)
1037 : END IF
1038 8570 : IF (ASSOCIATED(dft_control%rtp_control)) THEN
1039 256 : CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
1040 256 : DEALLOCATE (dft_control%rtp_control)
1041 : END IF
1042 8570 : IF (ASSOCIATED(dft_control%pcc_control)) DEALLOCATE (dft_control%pcc_control)
1043 8570 : IF (ASSOCIATED(dft_control%paep_control)) DEALLOCATE (dft_control%paep_control)
1044 :
1045 8570 : END SUBROUTINE dft_control_release
1046 :
1047 : ! **************************************************************************************************
1048 : !> \brief ...
1049 : !> \param qs_control ...
1050 : ! **************************************************************************************************
1051 8570 : SUBROUTINE qs_control_create(qs_control)
1052 : TYPE(qs_control_type), POINTER :: qs_control
1053 :
1054 8570 : CPASSERT(.NOT. ASSOCIATED(qs_control))
1055 34280 : ALLOCATE (qs_control)
1056 :
1057 : NULLIFY (qs_control%e_cutoff)
1058 : NULLIFY (qs_control%gapw_control)
1059 : NULLIFY (qs_control%mulliken_restraint_control)
1060 : NULLIFY (qs_control%ddapc_restraint_control)
1061 : NULLIFY (qs_control%s2_restraint_control)
1062 : NULLIFY (qs_control%se_control)
1063 : NULLIFY (qs_control%dftb_control)
1064 : NULLIFY (qs_control%xtb_control)
1065 : NULLIFY (qs_control%cdft_control)
1066 : NULLIFY (qs_control%ddapc_restraint_control)
1067 :
1068 8570 : ALLOCATE (qs_control%mulliken_restraint_control)
1069 8570 : CALL mulliken_control_create(qs_control%mulliken_restraint_control)
1070 8570 : ALLOCATE (qs_control%s2_restraint_control)
1071 8570 : CALL s2_control_create(qs_control%s2_restraint_control)
1072 8570 : ALLOCATE (qs_control%gapw_control)
1073 8570 : CALL se_control_create(qs_control%se_control)
1074 8570 : CALL dftb_control_create(qs_control%dftb_control)
1075 8570 : CALL xtb_control_create(qs_control%xtb_control)
1076 25710 : ALLOCATE (qs_control%cdft_control)
1077 8570 : CALL cdft_control_create(qs_control%cdft_control)
1078 8570 : END SUBROUTINE qs_control_create
1079 :
1080 : ! **************************************************************************************************
1081 : !> \brief ...
1082 : !> \param qs_control ...
1083 : ! **************************************************************************************************
1084 8570 : SUBROUTINE qs_control_release(qs_control)
1085 : TYPE(qs_control_type), POINTER :: qs_control
1086 :
1087 : INTEGER :: i
1088 :
1089 8570 : IF (ASSOCIATED(qs_control)) THEN
1090 8570 : CALL mulliken_control_release(qs_control%mulliken_restraint_control)
1091 8570 : DEALLOCATE (qs_control%mulliken_restraint_control)
1092 8570 : CALL s2_control_release(qs_control%s2_restraint_control)
1093 8570 : DEALLOCATE (qs_control%s2_restraint_control)
1094 8570 : CALL se_control_release(qs_control%se_control)
1095 8570 : CALL dftb_control_release(qs_control%dftb_control)
1096 8570 : CALL xtb_control_release(qs_control%xtb_control)
1097 8570 : IF (ASSOCIATED(qs_control%cdft_control)) THEN
1098 8570 : CALL cdft_control_release(qs_control%cdft_control)
1099 8570 : DEALLOCATE (qs_control%cdft_control)
1100 : END IF
1101 :
1102 8570 : IF (ASSOCIATED(qs_control%e_cutoff)) THEN
1103 8570 : DEALLOCATE (qs_control%e_cutoff)
1104 : END IF
1105 8570 : IF (ASSOCIATED(qs_control%gapw_control)) THEN
1106 8570 : IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
1107 246 : DEALLOCATE (qs_control%gapw_control%aw)
1108 : END IF
1109 8570 : DEALLOCATE (qs_control%gapw_control)
1110 : END IF
1111 8570 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
1112 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
1113 32 : CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
1114 : END DO
1115 14 : DEALLOCATE (qs_control%ddapc_restraint_control)
1116 : END IF
1117 8570 : DEALLOCATE (qs_control)
1118 : END IF
1119 8570 : END SUBROUTINE qs_control_release
1120 :
1121 : ! **************************************************************************************************
1122 : !> \brief allocate control options for Time-Dependent Density Functional Theory calculation
1123 : !> \param tddfpt_control an object to create
1124 : !> \par History
1125 : !> * 05.2016 created [Sergey Chulkov]
1126 : ! **************************************************************************************************
1127 34312 : SUBROUTINE tddfpt2_control_create(tddfpt_control)
1128 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1129 :
1130 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
1131 :
1132 : INTEGER :: handle
1133 :
1134 17156 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
1135 17156 : CALL timeset(routineN, handle)
1136 :
1137 68624 : ALLOCATE (tddfpt_control)
1138 : tddfpt_control%do_soc = .FALSE.
1139 :
1140 17156 : CALL timestop(handle)
1141 17156 : END SUBROUTINE tddfpt2_control_create
1142 :
1143 : ! **************************************************************************************************
1144 : !> \brief release memory allocated for TDDFT control options
1145 : !> \param tddfpt_control an object to release
1146 : !> \par History
1147 : !> * 05.2016 created [Sergey Chulkov]
1148 : ! **************************************************************************************************
1149 17156 : SUBROUTINE tddfpt2_control_release(tddfpt_control)
1150 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1151 :
1152 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'
1153 :
1154 : INTEGER :: handle
1155 :
1156 17156 : CALL timeset(routineN, handle)
1157 :
1158 17156 : IF (ASSOCIATED(tddfpt_control)) THEN
1159 17156 : DEALLOCATE (tddfpt_control)
1160 : END IF
1161 :
1162 17156 : CALL timestop(handle)
1163 17156 : END SUBROUTINE tddfpt2_control_release
1164 :
1165 : ! **************************************************************************************************
1166 : !> \brief Creates and initializes the rixs_control_type
1167 : !> \param rixs_control the type to initialize
1168 : ! **************************************************************************************************
1169 8586 : SUBROUTINE rixs_control_create(rixs_control)
1170 : TYPE(rixs_control_type), POINTER :: rixs_control
1171 :
1172 8586 : CPASSERT(.NOT. ASSOCIATED(rixs_control))
1173 8586 : ALLOCATE (rixs_control)
1174 :
1175 : NULLIFY (rixs_control%tddfpt2_control)
1176 8586 : CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1177 8586 : NULLIFY (rixs_control%xas_tdp_control)
1178 8586 : CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1179 :
1180 8586 : END SUBROUTINE rixs_control_create
1181 :
1182 : ! **************************************************************************************************
1183 : !> \brief Releases the rixs_control_type
1184 : !> \param rixs_control ...
1185 : ! **************************************************************************************************
1186 8586 : SUBROUTINE rixs_control_release(rixs_control)
1187 : TYPE(rixs_control_type), POINTER :: rixs_control
1188 :
1189 8586 : IF (ASSOCIATED(rixs_control)) THEN
1190 8586 : CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1191 8586 : CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1192 :
1193 8586 : DEALLOCATE (rixs_control)
1194 : END IF
1195 :
1196 8586 : END SUBROUTINE rixs_control_release
1197 :
1198 : ! **************************************************************************************************
1199 : !> \brief ...
1200 : !> \param proj_mo_list ...
1201 : ! **************************************************************************************************
1202 256 : SUBROUTINE proj_mo_list_release(proj_mo_list)
1203 : TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1204 :
1205 : INTEGER :: i, mo_ref_nbr
1206 :
1207 256 : IF (ASSOCIATED(proj_mo_list)) THEN
1208 50 : DO i = 1, SIZE(proj_mo_list)
1209 50 : IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1210 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) &
1211 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1212 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1213 192 : DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1214 192 : CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1215 : END DO
1216 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1217 : END IF
1218 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) &
1219 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1220 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) &
1221 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1222 46 : DEALLOCATE (proj_mo_list(i)%proj_mo)
1223 : END IF
1224 : END DO
1225 4 : DEALLOCATE (proj_mo_list)
1226 : END IF
1227 256 : END SUBROUTINE proj_mo_list_release
1228 :
1229 : ! **************************************************************************************************
1230 : !> \brief ...
1231 : !> \param efield_fields ...
1232 : ! **************************************************************************************************
1233 8570 : SUBROUTINE efield_fields_release(efield_fields)
1234 : TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1235 :
1236 : INTEGER :: i
1237 :
1238 8570 : IF (ASSOCIATED(efield_fields)) THEN
1239 620 : DO i = 1, SIZE(efield_fields)
1240 620 : IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1241 310 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1242 10 : DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1243 : END IF
1244 310 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1245 300 : DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1246 : END IF
1247 310 : IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) &
1248 310 : DEALLOCATE (efield_fields(i)%efield%polarisation)
1249 310 : DEALLOCATE (efield_fields(i)%efield)
1250 : END IF
1251 : END DO
1252 310 : DEALLOCATE (efield_fields)
1253 : END IF
1254 8570 : END SUBROUTINE efield_fields_release
1255 :
1256 : ! **************************************************************************************************
1257 : !> \brief ...
1258 : !> \param dftb_control ...
1259 : ! **************************************************************************************************
1260 8570 : SUBROUTINE dftb_control_create(dftb_control)
1261 : TYPE(dftb_control_type), POINTER :: dftb_control
1262 :
1263 8570 : CPASSERT(.NOT. ASSOCIATED(dftb_control))
1264 85700 : ALLOCATE (dftb_control)
1265 :
1266 : NULLIFY (dftb_control%sk_pair_list)
1267 8570 : END SUBROUTINE dftb_control_create
1268 :
1269 : ! **************************************************************************************************
1270 : !> \brief ...
1271 : !> \param dftb_control ...
1272 : ! **************************************************************************************************
1273 8570 : SUBROUTINE dftb_control_release(dftb_control)
1274 : TYPE(dftb_control_type), POINTER :: dftb_control
1275 :
1276 8570 : IF (ASSOCIATED(dftb_control)) THEN
1277 8570 : IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1278 292 : DEALLOCATE (dftb_control%sk_pair_list)
1279 : END IF
1280 8570 : DEALLOCATE (dftb_control)
1281 : END IF
1282 8570 : END SUBROUTINE dftb_control_release
1283 :
1284 : ! **************************************************************************************************
1285 : !> \brief ...
1286 : !> \param xtb_control ...
1287 : ! **************************************************************************************************
1288 8570 : SUBROUTINE xtb_control_create(xtb_control)
1289 : TYPE(xtb_control_type), POINTER :: xtb_control
1290 :
1291 8570 : CPASSERT(.NOT. ASSOCIATED(xtb_control))
1292 59990 : ALLOCATE (xtb_control)
1293 :
1294 : NULLIFY (xtb_control%kab_param)
1295 : NULLIFY (xtb_control%kab_vals)
1296 : NULLIFY (xtb_control%kab_types)
1297 : NULLIFY (xtb_control%nonbonded)
1298 : NULLIFY (xtb_control%rcpair)
1299 :
1300 8570 : END SUBROUTINE xtb_control_create
1301 :
1302 : ! **************************************************************************************************
1303 : !> \brief ...
1304 : !> \param xtb_control ...
1305 : ! **************************************************************************************************
1306 8570 : SUBROUTINE xtb_control_release(xtb_control)
1307 : TYPE(xtb_control_type), POINTER :: xtb_control
1308 :
1309 8570 : IF (ASSOCIATED(xtb_control)) THEN
1310 8570 : IF (ASSOCIATED(xtb_control%kab_param)) THEN
1311 2 : DEALLOCATE (xtb_control%kab_param)
1312 : END IF
1313 8570 : IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1314 2 : DEALLOCATE (xtb_control%kab_vals)
1315 : END IF
1316 8570 : IF (ASSOCIATED(xtb_control%kab_types)) THEN
1317 2 : DEALLOCATE (xtb_control%kab_types)
1318 : END IF
1319 8570 : IF (ASSOCIATED(xtb_control%rcpair)) THEN
1320 982 : DEALLOCATE (xtb_control%rcpair)
1321 : END IF
1322 8570 : IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1323 6 : CALL pair_potential_p_release(xtb_control%nonbonded)
1324 : END IF
1325 8570 : DEALLOCATE (xtb_control)
1326 : END IF
1327 8570 : END SUBROUTINE xtb_control_release
1328 :
1329 : ! **************************************************************************************************
1330 : !> \brief ...
1331 : !> \param se_control ...
1332 : ! **************************************************************************************************
1333 8570 : SUBROUTINE se_control_create(se_control)
1334 : TYPE(semi_empirical_control_type), POINTER :: se_control
1335 :
1336 8570 : CPASSERT(.NOT. ASSOCIATED(se_control))
1337 42850 : ALLOCATE (se_control)
1338 8570 : END SUBROUTINE se_control_create
1339 :
1340 : ! **************************************************************************************************
1341 : !> \brief ...
1342 : !> \param se_control ...
1343 : ! **************************************************************************************************
1344 8570 : SUBROUTINE se_control_release(se_control)
1345 : TYPE(semi_empirical_control_type), POINTER :: se_control
1346 :
1347 8570 : IF (ASSOCIATED(se_control)) THEN
1348 8570 : DEALLOCATE (se_control)
1349 : END IF
1350 8570 : END SUBROUTINE se_control_release
1351 :
1352 : ! **************************************************************************************************
1353 : !> \brief ...
1354 : !> \param admm_control ...
1355 : ! **************************************************************************************************
1356 520 : SUBROUTINE admm_control_create(admm_control)
1357 : TYPE(admm_control_type), POINTER :: admm_control
1358 :
1359 520 : CPASSERT(.NOT. ASSOCIATED(admm_control))
1360 2600 : ALLOCATE (admm_control)
1361 :
1362 520 : END SUBROUTINE admm_control_create
1363 :
1364 : ! **************************************************************************************************
1365 : !> \brief ...
1366 : !> \param admm_control ...
1367 : ! **************************************************************************************************
1368 8574 : SUBROUTINE admm_control_release(admm_control)
1369 : TYPE(admm_control_type), POINTER :: admm_control
1370 :
1371 8574 : IF (ASSOCIATED(admm_control)) THEN
1372 560 : DEALLOCATE (admm_control)
1373 : END IF
1374 8574 : END SUBROUTINE admm_control_release
1375 :
1376 : ! **************************************************************************************************
1377 : !> \brief ...
1378 : !> \param expot_control ...
1379 : ! **************************************************************************************************
1380 16 : SUBROUTINE expot_control_create(expot_control)
1381 : TYPE(expot_control_type), POINTER :: expot_control
1382 :
1383 16 : CPASSERT(.NOT. ASSOCIATED(expot_control))
1384 16 : ALLOCATE (expot_control)
1385 : expot_control%read_from_cube = .FALSE.
1386 : expot_control%maxwell_solver = .FALSE.
1387 16 : expot_control%static = .TRUE.
1388 16 : expot_control%scaling_factor = 1.0_dp
1389 :
1390 16 : END SUBROUTINE expot_control_create
1391 :
1392 : ! **************************************************************************************************
1393 : !> \brief ...
1394 : !> \param expot_control ...
1395 : ! **************************************************************************************************
1396 8570 : SUBROUTINE expot_control_release(expot_control)
1397 : TYPE(expot_control_type), POINTER :: expot_control
1398 :
1399 8570 : IF (ASSOCIATED(expot_control)) THEN
1400 16 : DEALLOCATE (expot_control)
1401 : END IF
1402 :
1403 8570 : END SUBROUTINE expot_control_release
1404 :
1405 : ! **************************************************************************************************
1406 : !> \brief ...
1407 : !> \param maxwell_control ...
1408 : ! **************************************************************************************************
1409 0 : SUBROUTINE maxwell_control_create(maxwell_control)
1410 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1411 :
1412 0 : CPASSERT(.NOT. ASSOCIATED(maxwell_control))
1413 0 : ALLOCATE (maxwell_control)
1414 :
1415 0 : END SUBROUTINE maxwell_control_create
1416 :
1417 : ! **************************************************************************************************
1418 : !> \brief ...
1419 : !> \param maxwell_control ...
1420 : ! **************************************************************************************************
1421 8570 : SUBROUTINE maxwell_control_release(maxwell_control)
1422 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1423 :
1424 8570 : IF (ASSOCIATED(maxwell_control)) THEN
1425 0 : DEALLOCATE (maxwell_control)
1426 : END IF
1427 :
1428 8570 : END SUBROUTINE maxwell_control_release
1429 :
1430 0 : END MODULE cp_control_types
|
