Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Defines control structures, which contain the parameters and the
10 : !> settings for the DFT-based calculations.
11 : ! **************************************************************************************************
12 : MODULE cp_control_types
13 : USE cp_fm_types, ONLY: cp_fm_release,&
14 : cp_fm_type
15 : USE eeq_input, ONLY: eeq_solver_type
16 : USE input_constants, ONLY: &
17 : do_full_density, mtlr_initialization_unresolved, rtp_bse_ham_gw, rtp_method_tddft, &
18 : tblite_cli_born_kernel_auto, tblite_cli_solution_state_gsolv, tblite_cli_solvation_none, &
19 : tblite_guess_ceh, tblite_guess_sad, tblite_mixer_damping_default, &
20 : tblite_mixer_iterations_default, tblite_mixer_max_weight_default, &
21 : tblite_mixer_min_weight_default, tblite_mixer_omega0_default, &
22 : tblite_mixer_weight_factor_default, tblite_scc_mixer_auto, tblite_solver_gvd, &
23 : use_mom_ref_coac
24 : USE kinds, ONLY: default_path_length,&
25 : default_string_length,&
26 : dp
27 : USE pair_potential_types, ONLY: pair_potential_p_release,&
28 : pair_potential_p_type
29 : USE qs_cdft_types, ONLY: cdft_control_create,&
30 : cdft_control_release,&
31 : cdft_control_type
32 : USE smeagol_control_types, ONLY: smeagol_control_create,&
33 : smeagol_control_release,&
34 : smeagol_control_type
35 : USE xas_control, ONLY: xas_control_release,&
36 : xas_control_type
37 : USE xas_tdp_types, ONLY: xas_tdp_control_create,&
38 : xas_tdp_control_release,&
39 : xas_tdp_control_type
40 : #include "./base/base_uses.f90"
41 :
42 : IMPLICIT NONE
43 :
44 : PRIVATE
45 :
46 : !***************************************************************************************************
47 : !\brief Control parameters for hairy-probes DFT
48 : !***************************************************************************************************
49 : TYPE hairy_probes_type
50 : REAL(KIND=dp) :: alpha = 0.0_dp ! solution probes parameter
51 : REAL(KIND=dp) :: mu = 0.0_dp ! chemical potenatial of electrons in reservoir
52 : REAL(KIND=dp) :: T = 0.0_dp ! temperature of electrons in reservoir
53 : REAL(KIND=dp) :: eps_hp = 0.0_dp ! tolerance for accuracy checks on occupation numbers
54 : INTEGER :: natoms = 0, &
55 : last_ao = 0, &
56 : first_ao = 0
57 : INTEGER, DIMENSION(:), POINTER :: atom_ids => NULL() ! atom ids to which the probes are attached
58 : END TYPE hairy_probes_type
59 :
60 : ! **************************************************************************************************
61 : ! \brief Control parameters for pw grids
62 : ! **************************************************************************************************
63 : TYPE pw_grid_option
64 : LOGICAL :: spherical = .FALSE.
65 : LOGICAL :: fullspace = .FALSE.
66 : INTEGER, DIMENSION(2) :: distribution_layout = 0
67 : INTEGER :: blocked = 0
68 : END TYPE pw_grid_option
69 :
70 : ! **************************************************************************************************
71 : ! \brief parameters for EMD/RTP calculations involving MO projections
72 : ! **************************************************************************************************
73 : TYPE proj_mo_type
74 : INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
75 : INTEGER :: ref_mo_spin = 1
76 : INTEGER :: ref_nlumo = 0
77 : LOGICAL :: sum_on_all_ref = .FALSE.
78 : INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
79 : REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
80 : INTEGER :: td_mo_spin = 1
81 : LOGICAL :: sum_on_all_td = .FALSE.
82 : CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
83 : LOGICAL :: propagate_ref = .FALSE.
84 : TYPE(cp_fm_type), DIMENSION(:), &
85 : ALLOCATABLE :: mo_ref
86 : END TYPE proj_mo_type
87 :
88 : TYPE proj_mo_p_type
89 : TYPE(proj_mo_type), POINTER :: proj_mo => NULL()
90 : END TYPE proj_mo_p_type
91 :
92 : ! **************************************************************************************************
93 : ! \brief Control parameters for REAL_TIME_PROPAGATION calculations
94 : ! **************************************************************************************************
95 : TYPE rtp_control_type
96 : LOGICAL :: converged = .FALSE.
97 : REAL(KIND=dp) :: eps_ener = 0.0_dp
98 : INTEGER :: max_iter = 0
99 : INTEGER :: mat_exp = 0
100 : INTEGER :: propagator = 0
101 : LOGICAL :: fixed_ions = .FALSE.
102 : INTEGER :: rtp_method = rtp_method_tddft
103 : INTEGER :: rtbse_ham = rtp_bse_ham_gw
104 : INTEGER :: initial_wfn = 0
105 : REAL(dp) :: eps_exp = 0.0_dp
106 : LOGICAL :: initial_step = .FALSE.
107 : LOGICAL :: hfx_redistribute = .FALSE.
108 : INTEGER :: aspc_order = 0
109 : INTEGER :: sc_check_start = 0
110 : LOGICAL :: apply_wfn_mix_init_restart = .FALSE.
111 : LOGICAL :: apply_delta_pulse = .FALSE.
112 : LOGICAL :: apply_delta_pulse_mag = .FALSE.
113 : LOGICAL :: periodic = .FALSE.
114 : LOGICAL :: linear_scaling = .FALSE.
115 : LOGICAL :: write_restart = .FALSE.
116 : INTEGER :: mcweeny_max_iter = 0
117 : INTEGER :: acc_ref = 0
118 : REAL(dp) :: mcweeny_eps = 0.0_dp
119 : INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
120 : REAL(KIND=dp) :: delta_pulse_scale = 0.0_dp
121 : LOGICAL :: velocity_gauge = .FALSE.
122 : REAL(KIND=dp), DIMENSION(3) :: field = 0.0_dp
123 : REAL(KIND=dp), DIMENSION(3) :: vec_pot = 0.0_dp
124 : LOGICAL :: nl_gauge_transform = .FALSE.
125 : LOGICAL :: is_proj_mo = .FALSE.
126 : TYPE(proj_mo_p_type), DIMENSION(:), &
127 : POINTER :: proj_mo_list => NULL()
128 : ! Switch to turn on moments trace saving
129 : LOGICAL :: save_local_moments = .FALSE.
130 : INTEGER :: moment_trace_ref_type = use_mom_ref_coac
131 : REAL(dp), DIMENSION(:), POINTER :: moment_trace_user_ref_point => NULL()
132 : REAL(dp) :: ft_damping = -1.0_dp
133 : REAL(dp) :: ft_t0 = 0.0_dp
134 : ! Index 1 : number of the element, Index 2 : coordinates
135 : ! e.g. if xx and xz elements are to be printed
136 : ! print_pol_elements(1,1) = 1
137 : ! print_pol_elements(1,2) = 1
138 : ! print_pol_elements(2,1) = 1
139 : ! print_pol_elements(2,2) = 3
140 : INTEGER, DIMENSION(:, :), POINTER :: print_pol_elements => NULL()
141 : LOGICAL :: pade_requested = .FALSE.
142 : REAL(dp) :: pade_e_min = 0.0_dp
143 : REAL(dp) :: pade_e_step = 0.02_dp
144 : REAL(dp) :: pade_e_max = 100.0_dp
145 : REAL(dp) :: pade_fit_e_min = 0.0_dp
146 : REAL(dp) :: pade_fit_e_max = 300.0_dp
147 : END TYPE rtp_control_type
148 :
149 : ! **************************************************************************************************
150 : ! \brief Control parameters for DFTB calculations
151 : ! **************************************************************************************************
152 : TYPE dftb_control_type
153 : LOGICAL :: self_consistent = .FALSE.
154 : LOGICAL :: orthogonal_basis = .FALSE.
155 : LOGICAL :: dispersion = .FALSE.
156 : INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
157 : INTEGER :: dispersion_type = 0
158 : INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
159 : INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
160 : INTEGER :: tblite_mixer_solver = tblite_solver_gvd
161 : LOGICAL :: dftb3_diagonal = .FALSE.
162 : LOGICAL :: hb_sr_damp = .FALSE.
163 : REAL(KIND=dp) :: hb_sr_para = 0.0_dp
164 : REAL(KIND=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
165 : REAL(KIND=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
166 : REAL(KIND=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
167 : REAL(KIND=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
168 : REAL(KIND=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
169 : REAL(KIND=dp) :: eps_disp = 0.0_dp
170 : REAL(KIND=dp) :: epscn = 0.0_dp
171 : REAL(KIND=dp) :: exp_pre = 0.0_dp
172 : REAL(KIND=dp) :: scaling = 0.0_dp
173 : REAL(KIND=dp) :: rcdisp = 0.0_dp
174 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
175 : REAL(KIND=dp), DIMENSION(4) :: sd3bj = 0.0_dp
176 : LOGICAL :: do_ewald = .FALSE.
177 : CHARACTER(LEN=default_path_length) :: sk_file_path = ""
178 : CHARACTER(LEN=default_path_length) :: sk_file_list = ""
179 : CHARACTER(LEN=default_string_length), &
180 : DIMENSION(:, :), POINTER :: sk_pair_list => NULL()
181 : CHARACTER(LEN=default_path_length) :: uff_force_field = ""
182 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
183 : END TYPE dftb_control_type
184 :
185 : ! **************************************************************************************************
186 : ! \brief Control parameters for xTB calculations
187 : ! **************************************************************************************************
188 : TYPE xtb_reference_cli_guess_type
189 : LOGICAL :: enabled = .FALSE.
190 : LOGICAL :: efield_active = .FALSE.
191 : LOGICAL :: grad = .FALSE.
192 : INTEGER :: method = tblite_guess_ceh
193 : INTEGER :: solver = tblite_solver_gvd
194 : REAL(KIND=dp), DIMENSION(3) :: efield = 0.0_dp
195 : REAL(KIND=dp) :: electronic_temperature_guess = 0.0_dp
196 : CHARACTER(LEN=default_path_length) :: input_file = ""
197 : CHARACTER(LEN=default_path_length) :: json_file = ""
198 : CHARACTER(LEN=default_string_length) :: input_format = "gen"
199 : END TYPE xtb_reference_cli_guess_type
200 :
201 : TYPE xtb_reference_cli_param_type
202 : LOGICAL :: enabled = .FALSE.
203 : LOGICAL :: method_explicit = .FALSE.
204 : INTEGER :: method = 0
205 : CHARACTER(LEN=default_path_length) :: input_file = ""
206 : CHARACTER(LEN=default_path_length) :: output_file = ""
207 : END TYPE xtb_reference_cli_param_type
208 :
209 : TYPE xtb_reference_cli_fit_type
210 : LOGICAL :: enabled = .FALSE.
211 : LOGICAL :: dry_run = .FALSE.
212 : CHARACTER(LEN=default_path_length) :: copy_file = ""
213 : CHARACTER(LEN=default_path_length) :: input_file = ""
214 : CHARACTER(LEN=default_path_length) :: param_file = ""
215 : END TYPE xtb_reference_cli_fit_type
216 :
217 : TYPE xtb_reference_cli_tagdiff_type
218 : LOGICAL :: enabled = .FALSE.
219 : LOGICAL :: fit = .FALSE.
220 : CHARACTER(LEN=default_path_length) :: actual_file = ""
221 : CHARACTER(LEN=default_path_length) :: reference_file = ""
222 : END TYPE xtb_reference_cli_tagdiff_type
223 :
224 : TYPE xtb_reference_cli_type
225 : LOGICAL :: enabled = .FALSE.
226 : LOGICAL :: check_energy = .TRUE.
227 : LOGICAL :: check_forces = .TRUE.
228 : LOGICAL :: check_virial = .FALSE.
229 : LOGICAL :: keep_files = .FALSE.
230 : LOGICAL :: stop_on_error = .FALSE.
231 : LOGICAL :: efield_active = .FALSE.
232 : LOGICAL :: solvation_active = .FALSE.
233 : INTEGER :: guess = tblite_guess_sad
234 : INTEGER :: solvation_born_kernel = tblite_cli_born_kernel_auto
235 : INTEGER :: solvation_model = tblite_cli_solvation_none
236 : INTEGER :: solvation_state = tblite_cli_solution_state_gsolv
237 : REAL(KIND=dp), DIMENSION(3) :: efield = 0.0_dp
238 : REAL(KIND=dp) :: electronic_temperature_guess = 0.0_dp
239 : REAL(KIND=dp) :: error_limit = 1.0E-8_dp
240 : CHARACTER(LEN=default_path_length) :: program_name = "tblite"
241 : CHARACTER(LEN=default_path_length) :: grad_file = ""
242 : CHARACTER(LEN=default_path_length) :: json_file = ""
243 : CHARACTER(LEN=default_path_length) :: post_processing = ""
244 : CHARACTER(LEN=default_path_length) :: post_processing_output_file = ""
245 : CHARACTER(LEN=default_path_length) :: restart_file = ""
246 : CHARACTER(LEN=default_path_length) :: solvation_solvent = ""
247 : CHARACTER(LEN=default_path_length) :: work_directory = "."
248 : CHARACTER(LEN=default_path_length) :: prefix = "tblite-reference"
249 : CHARACTER(LEN=default_string_length) :: input_format = "gen"
250 : TYPE(xtb_reference_cli_guess_type) :: guess_cli
251 : TYPE(xtb_reference_cli_param_type) :: param_cli
252 : TYPE(xtb_reference_cli_fit_type) :: fit_cli
253 : TYPE(xtb_reference_cli_tagdiff_type) :: tagdiff_cli
254 : END TYPE xtb_reference_cli_type
255 :
256 : TYPE xtb_control_type
257 : !
258 : INTEGER :: gfn_type = 1
259 : !
260 : LOGICAL :: do_ewald = .FALSE.
261 : LOGICAL :: do_tblite = .FALSE.
262 : LOGICAL :: tblite_mixer_damping_explicit = .FALSE.
263 : !
264 : INTEGER :: sto_ng = 0
265 : INTEGER :: h_sto_ng = 0
266 : LOGICAL :: sto_flex = .FALSE.
267 : INTEGER :: tblite_method = 0
268 : INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
269 : INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
270 : INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
271 : INTEGER :: tblite_mixer_solver = tblite_solver_gvd
272 : REAL(KIND=dp) :: tblite_accuracy = 1.0_dp
273 : REAL(KIND=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
274 : REAL(KIND=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
275 : REAL(KIND=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
276 : REAL(KIND=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
277 : REAL(KIND=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
278 : CHARACTER(LEN=default_path_length) :: tblite_param_file = ""
279 : !
280 : INTEGER :: vdw_type = -1
281 : CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
282 : CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
283 : CHARACTER(LEN=default_path_length) :: spinpol_param_file_name = ""
284 : !
285 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
286 : REAL(KIND=dp) :: epscn = 0.0_dp
287 : REAL(KIND=dp) :: rcdisp = 0.0_dp
288 : REAL(KIND=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
289 : REAL(KIND=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
290 : !
291 : REAL(KIND=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
292 : REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp
293 : REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
294 : REAL(KIND=dp) :: ken = 0.0_dp
295 : REAL(KIND=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
296 : REAL(KIND=dp) :: ben = 0.0_dp
297 : REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
298 : REAL(KIND=dp) :: enscale = 0.0_dp
299 : !
300 : LOGICAL :: xb_interaction = .FALSE.
301 : LOGICAL :: do_nonbonded = .FALSE.
302 : LOGICAL :: do_spinpol = .FALSE.
303 : LOGICAL :: coulomb_interaction = .FALSE.
304 : LOGICAL :: coulomb_lr = .FALSE.
305 : LOGICAL :: tb3_interaction = .FALSE.
306 : LOGICAL :: check_atomic_charges = .FALSE.
307 : LOGICAL :: var_dipole = .FALSE.
308 : !
309 : REAL(KIND=dp) :: xb_radius = 0.0_dp
310 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
311 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
312 : !
313 : CHARACTER(LEN=default_string_length), &
314 : DIMENSION(:, :), POINTER :: kab_param => NULL()
315 : INTEGER, DIMENSION(:, :), POINTER :: kab_types => NULL()
316 : INTEGER :: kab_nval = 0
317 : REAL(KIND=dp), DIMENSION(:), POINTER :: kab_vals => NULL()
318 : !
319 : INTEGER, DIMENSION(:), POINTER :: spinpol_type => NULL()
320 : REAL(KIND=dp), DIMENSION(:, :), &
321 : POINTER :: spinpol_vals => NULL()
322 : !
323 : TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
324 : REAL(KIND=dp) :: eps_pair = 0.0_dp
325 : REAL(KIND=dp), DIMENSION(:, :), &
326 : POINTER :: rcpair => NULL()
327 : !
328 : ! SRB terms
329 : REAL(KIND=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
330 : REAL(KIND=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
331 : !
332 : ! EN shift in EEQ (molecular=1 or crystaline=2)
333 : INTEGER :: enshift_type = 1
334 : TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
335 : TYPE(xtb_reference_cli_type) :: reference_cli
336 : END TYPE xtb_control_type
337 :
338 : ! **************************************************************************************************
339 : ! \brief Control parameters for semi empirical calculations
340 : ! **************************************************************************************************
341 : TYPE semi_empirical_control_type
342 : LOGICAL :: orthogonal_basis = .FALSE.
343 : LOGICAL :: analytical_gradients = .FALSE.
344 : LOGICAL :: force_kdsod_EX = .FALSE.
345 : LOGICAL :: do_ewald = .FALSE., do_ewald_r3 = .FALSE., do_ewald_gks = .FALSE.
346 : INTEGER :: integral_screening = 0, periodic_type = 0
347 : INTEGER :: max_multipole = 0
348 : INTEGER :: ga_ncells = 0
349 : REAL(KIND=dp) :: delta = 0.0_dp
350 : ! Dispersion pair potential
351 : LOGICAL :: dispersion = .FALSE.
352 : REAL(KIND=dp) :: rcdisp = 0.0_dp
353 : REAL(KIND=dp) :: epscn = 0.0_dp
354 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
355 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
356 : ! Parameters controlling the evaluation of the integrals
357 : REAL(KIND=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
358 : REAL(KIND=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
359 : REAL(KIND=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
360 : REAL(KIND=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
361 : END TYPE semi_empirical_control_type
362 :
363 : ! **************************************************************************************************
364 : ! \brief Control parameters for GAPW method within QUICKSTEP ***
365 : ! **************************************************************************************************
366 : TYPE gapw_control_type
367 : INTEGER :: basis_1c = 0
368 : REAL(KIND=dp) :: eps_fit = 0.0_dp, &
369 : eps_iso = 0.0_dp, &
370 : eps_Vrho0 = 0.0_dp, &
371 : eps_svd = 0.0_dp, &
372 : eps_cpc = 0.0_dp
373 : INTEGER :: ladd_rho0 = 0, &
374 : lmax_rho0 = 0, &
375 : lmax_sphere = 0, &
376 : quadrature = 0
377 : LOGICAL :: accurate_xcint = .FALSE.
378 : INTEGER :: oweights = 0
379 : REAL(KIND=dp) :: aweights = 0.0_dp
380 : REAL(KIND=dp), DIMENSION(:), POINTER :: aw => NULL()
381 : LOGICAL :: alpha0_hard_from_input = .FALSE., &
382 : force_paw = .FALSE., &
383 : non_paw_atoms = .FALSE., &
384 : nopaw_as_gpw = .FALSE.
385 : REAL(KIND=dp) :: alpha0_hard = 0.0_dp
386 : REAL(KIND=dp) :: max_rad_local = 0.0_dp
387 : END TYPE gapw_control_type
388 :
389 : ! **************************************************************************************************
390 : ! \brief parameters for calculations involving a time dependent electric field
391 : ! **************************************************************************************************
392 : TYPE efield_type
393 : REAL(KIND=dp) :: actual_time = 0.0_dp
394 : REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation => NULL()
395 : INTEGER :: envelop_id = 0
396 : REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars => NULL()
397 : INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => NULL()
398 : REAL(KIND=dp) :: strength = 0.0_dp
399 : REAL(KIND=dp) :: amplitude = 0.0_dp
400 : REAL(KIND=dp) :: phase_offset = 0.0_dp
401 : REAL(KIND=dp) :: wavelength = 0.0_dp
402 : REAL(KIND=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
403 : END TYPE efield_type
404 :
405 : TYPE efield_p_type
406 : TYPE(efield_type), POINTER :: efield => NULL()
407 : END TYPE efield_p_type
408 :
409 : ! **************************************************************************************************
410 : ! \brief parameters for calculations involving a time dependent electric field
411 : ! **************************************************************************************************
412 : TYPE period_efield_type
413 : LOGICAL :: displacement_field = .FALSE.
414 : REAL(KIND=dp), DIMENSION(3) :: polarisation = 0.0_dp
415 : REAL(KIND=dp), DIMENSION(3) :: d_filter = 0.0_dp
416 : REAL(KIND=dp) :: strength = 0.0_dp
417 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
418 : INTEGER :: start_frame = 0
419 : INTEGER :: end_frame = -1
420 : END TYPE period_efield_type
421 :
422 : ! **************************************************************************************************
423 : ! \brief some parameters useful for mulliken_restraints
424 : ! **************************************************************************************************
425 : TYPE mulliken_restraint_type
426 : REAL(KIND=dp) :: strength = 0.0_dp
427 : REAL(KIND=dp) :: TARGET = 0.0_dp
428 : INTEGER :: natoms = 0
429 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
430 : END TYPE mulliken_restraint_type
431 :
432 : ! **************************************************************************************************
433 : ! \brief some parameters useful for ddapc_restraints
434 : ! **************************************************************************************************
435 : TYPE ddapc_restraint_type
436 : INTEGER :: ref_count = 0
437 : REAL(KIND=dp) :: strength = 0.0_dp
438 : REAL(KIND=dp) :: TARGET = 0.0_dp
439 : REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
440 : INTEGER :: functional_form = 0
441 : INTEGER :: natoms = 0
442 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
443 : REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
444 : INTEGER :: density_type = 0
445 : END TYPE ddapc_restraint_type
446 :
447 : ! **************************************************************************************************
448 : ! \brief some parameters useful for s2_restraints
449 : ! **************************************************************************************************
450 : TYPE s2_restraint_type
451 : REAL(KIND=dp) :: strength = 0.0_dp
452 : REAL(KIND=dp) :: TARGET = 0.0_dp
453 : REAL(KIND=dp) :: s2_order_p = 0.0_dp
454 : INTEGER :: functional_form = 0
455 : END TYPE s2_restraint_type
456 :
457 : ! **************************************************************************************************
458 : ! \brief some parameters useful for auxiliary density matrix method
459 : ! **************************************************************************************************
460 : TYPE admm_block_type
461 : INTEGER, DIMENSION(:), ALLOCATABLE :: list
462 : END TYPE admm_block_type
463 :
464 : TYPE admm_control_type
465 : REAL(KIND=dp) :: eps_filter = 0.0_dp
466 : INTEGER :: admm_type = 0
467 : INTEGER :: purification_method = 0
468 : INTEGER :: method = 0
469 : LOGICAL :: charge_constrain = .FALSE.
470 : INTEGER :: scaling_model = 0
471 : INTEGER :: aux_exch_func = 0
472 : LOGICAL :: aux_exch_func_param = .FALSE.
473 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
474 : TYPE(admm_block_type), DIMENSION(:), &
475 : ALLOCATABLE :: blocks
476 : END TYPE admm_control_type
477 :
478 : ! **************************************************************************************************
479 : ! \brief Parameters for external potential
480 : ! **************************************************************************************************
481 : TYPE expot_control_type
482 : LOGICAL :: read_from_cube = .FALSE.
483 : LOGICAL :: maxwell_solver = .FALSE.
484 : LOGICAL :: static = .FALSE.
485 : REAL(KIND=dp) :: scaling_factor = 0.0_dp
486 : END TYPE expot_control_type
487 :
488 : ! **************************************************************************************************
489 : ! \brief Parameters for frozen-density embedding (FDE)
490 : ! **************************************************************************************************
491 : TYPE fde_control_type
492 : LOGICAL :: freeze_and_thaw = .FALSE.
493 : INTEGER :: max_ft_iter = 50
494 : REAL(KIND=dp) :: eps_ft_density = 1.0e-5_dp
495 : REAL(KIND=dp) :: eps_ft_energy = 1.0e-6_dp
496 : REAL(KIND=dp) :: density_mixing = 1.0_dp
497 : CHARACTER(LEN=default_path_length) :: command = "pymolcas"
498 : CHARACTER(LEN=default_path_length) :: project = "sub"
499 : CHARACTER(LEN=default_path_length) :: workdir = ""
500 : CHARACTER(LEN=default_path_length) :: molcas_input_template = ""
501 : CHARACTER(LEN=default_path_length) :: pot_file = "EMBPOT"
502 : CHARACTER(LEN=default_path_length) :: grid_file = "EMBGRID"
503 : CHARACTER(LEN=default_path_length) :: rho_file = "EMBRHOA"
504 : CHARACTER(LEN=default_path_length) :: result_file = "EMBRES"
505 : END TYPE fde_control_type
506 :
507 : ! **************************************************************************************************
508 : ! \brief Parameters useful for Maxwell equation evaluation of external potential
509 : ! **************************************************************************************************
510 : TYPE maxwell_control_type
511 : LOGICAL :: log_test = .FALSE.
512 : INTEGER :: int_test = 0
513 : REAL(KIND=dp) :: real_test = 0.0_dp
514 : END TYPE maxwell_control_type
515 :
516 : ! **************************************************************************************************
517 : ! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
518 : ! eps_pgf_orb: Cutoff value for the interaction of the primitive
519 : ! Gaussian-type functions (primitive basis functions).
520 : ! **************************************************************************************************
521 : TYPE qs_control_type
522 : INTEGER :: method_id = 0
523 : REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
524 : eps_kg_orb = 0.0_dp, &
525 : eps_pgf_orb = 0.0_dp, &
526 : eps_ppl = 0.0_dp, &
527 : eps_ppnl = 0.0_dp, &
528 : eps_rho_gspace = 0.0_dp, &
529 : eps_rho_rspace = 0.0_dp, &
530 : eps_filter_matrix = 0.0_dp, &
531 : eps_gvg_rspace = 0.0_dp, &
532 : progression_factor = 0.0_dp, &
533 : relative_cutoff = 0.0_dp
534 : LOGICAL :: do_almo_scf = .FALSE.
535 : LOGICAL :: do_ls_scf = .FALSE.
536 : LOGICAL :: do_kg = .FALSE.
537 : LOGICAL :: commensurate_mgrids = .FALSE.
538 : LOGICAL :: realspace_mgrids = .FALSE.
539 : LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
540 : LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
541 : LOGICAL :: lri_optbas = .FALSE.
542 : LOGICAL :: ofgpw = .FALSE.
543 : LOGICAL :: dftb = .FALSE.
544 : LOGICAL :: xtb = .FALSE.
545 : LOGICAL :: semi_empirical = .FALSE.
546 : LOGICAL :: mulliken_restraint = .FALSE.
547 : LOGICAL :: ddapc_restraint = .FALSE.
548 : LOGICAL :: ddapc_restraint_is_spin = .FALSE.
549 : LOGICAL :: ddapc_explicit_potential = .FALSE.
550 : LOGICAL :: cdft = .FALSE.
551 : LOGICAL :: et_coupling_calc = .FALSE.
552 : LOGICAL :: s2_restraint = .FALSE.
553 : INTEGER :: do_ppl_method = 0
554 : INTEGER :: wf_interpolation_method_nr = 0
555 : INTEGER :: wf_extrapolation_order = 0
556 : INTEGER :: periodicity = 0
557 : REAL(KIND=dp) :: pairlist_radius = 0.0_dp
558 : REAL(KIND=dp) :: cutoff = 0.0_dp
559 : REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
560 : TYPE(mulliken_restraint_type), &
561 : POINTER :: mulliken_restraint_control => NULL()
562 : TYPE(ddapc_restraint_type), &
563 : DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
564 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
565 : TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
566 : TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
567 : TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
568 : TYPE(semi_empirical_control_type), &
569 : POINTER :: se_control => NULL()
570 : TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
571 : TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
572 : LOGICAL :: skip_load_balance_distributed = .FALSE.
573 : ! Types of subsystems for embedding
574 : LOGICAL :: ref_embed_subsys = .FALSE.
575 : LOGICAL :: cluster_embed_subsys = .FALSE.
576 : LOGICAL :: high_level_embed_subsys = .FALSE.
577 : LOGICAL :: dfet_embedded = .FALSE.
578 : LOGICAL :: dmfet_embedded = .FALSE.
579 : END TYPE qs_control_type
580 :
581 : ! **************************************************************************************************
582 : ! \brief Control parameters for the SCCS models
583 : ! **************************************************************************************************
584 : TYPE sccs_control_type
585 : LOGICAL :: sccs_activated = .FALSE., &
586 : saa_activated = .FALSE., &
587 : core_fill = .FALSE., &
588 : core_fill_printed = .FALSE.
589 : INTEGER :: derivative_method = 0, &
590 : max_iter = 0, &
591 : method_id = 0
592 : REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
593 : beta = 0.0_dp, &
594 : beta_solvent = 0.0_dp, &
595 : delta_rho = 0.0_dp, &
596 : eps_sccs = 0.0_dp, &
597 : eps_scf = 0.0_dp, &
598 : epsilon_solvent = 0.0_dp, &
599 : gamma_solvent = 0.0_dp, &
600 : mixing = 0.0_dp, &
601 : rho_zero = 0.0_dp, &
602 : rho_max = 0.0_dp, &
603 : rho_min = 0.0_dp, &
604 : f0 = 0.0_dp, &
605 : delta_eta = 0.0_dp, &
606 : alpha_zeta = 0.0_dp, &
607 : delta_zeta = 0.0_dp, &
608 : R_solv = 0.0_dp, &
609 : core_fill_spread = 0.0_dp
610 : ! Per-kind overrides of the core fill spread (kind label, spread in bohr)
611 : CHARACTER(LEN=default_string_length), DIMENSION(:), &
612 : ALLOCATABLE :: core_fill_kind_label
613 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: core_fill_kind_spread
614 : END TYPE sccs_control_type
615 :
616 : ! **************************************************************************************************
617 : ! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
618 : ! \par ATTRIBUTES
619 : ! \par NOTES
620 : ! **************************************************************************************************
621 : TYPE stda_control_type
622 : LOGICAL :: do_ewald = .FALSE.
623 : LOGICAL :: do_exchange = .FALSE.
624 : REAL(KIND=dp) :: hfx_fraction = 0.0_dp
625 : REAL(KIND=dp) :: eps_td_filter = 0.0_dp
626 : REAL(KIND=dp) :: mn_alpha = 0.0_dp
627 : REAL(KIND=dp) :: mn_beta = 0.0_dp
628 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
629 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
630 : END TYPE stda_control_type
631 :
632 : ! **************************************************************************************************
633 : ! \brief Control parameters for smeared occupation
634 : ! \par ATTRIBUTES
635 : ! \par NOTES
636 : ! **************************************************************************************************
637 : TYPE smeared_type
638 : REAL(KIND=dp), DIMENSION(:), POINTER :: fermia => NULL()
639 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: fermib => NULL()
640 : END TYPE smeared_type
641 :
642 : ! **************************************************************************************************
643 : ! \brief Control parameters for the planar averaged Hartree potential
644 : ! **************************************************************************************************
645 : TYPE paep_control_type
646 : INTEGER :: surf_normal = 0
647 : END TYPE paep_control_type
648 :
649 : ! **************************************************************************************************
650 : ! \brief Control parameters for the planar counter charge density
651 : ! **************************************************************************************************
652 : TYPE pcc_control_type
653 : INTEGER :: surf_normal = 0
654 : REAL(KIND=dp) :: dist_edge = 0.0_dp, &
655 : gau_a = 0.0_dp, &
656 : gau_c = 0.0_dp, &
657 : charge = 0.0_dp
658 : END TYPE pcc_control_type
659 :
660 : ! **************************************************************************************************
661 : ! \brief Control parameters for a Time-Dependent DFT calculation.
662 : ! **************************************************************************************************
663 : TYPE tddfpt2_control_type
664 : !> compute TDDFPT excitation energies and oscillator strengths
665 : LOGICAL :: enabled = .FALSE.
666 : !> number of excited states to converge
667 : INTEGER :: nstates = 0
668 : !> maximal number of iterations to be performed
669 : INTEGER :: niters = 0
670 : !> maximal number of Krylov space vectors
671 : INTEGER :: nkvs = 0
672 : !> number of unoccupied (virtual) molecular orbitals to consider
673 : INTEGER :: nlumo = 0
674 : !> minimal number of MPI processes to be used per excited state
675 : INTEGER :: nprocs = 0
676 : !> type of kernel function/approximation to use
677 : INTEGER :: kernel = 0
678 : !> type of spin excitations to compute
679 : INTEGER :: spinflip = 0
680 : !> for full kernel, do we have HFX/ADMM
681 : LOGICAL :: do_hfx = .FALSE.
682 : LOGICAL :: do_admm = .FALSE.
683 : !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
684 : LOGICAL :: do_hfxsr = .FALSE.
685 : LOGICAL :: hfxsr_re_int = .TRUE.
686 : INTEGER :: hfxsr_primbas = 0
687 : LOGICAL :: do_hfxlr = .FALSE.
688 : REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
689 : LOGICAL :: do_exck = .FALSE.
690 : !> options used in sTDA calculation (Kernel)
691 : TYPE(stda_control_type) :: stda_control = stda_control_type()
692 : !> algorithm to correct orbital energies
693 : INTEGER :: oe_corr = 0
694 : !> eigenvalue shifts
695 : REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
696 : !> active orbitals
697 : INTEGER, DIMENSION(2) :: nactive = -1
698 : !> target accuracy
699 : REAL(kind=dp) :: conv = 0.0_dp
700 : !> the smallest excitation amplitude to print
701 : REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
702 : !> threshold which controls when two wave functions considered to be orthogonal:
703 : !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
704 : REAL(kind=dp) :: orthogonal_eps = 0.0_dp
705 : !> read guess wave functions from restart file if exists
706 : LOGICAL :: is_restart = .FALSE.
707 : !> compute triplet excited states using spin-unpolarised molecular orbitals
708 : LOGICAL :: rks_triplets = .FALSE.
709 : !> local resolution of identity for Coulomb contribution
710 : LOGICAL :: do_lrigpw = .FALSE.
711 : !> smeared occupation
712 : LOGICAL :: do_smearing = .FALSE.
713 : !> dynamical correlation
714 : LOGICAL :: do_bse = .FALSE.
715 : LOGICAL :: do_bse_w_only = .FALSE.
716 : LOGICAL :: do_bse_gw_only = .FALSE.
717 : ! automatic generation of auxiliary basis for LRI-TDDFT
718 : INTEGER :: auto_basis_p_lri_aux = 1
719 : !> use symmetric definition of ADMM Kernel correction
720 : LOGICAL :: admm_symm = .FALSE.
721 : !> Use/Ignore possible ADMM Kernel XC correction
722 : LOGICAL :: admm_xc_correction = .FALSE.
723 : ! Compute exciton descriptors
724 : LOGICAL :: do_exciton_descriptors = .FALSE.
725 : LOGICAL :: do_directional_exciton_descriptors = .FALSE.
726 : LOGICAL :: do_directional_exciton_crosscorrelation = .FALSE.
727 : !
728 : ! DIPOLE_MOMENTS subsection
729 : !
730 : ! form of the dipole operator used to compute oscillator strengths
731 : INTEGER :: dipole_form = 0
732 : !> type of the reference point used for calculation of electrostatic dipole moments
733 : INTEGER :: dipole_reference = 0
734 : !> user-defined reference point
735 : REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
736 : !
737 : ! SOC subsection
738 : LOGICAL :: do_soc = .FALSE.
739 : !
740 : ! MGRID subsection
741 : !
742 : !> number of plain-wave grids
743 : INTEGER :: mgrid_ngrids = 0
744 : !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
745 : LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
746 : !> signals that MGRID section has been explicitly given. Other mgrid_* variables
747 : !> are not initialised when it is equal to .FALSE. as in this case the default
748 : !> set of plain-wave grids will be used
749 : LOGICAL :: mgrid_is_explicit = .FALSE.
750 : !> same as qs_control%realspace_mgrids
751 : LOGICAL :: mgrid_realspace_mgrids = .FALSE.
752 : !> do not perform load balancing
753 : LOGICAL :: mgrid_skip_load_balance = .FALSE.
754 : !> cutoff value at the finest grid level
755 : REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
756 : !> cutoff at the next grid level will be smaller then the cutoff
757 : !> at the current grid by this number of times
758 : REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
759 : !> cutoff that determines to which grid a particular Gaussian function will be mapped
760 : REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
761 : !> manually provided the list of cutoff values for each grid level
762 : !> (when it is null(), the cutoff values will be assigned automatically)
763 : REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
764 : !> Parameter for smeared occupation TDA
765 : TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => NULL()
766 : END TYPE tddfpt2_control_type
767 :
768 : ! **************************************************************************************************
769 : !> \brief
770 : ! **************************************************************************************************
771 : TYPE rixs_control_type
772 :
773 : LOGICAL :: enabled = .FALSE.
774 : INTEGER :: core_states = 0
775 : INTEGER :: valence_states = 0
776 :
777 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
778 : TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => NULL()
779 :
780 : END TYPE rixs_control_type
781 :
782 : ! **************************************************************************************************
783 : ! \brief Control parameters for a DFT calculation
784 : ! \par History
785 : ! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
786 : ! **************************************************************************************************
787 : TYPE dft_control_type
788 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
789 : TYPE(period_efield_type), POINTER :: period_efield => NULL()
790 : TYPE(qs_control_type), POINTER :: qs_control => NULL()
791 : TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
792 : TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
793 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
794 : TYPE(rixs_control_type), POINTER :: rixs_control => NULL()
795 : TYPE(xas_control_type), POINTER :: xas_control => NULL()
796 : TYPE(expot_control_type), POINTER :: expot_control => NULL()
797 : TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
798 : TYPE(smeagol_control_type), POINTER :: smeagol_control => NULL()
799 : TYPE(paep_control_type), POINTER :: paep_control => NULL()
800 : TYPE(pcc_control_type), POINTER :: pcc_control => NULL()
801 : TYPE(fde_control_type), POINTER :: fde_control => NULL()
802 : TYPE(efield_p_type), POINTER, &
803 : DIMENSION(:) :: efield_fields => NULL()
804 : TYPE(hairy_probes_type), POINTER, &
805 : DIMENSION(:) :: probe => NULL()
806 : INTEGER :: nspins = 0, &
807 : charge = 0, &
808 : multiplicity = 0, &
809 : sic_method_id = 0, &
810 : plus_u_method_id = 0, &
811 : dir_surf_dip = 0, &
812 : nimages = 1
813 : INTEGER :: sic_list_id = 0
814 : INTEGER :: auto_basis_ri_aux = 1, &
815 : auto_basis_aux_fit = 1, &
816 : auto_basis_lri_aux = 1, &
817 : auto_basis_p_lri_aux = 1, &
818 : auto_basis_ri_hxc = 1, &
819 : auto_basis_ri_xas = 1, &
820 : auto_basis_ri_hfx = 1, &
821 : localize_each = 1, &
822 : mtlr_ikind = 1, &
823 : mtlr_initialization_mode = mtlr_initialization_unresolved, &
824 : max_mtlr_iter = 10
825 : REAL(KIND=dp) :: eps_u_j_loop = 0.01_dp, &
826 : relax_multiplicity = 0.0_dp, &
827 : sic_scaling_a = 0.0_dp, &
828 : sic_scaling_b = 0.0_dp, &
829 : pos_dir_surf_dip = 0.0_dp, &
830 : perturbation_strength = 0.0_dp, &
831 : trq(2) = 0.0_dp, &
832 : vhxc(2) = 0.0_dp
833 : LOGICAL :: do_xas_calculation = .FALSE., &
834 : do_xas_tdp_calculation = .FALSE., &
835 : drho_by_collocation = .FALSE., &
836 : use_kinetic_energy_density = .FALSE., &
837 : restricted = .FALSE., &
838 : roks = .FALSE., &
839 : uks = .FALSE., &
840 : lsd = .FALSE., &
841 : dft_plus_u = .FALSE., &
842 : mtlr_u_j = .FALSE., &
843 : mtlr_reference_scf = .FALSE., &
844 : mtlr_reference_scf_explicit = .FALSE., &
845 : apply_efield = .FALSE., &
846 : apply_efield_field = .FALSE., &
847 : apply_vector_potential = .FALSE., &
848 : apply_period_efield = .FALSE., &
849 : apply_external_potential = .FALSE., &
850 : eval_external_potential = .FALSE., &
851 : do_admm = .FALSE., &
852 : do_admm_dm = .FALSE., &
853 : do_admm_mo = .FALSE., &
854 : smear = .FALSE., &
855 : low_spin_roks = .FALSE., &
856 : apply_external_density = .FALSE., &
857 : read_external_density = .FALSE., &
858 : apply_external_vxc = .FALSE., &
859 : read_external_vxc = .FALSE., &
860 : correct_surf_dip = .FALSE., &
861 : surf_dip_correct_switch = .FALSE., &
862 : switch_surf_dip = .FALSE., &
863 : correct_el_density_dip = .FALSE., &
864 : do_sccs = .FALSE., &
865 : apply_embed_pot = .FALSE., &
866 : apply_dmfet_pot = .FALSE., &
867 : hairy_probes = .FALSE., &
868 : do_paep = .FALSE., &
869 : do_pcc = .FALSE., &
870 : do_fde = .FALSE., &
871 : ! If true, then no other XC functionals are allowed
872 : use_gauxc = .FALSE., &
873 : mtlr_dft_with_perturbation = .FALSE.
874 : END TYPE dft_control_type
875 :
876 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
877 :
878 : ! Public data types
879 :
880 : PUBLIC :: dft_control_type, &
881 : qs_control_type, &
882 : gapw_control_type, &
883 : tddfpt2_control_type, &
884 : rixs_control_type, &
885 : proj_mo_type, &
886 : efield_type, &
887 : mulliken_restraint_type, &
888 : ddapc_restraint_type, &
889 : dftb_control_type, &
890 : xtb_control_type, &
891 : xtb_reference_cli_type, &
892 : semi_empirical_control_type, &
893 : s2_restraint_type, &
894 : admm_control_type, &
895 : maxwell_control_type, &
896 : expot_control_type, &
897 : rtp_control_type, &
898 : sccs_control_type, &
899 : stda_control_type, &
900 : smeared_type, &
901 : hairy_probes_type, &
902 : paep_control_type, &
903 : pcc_control_type, &
904 : fde_control_type
905 :
906 : ! Public subroutines
907 :
908 : PUBLIC :: dft_control_release, &
909 : dft_control_create, &
910 : admm_control_create, &
911 : admm_control_release, &
912 : maxwell_control_create, &
913 : expot_control_create, &
914 : ddapc_control_create, &
915 : rixs_control_create, &
916 : rixs_control_release, &
917 : fde_control_create, &
918 : fde_control_release
919 :
920 : CONTAINS
921 :
922 : ! **************************************************************************************************
923 : !> \brief create the mulliken_restraint_type
924 : !> \param mulliken_restraint_control ...
925 : !> \par History
926 : !> 02.2005 created [Joost VandeVondele]
927 : ! **************************************************************************************************
928 9247 : SUBROUTINE mulliken_control_create(mulliken_restraint_control)
929 : TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
930 :
931 9247 : mulliken_restraint_control%strength = 0.1_dp
932 9247 : mulliken_restraint_control%target = 1.0_dp
933 : mulliken_restraint_control%natoms = 0
934 : NULLIFY (mulliken_restraint_control%atoms)
935 9247 : END SUBROUTINE mulliken_control_create
936 :
937 : ! **************************************************************************************************
938 : !> \brief release the mulliken_restraint_type
939 : !> \param mulliken_restraint_control ...
940 : !> \par History
941 : !> 02.2005 created [Joost VandeVondele]
942 : ! **************************************************************************************************
943 9246 : SUBROUTINE mulliken_control_release(mulliken_restraint_control)
944 : TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
945 :
946 9246 : IF (ASSOCIATED(mulliken_restraint_control%atoms)) THEN
947 2 : DEALLOCATE (mulliken_restraint_control%atoms)
948 : END IF
949 9246 : mulliken_restraint_control%strength = 0.0_dp
950 9246 : mulliken_restraint_control%target = 0.0_dp
951 9246 : mulliken_restraint_control%natoms = 0
952 9246 : END SUBROUTINE mulliken_control_release
953 :
954 : ! **************************************************************************************************
955 : !> \brief create the ddapc_restraint_type
956 : !> \param ddapc_restraint_control ...
957 : !> \par History
958 : !> 02.2006 created [Joost VandeVondele]
959 : ! **************************************************************************************************
960 18 : SUBROUTINE ddapc_control_create(ddapc_restraint_control)
961 : TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
962 :
963 : ddapc_restraint_control%density_type = do_full_density
964 18 : ddapc_restraint_control%strength = 0.1_dp
965 : ddapc_restraint_control%ddapc_order_p = 0.0_dp
966 18 : ddapc_restraint_control%functional_form = -1
967 18 : ddapc_restraint_control%target = 1.0_dp
968 : ddapc_restraint_control%natoms = 0
969 : NULLIFY (ddapc_restraint_control%atoms)
970 : NULLIFY (ddapc_restraint_control%coeff)
971 :
972 18 : END SUBROUTINE ddapc_control_create
973 :
974 : ! **************************************************************************************************
975 : !> \brief release the ddapc_restraint_type
976 : !> \param ddapc_restraint_control ...
977 : !> \par History
978 : !> 02.2006 created [Joost VandeVondele]
979 : ! **************************************************************************************************
980 18 : SUBROUTINE ddapc_control_release(ddapc_restraint_control)
981 : TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
982 :
983 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) THEN
984 18 : DEALLOCATE (ddapc_restraint_control%atoms)
985 : END IF
986 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) THEN
987 18 : DEALLOCATE (ddapc_restraint_control%coeff)
988 : END IF
989 18 : ddapc_restraint_control%strength = 0.0_dp
990 18 : ddapc_restraint_control%target = 0.0_dp
991 18 : ddapc_restraint_control%natoms = 0
992 18 : END SUBROUTINE ddapc_control_release
993 :
994 : ! **************************************************************************************************
995 : !> \brief create the s2_restraint_type
996 : !> \param s2_restraint_control ...
997 : !> \par History
998 : !> 03.2006 created [Joost VandeVondele]
999 : ! **************************************************************************************************
1000 9247 : SUBROUTINE s2_control_create(s2_restraint_control)
1001 : TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
1002 :
1003 9247 : s2_restraint_control%strength = 0.1_dp
1004 : s2_restraint_control%s2_order_p = 0.0_dp
1005 9247 : s2_restraint_control%functional_form = -1
1006 9247 : s2_restraint_control%target = 1.0_dp
1007 9247 : END SUBROUTINE s2_control_create
1008 :
1009 : ! **************************************************************************************************
1010 : !> \brief release the s2_restraint_type
1011 : !> \param s2_restraint_control ...
1012 : !> \par History
1013 : !> 03.2006 created [Joost VandeVondele]
1014 : ! **************************************************************************************************
1015 9246 : SUBROUTINE s2_control_release(s2_restraint_control)
1016 : TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
1017 :
1018 9246 : s2_restraint_control%strength = 0.0_dp
1019 9246 : s2_restraint_control%target = 0.0_dp
1020 9246 : END SUBROUTINE s2_control_release
1021 :
1022 : ! **************************************************************************************************
1023 : !> \brief allocates and perform a very basic initialization
1024 : !> \param dft_control the object to create
1025 : !> \par History
1026 : !> 02.2003 created [fawzi]
1027 : !> \author fawzi
1028 : ! **************************************************************************************************
1029 55482 : SUBROUTINE dft_control_create(dft_control)
1030 : TYPE(dft_control_type), INTENT(OUT) :: dft_control
1031 :
1032 : NULLIFY (dft_control%xas_control)
1033 : NULLIFY (dft_control%qs_control)
1034 : NULLIFY (dft_control%tddfpt2_control)
1035 : NULLIFY (dft_control%rixs_control)
1036 : NULLIFY (dft_control%efield_fields)
1037 : NULLIFY (dft_control%period_efield)
1038 : NULLIFY (dft_control%admm_control)
1039 : NULLIFY (dft_control%expot_control)
1040 : NULLIFY (dft_control%maxwell_control)
1041 : NULLIFY (dft_control%smeagol_control)
1042 : NULLIFY (dft_control%rtp_control)
1043 : NULLIFY (dft_control%sccs_control)
1044 : NULLIFY (dft_control%probe)
1045 : NULLIFY (dft_control%paep_control)
1046 : NULLIFY (dft_control%pcc_control)
1047 : NULLIFY (dft_control%fde_control)
1048 : dft_control%do_sccs = .FALSE.
1049 : dft_control%apply_embed_pot = .FALSE.
1050 : dft_control%apply_dmfet_pot = .FALSE.
1051 : dft_control%hairy_probes = .FALSE.
1052 : dft_control%do_pcc = .FALSE.
1053 : dft_control%do_paep = .FALSE.
1054 9247 : CALL qs_control_create(dft_control%qs_control)
1055 9247 : CALL tddfpt2_control_create(dft_control%tddfpt2_control)
1056 9247 : CALL rixs_control_create(dft_control%rixs_control)
1057 9247 : CALL smeagol_control_create(dft_control%smeagol_control)
1058 9247 : END SUBROUTINE dft_control_create
1059 :
1060 : ! **************************************************************************************************
1061 : !> \brief ...
1062 : !> \param dft_control ...
1063 : !> \par History
1064 : !> 02.2003 created [fawzi]
1065 : !> \author fawzi
1066 : ! **************************************************************************************************
1067 9246 : SUBROUTINE dft_control_release(dft_control)
1068 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1069 :
1070 : INTEGER :: i
1071 :
1072 9246 : CALL qs_control_release(dft_control%qs_control)
1073 9246 : CALL tddfpt2_control_release(dft_control%tddfpt2_control)
1074 9246 : CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
1075 9246 : IF (ASSOCIATED(dft_control%xas_control)) THEN
1076 42 : CALL xas_control_release(dft_control%xas_control)
1077 42 : DEALLOCATE (dft_control%xas_control)
1078 : END IF
1079 9246 : CALL admm_control_release(dft_control%admm_control)
1080 9246 : CALL expot_control_release(dft_control%expot_control)
1081 9246 : CALL maxwell_control_release(dft_control%maxwell_control)
1082 9246 : CALL smeagol_control_release(dft_control%smeagol_control)
1083 9246 : CALL efield_fields_release(dft_control%efield_fields)
1084 9246 : IF (ASSOCIATED(dft_control%probe)) THEN
1085 12 : DO i = 1, SIZE(dft_control%probe)
1086 12 : DEALLOCATE (dft_control%probe(i)%atom_ids)
1087 : END DO
1088 4 : DEALLOCATE (dft_control%probe)
1089 : END IF
1090 9246 : IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
1091 9246 : IF (ASSOCIATED(dft_control%period_efield)) THEN
1092 74 : DEALLOCATE (dft_control%period_efield)
1093 : END IF
1094 9246 : IF (ASSOCIATED(dft_control%rtp_control)) THEN
1095 324 : CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
1096 324 : DEALLOCATE (dft_control%rtp_control)
1097 : END IF
1098 9246 : IF (ASSOCIATED(dft_control%pcc_control)) DEALLOCATE (dft_control%pcc_control)
1099 9246 : IF (ASSOCIATED(dft_control%paep_control)) DEALLOCATE (dft_control%paep_control)
1100 9246 : CALL fde_control_release(dft_control%fde_control)
1101 :
1102 9246 : END SUBROUTINE dft_control_release
1103 :
1104 : ! **************************************************************************************************
1105 : !> \brief ...
1106 : !> \param qs_control ...
1107 : ! **************************************************************************************************
1108 9247 : SUBROUTINE qs_control_create(qs_control)
1109 : TYPE(qs_control_type), POINTER :: qs_control
1110 :
1111 9247 : CPASSERT(.NOT. ASSOCIATED(qs_control))
1112 36988 : ALLOCATE (qs_control)
1113 :
1114 : NULLIFY (qs_control%e_cutoff)
1115 : NULLIFY (qs_control%gapw_control)
1116 : NULLIFY (qs_control%mulliken_restraint_control)
1117 : NULLIFY (qs_control%ddapc_restraint_control)
1118 : NULLIFY (qs_control%s2_restraint_control)
1119 : NULLIFY (qs_control%se_control)
1120 : NULLIFY (qs_control%dftb_control)
1121 : NULLIFY (qs_control%xtb_control)
1122 : NULLIFY (qs_control%cdft_control)
1123 : NULLIFY (qs_control%ddapc_restraint_control)
1124 :
1125 9247 : ALLOCATE (qs_control%mulliken_restraint_control)
1126 9247 : CALL mulliken_control_create(qs_control%mulliken_restraint_control)
1127 9247 : ALLOCATE (qs_control%s2_restraint_control)
1128 9247 : CALL s2_control_create(qs_control%s2_restraint_control)
1129 9247 : ALLOCATE (qs_control%gapw_control)
1130 9247 : CALL se_control_create(qs_control%se_control)
1131 9247 : CALL dftb_control_create(qs_control%dftb_control)
1132 9247 : CALL xtb_control_create(qs_control%xtb_control)
1133 27741 : ALLOCATE (qs_control%cdft_control)
1134 9247 : CALL cdft_control_create(qs_control%cdft_control)
1135 9247 : END SUBROUTINE qs_control_create
1136 :
1137 : ! **************************************************************************************************
1138 : !> \brief ...
1139 : !> \param qs_control ...
1140 : ! **************************************************************************************************
1141 9246 : SUBROUTINE qs_control_release(qs_control)
1142 : TYPE(qs_control_type), POINTER :: qs_control
1143 :
1144 : INTEGER :: i
1145 :
1146 9246 : IF (ASSOCIATED(qs_control)) THEN
1147 9246 : CALL mulliken_control_release(qs_control%mulliken_restraint_control)
1148 9246 : DEALLOCATE (qs_control%mulliken_restraint_control)
1149 9246 : CALL s2_control_release(qs_control%s2_restraint_control)
1150 9246 : DEALLOCATE (qs_control%s2_restraint_control)
1151 9246 : CALL se_control_release(qs_control%se_control)
1152 9246 : CALL dftb_control_release(qs_control%dftb_control)
1153 9246 : CALL xtb_control_release(qs_control%xtb_control)
1154 9246 : IF (ASSOCIATED(qs_control%cdft_control)) THEN
1155 9246 : CALL cdft_control_release(qs_control%cdft_control)
1156 9246 : DEALLOCATE (qs_control%cdft_control)
1157 : END IF
1158 :
1159 9246 : IF (ASSOCIATED(qs_control%e_cutoff)) THEN
1160 9246 : DEALLOCATE (qs_control%e_cutoff)
1161 : END IF
1162 9246 : IF (ASSOCIATED(qs_control%gapw_control)) THEN
1163 9246 : IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
1164 288 : DEALLOCATE (qs_control%gapw_control%aw)
1165 : END IF
1166 9246 : DEALLOCATE (qs_control%gapw_control)
1167 : END IF
1168 9246 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
1169 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
1170 32 : CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
1171 : END DO
1172 14 : DEALLOCATE (qs_control%ddapc_restraint_control)
1173 : END IF
1174 9246 : DEALLOCATE (qs_control)
1175 : END IF
1176 9246 : END SUBROUTINE qs_control_release
1177 :
1178 : ! **************************************************************************************************
1179 : !> \brief allocate control options for Time-Dependent Density Functional Theory calculation
1180 : !> \param tddfpt_control an object to create
1181 : !> \par History
1182 : !> * 05.2016 created [Sergey Chulkov]
1183 : ! **************************************************************************************************
1184 37020 : SUBROUTINE tddfpt2_control_create(tddfpt_control)
1185 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1186 :
1187 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
1188 :
1189 : INTEGER :: handle
1190 :
1191 18510 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
1192 18510 : CALL timeset(routineN, handle)
1193 :
1194 74040 : ALLOCATE (tddfpt_control)
1195 : tddfpt_control%do_soc = .FALSE.
1196 :
1197 18510 : CALL timestop(handle)
1198 18510 : END SUBROUTINE tddfpt2_control_create
1199 :
1200 : ! **************************************************************************************************
1201 : !> \brief release memory allocated for TDDFT control options
1202 : !> \param tddfpt_control an object to release
1203 : !> \par History
1204 : !> * 05.2016 created [Sergey Chulkov]
1205 : ! **************************************************************************************************
1206 18508 : SUBROUTINE tddfpt2_control_release(tddfpt_control)
1207 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1208 :
1209 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'
1210 :
1211 : INTEGER :: handle
1212 :
1213 18508 : CALL timeset(routineN, handle)
1214 :
1215 18508 : IF (ASSOCIATED(tddfpt_control)) THEN
1216 18508 : DEALLOCATE (tddfpt_control)
1217 : END IF
1218 :
1219 18508 : CALL timestop(handle)
1220 18508 : END SUBROUTINE tddfpt2_control_release
1221 :
1222 : ! **************************************************************************************************
1223 : !> \brief Creates and initializes the rixs_control_type
1224 : !> \param rixs_control the type to initialize
1225 : ! **************************************************************************************************
1226 9263 : SUBROUTINE rixs_control_create(rixs_control)
1227 : TYPE(rixs_control_type), POINTER :: rixs_control
1228 :
1229 9263 : CPASSERT(.NOT. ASSOCIATED(rixs_control))
1230 9263 : ALLOCATE (rixs_control)
1231 :
1232 : NULLIFY (rixs_control%tddfpt2_control)
1233 9263 : CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1234 9263 : NULLIFY (rixs_control%xas_tdp_control)
1235 9263 : CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1236 :
1237 9263 : END SUBROUTINE rixs_control_create
1238 :
1239 : ! **************************************************************************************************
1240 : !> \brief Releases the rixs_control_type
1241 : !> \param rixs_control ...
1242 : ! **************************************************************************************************
1243 9262 : SUBROUTINE rixs_control_release(rixs_control)
1244 : TYPE(rixs_control_type), POINTER :: rixs_control
1245 :
1246 9262 : IF (ASSOCIATED(rixs_control)) THEN
1247 9262 : CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1248 9262 : CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1249 :
1250 9262 : DEALLOCATE (rixs_control)
1251 : END IF
1252 :
1253 9262 : END SUBROUTINE rixs_control_release
1254 :
1255 : ! **************************************************************************************************
1256 : !> \brief ...
1257 : !> \param proj_mo_list ...
1258 : ! **************************************************************************************************
1259 324 : SUBROUTINE proj_mo_list_release(proj_mo_list)
1260 : TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1261 :
1262 : INTEGER :: i, mo_ref_nbr
1263 :
1264 324 : IF (ASSOCIATED(proj_mo_list)) THEN
1265 50 : DO i = 1, SIZE(proj_mo_list)
1266 50 : IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1267 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) THEN
1268 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1269 : END IF
1270 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1271 192 : DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1272 192 : CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1273 : END DO
1274 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1275 : END IF
1276 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) THEN
1277 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1278 : END IF
1279 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) THEN
1280 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1281 : END IF
1282 46 : DEALLOCATE (proj_mo_list(i)%proj_mo)
1283 : END IF
1284 : END DO
1285 4 : DEALLOCATE (proj_mo_list)
1286 : END IF
1287 324 : END SUBROUTINE proj_mo_list_release
1288 :
1289 : ! **************************************************************************************************
1290 : !> \brief ...
1291 : !> \param efield_fields ...
1292 : ! **************************************************************************************************
1293 9246 : SUBROUTINE efield_fields_release(efield_fields)
1294 : TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1295 :
1296 : INTEGER :: i
1297 :
1298 9246 : IF (ASSOCIATED(efield_fields)) THEN
1299 688 : DO i = 1, SIZE(efield_fields)
1300 688 : IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1301 344 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1302 14 : DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1303 : END IF
1304 344 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1305 330 : DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1306 : END IF
1307 344 : IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) THEN
1308 344 : DEALLOCATE (efield_fields(i)%efield%polarisation)
1309 : END IF
1310 344 : DEALLOCATE (efield_fields(i)%efield)
1311 : END IF
1312 : END DO
1313 344 : DEALLOCATE (efield_fields)
1314 : END IF
1315 9246 : END SUBROUTINE efield_fields_release
1316 :
1317 : ! **************************************************************************************************
1318 : !> \brief ...
1319 : !> \param dftb_control ...
1320 : ! **************************************************************************************************
1321 9247 : SUBROUTINE dftb_control_create(dftb_control)
1322 : TYPE(dftb_control_type), POINTER :: dftb_control
1323 :
1324 9247 : CPASSERT(.NOT. ASSOCIATED(dftb_control))
1325 92470 : ALLOCATE (dftb_control)
1326 :
1327 : NULLIFY (dftb_control%sk_pair_list)
1328 9247 : END SUBROUTINE dftb_control_create
1329 :
1330 : ! **************************************************************************************************
1331 : !> \brief ...
1332 : !> \param dftb_control ...
1333 : ! **************************************************************************************************
1334 9246 : SUBROUTINE dftb_control_release(dftb_control)
1335 : TYPE(dftb_control_type), POINTER :: dftb_control
1336 :
1337 9246 : IF (ASSOCIATED(dftb_control)) THEN
1338 9246 : IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1339 298 : DEALLOCATE (dftb_control%sk_pair_list)
1340 : END IF
1341 9246 : DEALLOCATE (dftb_control)
1342 : END IF
1343 9246 : END SUBROUTINE dftb_control_release
1344 :
1345 : ! **************************************************************************************************
1346 : !> \brief ...
1347 : !> \param xtb_control ...
1348 : ! **************************************************************************************************
1349 9247 : SUBROUTINE xtb_control_create(xtb_control)
1350 : TYPE(xtb_control_type), POINTER :: xtb_control
1351 :
1352 9247 : CPASSERT(.NOT. ASSOCIATED(xtb_control))
1353 64729 : ALLOCATE (xtb_control)
1354 :
1355 : NULLIFY (xtb_control%kab_param)
1356 : NULLIFY (xtb_control%kab_vals)
1357 : NULLIFY (xtb_control%kab_types)
1358 : NULLIFY (xtb_control%nonbonded)
1359 : NULLIFY (xtb_control%rcpair)
1360 : NULLIFY (xtb_control%spinpol_type)
1361 : NULLIFY (xtb_control%spinpol_vals)
1362 :
1363 9247 : END SUBROUTINE xtb_control_create
1364 :
1365 : ! **************************************************************************************************
1366 : !> \brief ...
1367 : !> \param xtb_control ...
1368 : ! **************************************************************************************************
1369 9246 : SUBROUTINE xtb_control_release(xtb_control)
1370 : TYPE(xtb_control_type), POINTER :: xtb_control
1371 :
1372 9246 : IF (ASSOCIATED(xtb_control)) THEN
1373 9246 : IF (ASSOCIATED(xtb_control%kab_param)) THEN
1374 2 : DEALLOCATE (xtb_control%kab_param)
1375 : END IF
1376 9246 : IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1377 2 : DEALLOCATE (xtb_control%kab_vals)
1378 : END IF
1379 9246 : IF (ASSOCIATED(xtb_control%kab_types)) THEN
1380 2 : DEALLOCATE (xtb_control%kab_types)
1381 : END IF
1382 9246 : IF (ASSOCIATED(xtb_control%rcpair)) THEN
1383 1034 : DEALLOCATE (xtb_control%rcpair)
1384 : END IF
1385 9246 : IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1386 6 : CALL pair_potential_p_release(xtb_control%nonbonded)
1387 : END IF
1388 9246 : IF (ASSOCIATED(xtb_control%spinpol_type)) THEN
1389 2 : DEALLOCATE (xtb_control%spinpol_type)
1390 : END IF
1391 9246 : IF (ASSOCIATED(xtb_control%spinpol_vals)) THEN
1392 2 : DEALLOCATE (xtb_control%spinpol_vals)
1393 : END IF
1394 9246 : DEALLOCATE (xtb_control)
1395 : END IF
1396 9246 : END SUBROUTINE xtb_control_release
1397 :
1398 : ! **************************************************************************************************
1399 : !> \brief ...
1400 : !> \param se_control ...
1401 : ! **************************************************************************************************
1402 9247 : SUBROUTINE se_control_create(se_control)
1403 : TYPE(semi_empirical_control_type), POINTER :: se_control
1404 :
1405 9247 : CPASSERT(.NOT. ASSOCIATED(se_control))
1406 46235 : ALLOCATE (se_control)
1407 9247 : END SUBROUTINE se_control_create
1408 :
1409 : ! **************************************************************************************************
1410 : !> \brief ...
1411 : !> \param se_control ...
1412 : ! **************************************************************************************************
1413 9246 : SUBROUTINE se_control_release(se_control)
1414 : TYPE(semi_empirical_control_type), POINTER :: se_control
1415 :
1416 9246 : IF (ASSOCIATED(se_control)) THEN
1417 9246 : DEALLOCATE (se_control)
1418 : END IF
1419 9246 : END SUBROUTINE se_control_release
1420 :
1421 : ! **************************************************************************************************
1422 : !> \brief ...
1423 : !> \param admm_control ...
1424 : ! **************************************************************************************************
1425 528 : SUBROUTINE admm_control_create(admm_control)
1426 : TYPE(admm_control_type), POINTER :: admm_control
1427 :
1428 528 : CPASSERT(.NOT. ASSOCIATED(admm_control))
1429 2640 : ALLOCATE (admm_control)
1430 :
1431 528 : END SUBROUTINE admm_control_create
1432 :
1433 : ! **************************************************************************************************
1434 : !> \brief ...
1435 : !> \param admm_control ...
1436 : ! **************************************************************************************************
1437 9250 : SUBROUTINE admm_control_release(admm_control)
1438 : TYPE(admm_control_type), POINTER :: admm_control
1439 :
1440 9250 : IF (ASSOCIATED(admm_control)) THEN
1441 568 : DEALLOCATE (admm_control)
1442 : END IF
1443 9250 : END SUBROUTINE admm_control_release
1444 :
1445 : ! **************************************************************************************************
1446 : !> \brief ...
1447 : !> \param expot_control ...
1448 : ! **************************************************************************************************
1449 16 : SUBROUTINE expot_control_create(expot_control)
1450 : TYPE(expot_control_type), POINTER :: expot_control
1451 :
1452 16 : CPASSERT(.NOT. ASSOCIATED(expot_control))
1453 16 : ALLOCATE (expot_control)
1454 : expot_control%read_from_cube = .FALSE.
1455 : expot_control%maxwell_solver = .FALSE.
1456 16 : expot_control%static = .TRUE.
1457 16 : expot_control%scaling_factor = 1.0_dp
1458 :
1459 16 : END SUBROUTINE expot_control_create
1460 :
1461 : ! **************************************************************************************************
1462 : !> \brief ...
1463 : !> \param expot_control ...
1464 : ! **************************************************************************************************
1465 9246 : SUBROUTINE expot_control_release(expot_control)
1466 : TYPE(expot_control_type), POINTER :: expot_control
1467 :
1468 9246 : IF (ASSOCIATED(expot_control)) THEN
1469 16 : DEALLOCATE (expot_control)
1470 : END IF
1471 :
1472 9246 : END SUBROUTINE expot_control_release
1473 :
1474 : ! **************************************************************************************************
1475 : !> \brief ...
1476 : !> \param maxwell_control ...
1477 : ! **************************************************************************************************
1478 0 : SUBROUTINE maxwell_control_create(maxwell_control)
1479 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1480 :
1481 0 : CPASSERT(.NOT. ASSOCIATED(maxwell_control))
1482 0 : ALLOCATE (maxwell_control)
1483 :
1484 0 : END SUBROUTINE maxwell_control_create
1485 :
1486 : ! **************************************************************************************************
1487 : !> \brief ...
1488 : !> \param maxwell_control ...
1489 : ! **************************************************************************************************
1490 9246 : SUBROUTINE maxwell_control_release(maxwell_control)
1491 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1492 :
1493 9246 : IF (ASSOCIATED(maxwell_control)) THEN
1494 0 : DEALLOCATE (maxwell_control)
1495 : END IF
1496 :
1497 9246 : END SUBROUTINE maxwell_control_release
1498 :
1499 : ! **************************************************************************************************
1500 : !> \brief ...
1501 : !> \param fde_control ...
1502 : ! **************************************************************************************************
1503 2 : SUBROUTINE fde_control_create(fde_control)
1504 : TYPE(fde_control_type), POINTER :: fde_control
1505 :
1506 2 : CPASSERT(.NOT. ASSOCIATED(fde_control))
1507 2 : ALLOCATE (fde_control)
1508 :
1509 2 : END SUBROUTINE fde_control_create
1510 :
1511 : ! **************************************************************************************************
1512 : !> \brief ...
1513 : !> \param fde_control ...
1514 : ! **************************************************************************************************
1515 9246 : SUBROUTINE fde_control_release(fde_control)
1516 : TYPE(fde_control_type), POINTER :: fde_control
1517 :
1518 9246 : IF (ASSOCIATED(fde_control)) THEN
1519 2 : DEALLOCATE (fde_control)
1520 : END IF
1521 :
1522 9246 : END SUBROUTINE fde_control_release
1523 :
1524 0 : END MODULE cp_control_types
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