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 : REAL(KIND=dp) :: strength = 0.0_dp
437 : REAL(KIND=dp) :: TARGET = 0.0_dp
438 : REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
439 : INTEGER :: functional_form = 0
440 : INTEGER :: natoms = 0
441 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
442 : REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
443 : INTEGER :: density_type = 0
444 : END TYPE ddapc_restraint_type
445 :
446 : ! **************************************************************************************************
447 : ! \brief some parameters useful for s2_restraints
448 : ! **************************************************************************************************
449 : TYPE s2_restraint_type
450 : REAL(KIND=dp) :: strength = 0.0_dp
451 : REAL(KIND=dp) :: TARGET = 0.0_dp
452 : REAL(KIND=dp) :: s2_order_p = 0.0_dp
453 : INTEGER :: functional_form = 0
454 : END TYPE s2_restraint_type
455 :
456 : ! **************************************************************************************************
457 : ! \brief some parameters useful for auxiliary density matrix method
458 : ! **************************************************************************************************
459 : TYPE admm_block_type
460 : INTEGER, DIMENSION(:), ALLOCATABLE :: list
461 : END TYPE admm_block_type
462 :
463 : TYPE admm_control_type
464 : REAL(KIND=dp) :: eps_filter = 0.0_dp
465 : INTEGER :: admm_type = 0
466 : INTEGER :: purification_method = 0
467 : INTEGER :: method = 0
468 : LOGICAL :: charge_constrain = .FALSE.
469 : INTEGER :: scaling_model = 0
470 : INTEGER :: aux_exch_func = 0
471 : LOGICAL :: aux_exch_func_param = .FALSE.
472 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
473 : TYPE(admm_block_type), DIMENSION(:), &
474 : ALLOCATABLE :: blocks
475 : END TYPE admm_control_type
476 :
477 : ! **************************************************************************************************
478 : ! \brief Parameters for external potential
479 : ! **************************************************************************************************
480 : TYPE expot_control_type
481 : LOGICAL :: read_from_cube = .FALSE.
482 : LOGICAL :: maxwell_solver = .FALSE.
483 : LOGICAL :: static = .FALSE.
484 : REAL(KIND=dp) :: scaling_factor = 0.0_dp
485 : END TYPE expot_control_type
486 :
487 : ! **************************************************************************************************
488 : ! \brief Parameters for frozen-density embedding (FDE)
489 : ! **************************************************************************************************
490 : TYPE fde_control_type
491 : LOGICAL :: freeze_and_thaw = .FALSE.
492 : INTEGER :: max_ft_iter = 50
493 : REAL(KIND=dp) :: eps_ft_density = 1.0e-5_dp
494 : REAL(KIND=dp) :: eps_ft_energy = 1.0e-6_dp
495 : REAL(KIND=dp) :: density_mixing = 1.0_dp
496 : CHARACTER(LEN=default_path_length) :: command = "pymolcas"
497 : CHARACTER(LEN=default_path_length) :: project = "sub"
498 : CHARACTER(LEN=default_path_length) :: workdir = ""
499 : CHARACTER(LEN=default_path_length) :: molcas_input_template = ""
500 : CHARACTER(LEN=default_path_length) :: pot_file = "EMBPOT"
501 : CHARACTER(LEN=default_path_length) :: grid_file = "EMBGRID"
502 : CHARACTER(LEN=default_path_length) :: rho_file = "EMBRHOA"
503 : CHARACTER(LEN=default_path_length) :: result_file = "EMBRES"
504 : END TYPE fde_control_type
505 :
506 : ! **************************************************************************************************
507 : ! \brief Parameters useful for Maxwell equation evaluation of external potential
508 : ! **************************************************************************************************
509 : TYPE maxwell_control_type
510 : LOGICAL :: log_test = .FALSE.
511 : INTEGER :: int_test = 0
512 : REAL(KIND=dp) :: real_test = 0.0_dp
513 : END TYPE maxwell_control_type
514 :
515 : ! **************************************************************************************************
516 : ! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
517 : ! eps_pgf_orb: Cutoff value for the interaction of the primitive
518 : ! Gaussian-type functions (primitive basis functions).
519 : ! **************************************************************************************************
520 : TYPE qs_control_type
521 : INTEGER :: method_id = 0
522 : REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
523 : eps_kg_orb = 0.0_dp, &
524 : eps_pgf_orb = 0.0_dp, &
525 : eps_ppl = 0.0_dp, &
526 : eps_ppnl = 0.0_dp, &
527 : eps_rho_gspace = 0.0_dp, &
528 : eps_rho_rspace = 0.0_dp, &
529 : eps_filter_matrix = 0.0_dp, &
530 : eps_gvg_rspace = 0.0_dp, &
531 : progression_factor = 0.0_dp, &
532 : relative_cutoff = 0.0_dp
533 : LOGICAL :: do_almo_scf = .FALSE.
534 : LOGICAL :: do_ls_scf = .FALSE.
535 : LOGICAL :: do_kg = .FALSE.
536 : LOGICAL :: commensurate_mgrids = .FALSE.
537 : LOGICAL :: realspace_mgrids = .FALSE.
538 : LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
539 : LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
540 : LOGICAL :: lri_optbas = .FALSE.
541 : LOGICAL :: ofgpw = .FALSE.
542 : LOGICAL :: dftb = .FALSE.
543 : LOGICAL :: xtb = .FALSE.
544 : LOGICAL :: semi_empirical = .FALSE.
545 : LOGICAL :: mulliken_restraint = .FALSE.
546 : LOGICAL :: ddapc_restraint = .FALSE.
547 : LOGICAL :: ddapc_restraint_is_spin = .FALSE.
548 : LOGICAL :: ddapc_explicit_potential = .FALSE.
549 : LOGICAL :: cdft = .FALSE.
550 : LOGICAL :: et_coupling_calc = .FALSE.
551 : LOGICAL :: s2_restraint = .FALSE.
552 : INTEGER :: do_ppl_method = 0
553 : INTEGER :: wf_interpolation_method_nr = 0
554 : INTEGER :: wf_extrapolation_order = 0
555 : INTEGER :: periodicity = 0
556 : REAL(KIND=dp) :: pairlist_radius = 0.0_dp
557 : REAL(KIND=dp) :: cutoff = 0.0_dp
558 : REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
559 : TYPE(mulliken_restraint_type), &
560 : POINTER :: mulliken_restraint_control => NULL()
561 : TYPE(ddapc_restraint_type), &
562 : DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
563 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
564 : TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
565 : TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
566 : TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
567 : TYPE(semi_empirical_control_type), &
568 : POINTER :: se_control => NULL()
569 : TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
570 : TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
571 : LOGICAL :: skip_load_balance_distributed = .FALSE.
572 : ! Types of subsystems for embedding
573 : LOGICAL :: ref_embed_subsys = .FALSE.
574 : LOGICAL :: cluster_embed_subsys = .FALSE.
575 : LOGICAL :: high_level_embed_subsys = .FALSE.
576 : LOGICAL :: dfet_embedded = .FALSE.
577 : LOGICAL :: dmfet_embedded = .FALSE.
578 : END TYPE qs_control_type
579 :
580 : ! **************************************************************************************************
581 : ! \brief Control parameters for the SCCS models
582 : ! **************************************************************************************************
583 : TYPE sccs_control_type
584 : LOGICAL :: sccs_activated = .FALSE., &
585 : saa_activated = .FALSE., &
586 : core_fill = .FALSE., &
587 : core_fill_printed = .FALSE.
588 : INTEGER :: derivative_method = 0, &
589 : max_iter = 0, &
590 : method_id = 0
591 : REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
592 : beta = 0.0_dp, &
593 : beta_solvent = 0.0_dp, &
594 : delta_rho = 0.0_dp, &
595 : eps_sccs = 0.0_dp, &
596 : eps_scf = 0.0_dp, &
597 : epsilon_solvent = 0.0_dp, &
598 : gamma_solvent = 0.0_dp, &
599 : mixing = 0.0_dp, &
600 : rho_zero = 0.0_dp, &
601 : rho_max = 0.0_dp, &
602 : rho_min = 0.0_dp, &
603 : f0 = 0.0_dp, &
604 : delta_eta = 0.0_dp, &
605 : alpha_zeta = 0.0_dp, &
606 : delta_zeta = 0.0_dp, &
607 : R_solv = 0.0_dp, &
608 : core_fill_spread = 0.0_dp
609 : ! Per-kind overrides of the core fill spread (kind label, spread in bohr)
610 : CHARACTER(LEN=default_string_length), DIMENSION(:), &
611 : ALLOCATABLE :: core_fill_kind_label
612 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: core_fill_kind_spread
613 : END TYPE sccs_control_type
614 :
615 : ! **************************************************************************************************
616 : ! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
617 : ! \par ATTRIBUTES
618 : ! \par NOTES
619 : ! **************************************************************************************************
620 : TYPE stda_control_type
621 : LOGICAL :: do_ewald = .FALSE.
622 : LOGICAL :: do_exchange = .FALSE.
623 : REAL(KIND=dp) :: hfx_fraction = 0.0_dp
624 : REAL(KIND=dp) :: eps_td_filter = 0.0_dp
625 : REAL(KIND=dp) :: mn_alpha = 0.0_dp
626 : REAL(KIND=dp) :: mn_beta = 0.0_dp
627 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
628 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
629 : END TYPE stda_control_type
630 :
631 : ! **************************************************************************************************
632 : ! \brief Control parameters for smeared occupation
633 : ! \par ATTRIBUTES
634 : ! \par NOTES
635 : ! **************************************************************************************************
636 : TYPE smeared_type
637 : REAL(KIND=dp), DIMENSION(:), POINTER :: fermia => NULL()
638 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: fermib => NULL()
639 : END TYPE smeared_type
640 :
641 : ! **************************************************************************************************
642 : ! \brief Control parameters for the planar averaged Hartree potential
643 : ! **************************************************************************************************
644 : TYPE paep_control_type
645 : INTEGER :: surf_normal = 0
646 : END TYPE paep_control_type
647 :
648 : ! **************************************************************************************************
649 : ! \brief Control parameters for the planar counter charge density
650 : ! **************************************************************************************************
651 : TYPE pcc_control_type
652 : INTEGER :: surf_normal = 0
653 : REAL(KIND=dp) :: dist_edge = 0.0_dp, &
654 : gau_a = 0.0_dp, &
655 : gau_c = 0.0_dp, &
656 : charge = 0.0_dp
657 : END TYPE pcc_control_type
658 :
659 : ! **************************************************************************************************
660 : ! \brief Control parameters for a Time-Dependent DFT calculation.
661 : ! **************************************************************************************************
662 : TYPE tddfpt2_control_type
663 : !> compute TDDFPT excitation energies and oscillator strengths
664 : LOGICAL :: enabled = .FALSE.
665 : !> number of excited states to converge
666 : INTEGER :: nstates = 0
667 : !> maximal number of iterations to be performed
668 : INTEGER :: niters = 0
669 : !> maximal number of Krylov space vectors
670 : INTEGER :: nkvs = 0
671 : !> number of unoccupied (virtual) molecular orbitals to consider
672 : INTEGER :: nlumo = 0
673 : !> minimal number of MPI processes to be used per excited state
674 : INTEGER :: nprocs = 0
675 : !> type of kernel function/approximation to use
676 : INTEGER :: kernel = 0
677 : !> type of spin excitations to compute
678 : INTEGER :: spinflip = 0
679 : !> for full kernel, do we have HFX/ADMM
680 : LOGICAL :: do_hfx = .FALSE.
681 : LOGICAL :: do_admm = .FALSE.
682 : !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
683 : LOGICAL :: do_hfxsr = .FALSE.
684 : LOGICAL :: hfxsr_re_int = .TRUE.
685 : INTEGER :: hfxsr_primbas = 0
686 : LOGICAL :: do_hfxlr = .FALSE.
687 : REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
688 : LOGICAL :: do_exck = .FALSE.
689 : !> options used in sTDA calculation (Kernel)
690 : TYPE(stda_control_type) :: stda_control = stda_control_type()
691 : !> algorithm to correct orbital energies
692 : INTEGER :: oe_corr = 0
693 : !> eigenvalue shifts
694 : REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
695 : !> active orbitals
696 : INTEGER, DIMENSION(2) :: nactive = -1
697 : !> target accuracy
698 : REAL(kind=dp) :: conv = 0.0_dp
699 : !> the smallest excitation amplitude to print
700 : REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
701 : !> threshold which controls when two wave functions considered to be orthogonal:
702 : !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
703 : REAL(kind=dp) :: orthogonal_eps = 0.0_dp
704 : !> read guess wave functions from restart file if exists
705 : LOGICAL :: is_restart = .FALSE.
706 : !> compute triplet excited states using spin-unpolarised molecular orbitals
707 : LOGICAL :: rks_triplets = .FALSE.
708 : !> local resolution of identity for Coulomb contribution
709 : LOGICAL :: do_lrigpw = .FALSE.
710 : !> smeared occupation
711 : LOGICAL :: do_smearing = .FALSE.
712 : !> dynamical correlation
713 : LOGICAL :: do_bse = .FALSE.
714 : LOGICAL :: do_bse_w_only = .FALSE.
715 : LOGICAL :: do_bse_gw_only = .FALSE.
716 : ! automatic generation of auxiliary basis for LRI-TDDFT
717 : INTEGER :: auto_basis_p_lri_aux = 1
718 : !> use symmetric definition of ADMM Kernel correction
719 : LOGICAL :: admm_symm = .FALSE.
720 : !> Use/Ignore possible ADMM Kernel XC correction
721 : LOGICAL :: admm_xc_correction = .FALSE.
722 : ! Compute exciton descriptors
723 : LOGICAL :: do_exciton_descriptors = .FALSE.
724 : LOGICAL :: do_directional_exciton_descriptors = .FALSE.
725 : LOGICAL :: do_directional_exciton_crosscorrelation = .FALSE.
726 : !
727 : ! DIPOLE_MOMENTS subsection
728 : !
729 : ! form of the dipole operator used to compute oscillator strengths
730 : INTEGER :: dipole_form = 0
731 : !> type of the reference point used for calculation of electrostatic dipole moments
732 : INTEGER :: dipole_reference = 0
733 : !> user-defined reference point
734 : REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
735 : !
736 : ! SOC subsection
737 : LOGICAL :: do_soc = .FALSE.
738 : !
739 : ! MGRID subsection
740 : !
741 : !> number of plain-wave grids
742 : INTEGER :: mgrid_ngrids = 0
743 : !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
744 : LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
745 : !> signals that MGRID section has been explicitly given. Other mgrid_* variables
746 : !> are not initialised when it is equal to .FALSE. as in this case the default
747 : !> set of plain-wave grids will be used
748 : LOGICAL :: mgrid_is_explicit = .FALSE.
749 : !> same as qs_control%realspace_mgrids
750 : LOGICAL :: mgrid_realspace_mgrids = .FALSE.
751 : !> do not perform load balancing
752 : LOGICAL :: mgrid_skip_load_balance = .FALSE.
753 : !> cutoff value at the finest grid level
754 : REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
755 : !> cutoff at the next grid level will be smaller then the cutoff
756 : !> at the current grid by this number of times
757 : REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
758 : !> cutoff that determines to which grid a particular Gaussian function will be mapped
759 : REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
760 : !> manually provided the list of cutoff values for each grid level
761 : !> (when it is null(), the cutoff values will be assigned automatically)
762 : REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
763 : !> Parameter for smeared occupation TDA
764 : TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => NULL()
765 : END TYPE tddfpt2_control_type
766 :
767 : ! **************************************************************************************************
768 : !> \brief
769 : ! **************************************************************************************************
770 : TYPE rixs_control_type
771 :
772 : LOGICAL :: enabled = .FALSE.
773 : INTEGER :: core_states = 0
774 : INTEGER :: valence_states = 0
775 :
776 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
777 : TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => NULL()
778 :
779 : END TYPE rixs_control_type
780 :
781 : ! **************************************************************************************************
782 : ! \brief Control parameters for a DFT calculation
783 : ! \par History
784 : ! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
785 : ! **************************************************************************************************
786 : TYPE dft_control_type
787 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
788 : TYPE(period_efield_type), POINTER :: period_efield => NULL()
789 : TYPE(qs_control_type), POINTER :: qs_control => NULL()
790 : TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
791 : TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
792 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
793 : TYPE(rixs_control_type), POINTER :: rixs_control => NULL()
794 : TYPE(xas_control_type), POINTER :: xas_control => NULL()
795 : TYPE(expot_control_type), POINTER :: expot_control => NULL()
796 : TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
797 : TYPE(smeagol_control_type), POINTER :: smeagol_control => NULL()
798 : TYPE(paep_control_type), POINTER :: paep_control => NULL()
799 : TYPE(pcc_control_type), POINTER :: pcc_control => NULL()
800 : TYPE(fde_control_type), POINTER :: fde_control => NULL()
801 : TYPE(efield_p_type), POINTER, &
802 : DIMENSION(:) :: efield_fields => NULL()
803 : TYPE(hairy_probes_type), POINTER, &
804 : DIMENSION(:) :: probe => NULL()
805 : INTEGER :: nspins = 0, &
806 : charge = 0, &
807 : multiplicity = 0, &
808 : sic_method_id = 0, &
809 : plus_u_method_id = 0, &
810 : dir_surf_dip = 0, &
811 : nimages = 1
812 : INTEGER :: sic_list_id = 0
813 : INTEGER :: auto_basis_ri_aux = 1, &
814 : auto_basis_aux_fit = 1, &
815 : auto_basis_lri_aux = 1, &
816 : auto_basis_p_lri_aux = 1, &
817 : auto_basis_ri_hxc = 1, &
818 : auto_basis_ri_xas = 1, &
819 : auto_basis_ri_hfx = 1, &
820 : localize_each = 1, &
821 : mtlr_ikind = 1, &
822 : mtlr_initialization_mode = mtlr_initialization_unresolved, &
823 : max_mtlr_iter = 10
824 : REAL(KIND=dp) :: eps_u_j_loop = 0.01_dp, &
825 : relax_multiplicity = 0.0_dp, &
826 : sic_scaling_a = 0.0_dp, &
827 : sic_scaling_b = 0.0_dp, &
828 : pos_dir_surf_dip = 0.0_dp, &
829 : perturbation_strength = 0.0_dp, &
830 : trq(2) = 0.0_dp, &
831 : vhxc(2) = 0.0_dp
832 : LOGICAL :: do_xas_calculation = .FALSE., &
833 : do_xas_tdp_calculation = .FALSE., &
834 : drho_by_collocation = .FALSE., &
835 : use_kinetic_energy_density = .FALSE., &
836 : restricted = .FALSE., &
837 : roks = .FALSE., &
838 : uks = .FALSE., &
839 : lsd = .FALSE., &
840 : dft_plus_u = .FALSE., &
841 : mtlr_u_j = .FALSE., &
842 : mtlr_reference_scf = .FALSE., &
843 : mtlr_reference_scf_explicit = .FALSE., &
844 : apply_efield = .FALSE., &
845 : apply_efield_field = .FALSE., &
846 : apply_vector_potential = .FALSE., &
847 : apply_period_efield = .FALSE., &
848 : apply_external_potential = .FALSE., &
849 : eval_external_potential = .FALSE., &
850 : do_admm = .FALSE., &
851 : do_admm_dm = .FALSE., &
852 : do_admm_mo = .FALSE., &
853 : smear = .FALSE., &
854 : low_spin_roks = .FALSE., &
855 : apply_external_density = .FALSE., &
856 : read_external_density = .FALSE., &
857 : apply_external_vxc = .FALSE., &
858 : read_external_vxc = .FALSE., &
859 : correct_surf_dip = .FALSE., &
860 : surf_dip_correct_switch = .FALSE., &
861 : switch_surf_dip = .FALSE., &
862 : correct_el_density_dip = .FALSE., &
863 : do_sccs = .FALSE., &
864 : apply_embed_pot = .FALSE., &
865 : apply_dmfet_pot = .FALSE., &
866 : hairy_probes = .FALSE., &
867 : do_paep = .FALSE., &
868 : do_pcc = .FALSE., &
869 : do_fde = .FALSE., &
870 : ! If true, then no other XC functionals are allowed
871 : use_gauxc = .FALSE., &
872 : mtlr_dft_with_perturbation = .FALSE.
873 : END TYPE dft_control_type
874 :
875 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
876 :
877 : ! Public data types
878 :
879 : PUBLIC :: dft_control_type, &
880 : qs_control_type, &
881 : gapw_control_type, &
882 : tddfpt2_control_type, &
883 : rixs_control_type, &
884 : proj_mo_type, &
885 : efield_type, &
886 : mulliken_restraint_type, &
887 : ddapc_restraint_type, &
888 : dftb_control_type, &
889 : xtb_control_type, &
890 : xtb_reference_cli_type, &
891 : semi_empirical_control_type, &
892 : s2_restraint_type, &
893 : admm_control_type, &
894 : maxwell_control_type, &
895 : expot_control_type, &
896 : rtp_control_type, &
897 : sccs_control_type, &
898 : stda_control_type, &
899 : smeared_type, &
900 : hairy_probes_type, &
901 : paep_control_type, &
902 : pcc_control_type, &
903 : fde_control_type
904 :
905 : ! Public subroutines
906 :
907 : PUBLIC :: dft_control_release, &
908 : dft_control_create, &
909 : admm_control_create, &
910 : admm_control_release, &
911 : maxwell_control_create, &
912 : expot_control_create, &
913 : ddapc_control_create, &
914 : rixs_control_create, &
915 : rixs_control_release, &
916 : fde_control_create, &
917 : fde_control_release
918 :
919 : CONTAINS
920 :
921 : ! **************************************************************************************************
922 : !> \brief create the mulliken_restraint_type
923 : !> \param mulliken_restraint_control ...
924 : !> \par History
925 : !> 02.2005 created [Joost VandeVondele]
926 : ! **************************************************************************************************
927 9324 : SUBROUTINE mulliken_control_create(mulliken_restraint_control)
928 : TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
929 :
930 9324 : mulliken_restraint_control%strength = 0.1_dp
931 9324 : mulliken_restraint_control%target = 1.0_dp
932 : mulliken_restraint_control%natoms = 0
933 : NULLIFY (mulliken_restraint_control%atoms)
934 9324 : END SUBROUTINE mulliken_control_create
935 :
936 : ! **************************************************************************************************
937 : !> \brief release the mulliken_restraint_type
938 : !> \param mulliken_restraint_control ...
939 : !> \par History
940 : !> 02.2005 created [Joost VandeVondele]
941 : ! **************************************************************************************************
942 9324 : SUBROUTINE mulliken_control_release(mulliken_restraint_control)
943 : TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
944 :
945 9324 : IF (ASSOCIATED(mulliken_restraint_control%atoms)) THEN
946 2 : DEALLOCATE (mulliken_restraint_control%atoms)
947 : END IF
948 9324 : mulliken_restraint_control%strength = 0.0_dp
949 9324 : mulliken_restraint_control%target = 0.0_dp
950 9324 : mulliken_restraint_control%natoms = 0
951 9324 : END SUBROUTINE mulliken_control_release
952 :
953 : ! **************************************************************************************************
954 : !> \brief create the ddapc_restraint_type
955 : !> \param ddapc_restraint_control ...
956 : !> \par History
957 : !> 02.2006 created [Joost VandeVondele]
958 : ! **************************************************************************************************
959 18 : SUBROUTINE ddapc_control_create(ddapc_restraint_control)
960 : TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
961 :
962 : ddapc_restraint_control%density_type = do_full_density
963 18 : ddapc_restraint_control%strength = 0.1_dp
964 : ddapc_restraint_control%ddapc_order_p = 0.0_dp
965 18 : ddapc_restraint_control%functional_form = -1
966 18 : ddapc_restraint_control%target = 1.0_dp
967 : ddapc_restraint_control%natoms = 0
968 : NULLIFY (ddapc_restraint_control%atoms)
969 : NULLIFY (ddapc_restraint_control%coeff)
970 :
971 18 : END SUBROUTINE ddapc_control_create
972 :
973 : ! **************************************************************************************************
974 : !> \brief release the ddapc_restraint_type
975 : !> \param ddapc_restraint_control ...
976 : !> \par History
977 : !> 02.2006 created [Joost VandeVondele]
978 : ! **************************************************************************************************
979 18 : SUBROUTINE ddapc_control_release(ddapc_restraint_control)
980 : TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
981 :
982 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) THEN
983 18 : DEALLOCATE (ddapc_restraint_control%atoms)
984 : END IF
985 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) THEN
986 18 : DEALLOCATE (ddapc_restraint_control%coeff)
987 : END IF
988 18 : ddapc_restraint_control%strength = 0.0_dp
989 18 : ddapc_restraint_control%target = 0.0_dp
990 18 : ddapc_restraint_control%natoms = 0
991 18 : END SUBROUTINE ddapc_control_release
992 :
993 : ! **************************************************************************************************
994 : !> \brief create the s2_restraint_type
995 : !> \param s2_restraint_control ...
996 : !> \par History
997 : !> 03.2006 created [Joost VandeVondele]
998 : ! **************************************************************************************************
999 9324 : SUBROUTINE s2_control_create(s2_restraint_control)
1000 : TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
1001 :
1002 9324 : s2_restraint_control%strength = 0.1_dp
1003 : s2_restraint_control%s2_order_p = 0.0_dp
1004 9324 : s2_restraint_control%functional_form = -1
1005 9324 : s2_restraint_control%target = 1.0_dp
1006 9324 : END SUBROUTINE s2_control_create
1007 :
1008 : ! **************************************************************************************************
1009 : !> \brief release the s2_restraint_type
1010 : !> \param s2_restraint_control ...
1011 : !> \par History
1012 : !> 03.2006 created [Joost VandeVondele]
1013 : ! **************************************************************************************************
1014 9324 : SUBROUTINE s2_control_release(s2_restraint_control)
1015 : TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
1016 :
1017 9324 : s2_restraint_control%strength = 0.0_dp
1018 9324 : s2_restraint_control%target = 0.0_dp
1019 9324 : END SUBROUTINE s2_control_release
1020 :
1021 : ! **************************************************************************************************
1022 : !> \brief allocates and perform a very basic initialization
1023 : !> \param dft_control the object to create
1024 : !> \par History
1025 : !> 02.2003 created [fawzi]
1026 : !> \author fawzi
1027 : ! **************************************************************************************************
1028 55944 : SUBROUTINE dft_control_create(dft_control)
1029 : TYPE(dft_control_type), INTENT(OUT) :: dft_control
1030 :
1031 : NULLIFY (dft_control%xas_control)
1032 : NULLIFY (dft_control%qs_control)
1033 : NULLIFY (dft_control%tddfpt2_control)
1034 : NULLIFY (dft_control%rixs_control)
1035 : NULLIFY (dft_control%efield_fields)
1036 : NULLIFY (dft_control%period_efield)
1037 : NULLIFY (dft_control%admm_control)
1038 : NULLIFY (dft_control%expot_control)
1039 : NULLIFY (dft_control%maxwell_control)
1040 : NULLIFY (dft_control%smeagol_control)
1041 : NULLIFY (dft_control%rtp_control)
1042 : NULLIFY (dft_control%sccs_control)
1043 : NULLIFY (dft_control%probe)
1044 : NULLIFY (dft_control%paep_control)
1045 : NULLIFY (dft_control%pcc_control)
1046 : NULLIFY (dft_control%fde_control)
1047 : dft_control%do_sccs = .FALSE.
1048 : dft_control%apply_embed_pot = .FALSE.
1049 : dft_control%apply_dmfet_pot = .FALSE.
1050 : dft_control%hairy_probes = .FALSE.
1051 : dft_control%do_pcc = .FALSE.
1052 : dft_control%do_paep = .FALSE.
1053 9324 : CALL qs_control_create(dft_control%qs_control)
1054 9324 : CALL tddfpt2_control_create(dft_control%tddfpt2_control)
1055 9324 : CALL rixs_control_create(dft_control%rixs_control)
1056 9324 : CALL smeagol_control_create(dft_control%smeagol_control)
1057 9324 : END SUBROUTINE dft_control_create
1058 :
1059 : ! **************************************************************************************************
1060 : !> \brief ...
1061 : !> \param dft_control ...
1062 : !> \par History
1063 : !> 02.2003 created [fawzi]
1064 : !> \author fawzi
1065 : ! **************************************************************************************************
1066 9324 : SUBROUTINE dft_control_release(dft_control)
1067 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1068 :
1069 : INTEGER :: i
1070 :
1071 9324 : CALL qs_control_release(dft_control%qs_control)
1072 9324 : CALL tddfpt2_control_release(dft_control%tddfpt2_control)
1073 9324 : CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
1074 9324 : IF (ASSOCIATED(dft_control%xas_control)) THEN
1075 42 : CALL xas_control_release(dft_control%xas_control)
1076 42 : DEALLOCATE (dft_control%xas_control)
1077 : END IF
1078 9324 : CALL admm_control_release(dft_control%admm_control)
1079 9324 : CALL expot_control_release(dft_control%expot_control)
1080 9324 : CALL maxwell_control_release(dft_control%maxwell_control)
1081 9324 : CALL smeagol_control_release(dft_control%smeagol_control)
1082 9324 : CALL efield_fields_release(dft_control%efield_fields)
1083 9324 : IF (ASSOCIATED(dft_control%probe)) THEN
1084 12 : DO i = 1, SIZE(dft_control%probe)
1085 12 : DEALLOCATE (dft_control%probe(i)%atom_ids)
1086 : END DO
1087 4 : DEALLOCATE (dft_control%probe)
1088 : END IF
1089 9324 : IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
1090 9324 : IF (ASSOCIATED(dft_control%period_efield)) THEN
1091 74 : DEALLOCATE (dft_control%period_efield)
1092 : END IF
1093 9324 : IF (ASSOCIATED(dft_control%rtp_control)) THEN
1094 324 : CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
1095 324 : DEALLOCATE (dft_control%rtp_control)
1096 : END IF
1097 9324 : IF (ASSOCIATED(dft_control%pcc_control)) DEALLOCATE (dft_control%pcc_control)
1098 9324 : IF (ASSOCIATED(dft_control%paep_control)) DEALLOCATE (dft_control%paep_control)
1099 9324 : CALL fde_control_release(dft_control%fde_control)
1100 :
1101 9324 : END SUBROUTINE dft_control_release
1102 :
1103 : ! **************************************************************************************************
1104 : !> \brief ...
1105 : !> \param qs_control ...
1106 : ! **************************************************************************************************
1107 9324 : SUBROUTINE qs_control_create(qs_control)
1108 : TYPE(qs_control_type), POINTER :: qs_control
1109 :
1110 9324 : CPASSERT(.NOT. ASSOCIATED(qs_control))
1111 37296 : ALLOCATE (qs_control)
1112 :
1113 : NULLIFY (qs_control%e_cutoff)
1114 : NULLIFY (qs_control%gapw_control)
1115 : NULLIFY (qs_control%mulliken_restraint_control)
1116 : NULLIFY (qs_control%ddapc_restraint_control)
1117 : NULLIFY (qs_control%s2_restraint_control)
1118 : NULLIFY (qs_control%se_control)
1119 : NULLIFY (qs_control%dftb_control)
1120 : NULLIFY (qs_control%xtb_control)
1121 : NULLIFY (qs_control%cdft_control)
1122 : NULLIFY (qs_control%ddapc_restraint_control)
1123 :
1124 9324 : ALLOCATE (qs_control%mulliken_restraint_control)
1125 9324 : CALL mulliken_control_create(qs_control%mulliken_restraint_control)
1126 9324 : ALLOCATE (qs_control%s2_restraint_control)
1127 9324 : CALL s2_control_create(qs_control%s2_restraint_control)
1128 9324 : ALLOCATE (qs_control%gapw_control)
1129 9324 : CALL se_control_create(qs_control%se_control)
1130 9324 : CALL dftb_control_create(qs_control%dftb_control)
1131 9324 : CALL xtb_control_create(qs_control%xtb_control)
1132 27972 : ALLOCATE (qs_control%cdft_control)
1133 9324 : CALL cdft_control_create(qs_control%cdft_control)
1134 9324 : END SUBROUTINE qs_control_create
1135 :
1136 : ! **************************************************************************************************
1137 : !> \brief ...
1138 : !> \param qs_control ...
1139 : ! **************************************************************************************************
1140 9324 : SUBROUTINE qs_control_release(qs_control)
1141 : TYPE(qs_control_type), POINTER :: qs_control
1142 :
1143 : INTEGER :: i
1144 :
1145 9324 : IF (ASSOCIATED(qs_control)) THEN
1146 9324 : CALL mulliken_control_release(qs_control%mulliken_restraint_control)
1147 9324 : DEALLOCATE (qs_control%mulliken_restraint_control)
1148 9324 : CALL s2_control_release(qs_control%s2_restraint_control)
1149 9324 : DEALLOCATE (qs_control%s2_restraint_control)
1150 9324 : CALL se_control_release(qs_control%se_control)
1151 9324 : CALL dftb_control_release(qs_control%dftb_control)
1152 9324 : CALL xtb_control_release(qs_control%xtb_control)
1153 9324 : IF (ASSOCIATED(qs_control%cdft_control)) THEN
1154 9324 : CALL cdft_control_release(qs_control%cdft_control)
1155 9324 : DEALLOCATE (qs_control%cdft_control)
1156 : END IF
1157 :
1158 9324 : IF (ASSOCIATED(qs_control%e_cutoff)) THEN
1159 9324 : DEALLOCATE (qs_control%e_cutoff)
1160 : END IF
1161 9324 : IF (ASSOCIATED(qs_control%gapw_control)) THEN
1162 9324 : IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
1163 288 : DEALLOCATE (qs_control%gapw_control%aw)
1164 : END IF
1165 9324 : DEALLOCATE (qs_control%gapw_control)
1166 : END IF
1167 9324 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
1168 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
1169 32 : CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
1170 : END DO
1171 14 : DEALLOCATE (qs_control%ddapc_restraint_control)
1172 : END IF
1173 9324 : DEALLOCATE (qs_control)
1174 : END IF
1175 9324 : END SUBROUTINE qs_control_release
1176 :
1177 : ! **************************************************************************************************
1178 : !> \brief allocate control options for Time-Dependent Density Functional Theory calculation
1179 : !> \param tddfpt_control an object to create
1180 : !> \par History
1181 : !> * 05.2016 created [Sergey Chulkov]
1182 : ! **************************************************************************************************
1183 37328 : SUBROUTINE tddfpt2_control_create(tddfpt_control)
1184 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1185 :
1186 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
1187 :
1188 : INTEGER :: handle
1189 :
1190 18664 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
1191 18664 : CALL timeset(routineN, handle)
1192 :
1193 74656 : ALLOCATE (tddfpt_control)
1194 : tddfpt_control%do_soc = .FALSE.
1195 :
1196 18664 : CALL timestop(handle)
1197 18664 : END SUBROUTINE tddfpt2_control_create
1198 :
1199 : ! **************************************************************************************************
1200 : !> \brief release memory allocated for TDDFT control options
1201 : !> \param tddfpt_control an object to release
1202 : !> \par History
1203 : !> * 05.2016 created [Sergey Chulkov]
1204 : ! **************************************************************************************************
1205 18664 : SUBROUTINE tddfpt2_control_release(tddfpt_control)
1206 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1207 :
1208 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'
1209 :
1210 : INTEGER :: handle
1211 :
1212 18664 : CALL timeset(routineN, handle)
1213 :
1214 18664 : IF (ASSOCIATED(tddfpt_control)) THEN
1215 18664 : DEALLOCATE (tddfpt_control)
1216 : END IF
1217 :
1218 18664 : CALL timestop(handle)
1219 18664 : END SUBROUTINE tddfpt2_control_release
1220 :
1221 : ! **************************************************************************************************
1222 : !> \brief Creates and initializes the rixs_control_type
1223 : !> \param rixs_control the type to initialize
1224 : ! **************************************************************************************************
1225 9340 : SUBROUTINE rixs_control_create(rixs_control)
1226 : TYPE(rixs_control_type), POINTER :: rixs_control
1227 :
1228 9340 : CPASSERT(.NOT. ASSOCIATED(rixs_control))
1229 9340 : ALLOCATE (rixs_control)
1230 :
1231 : NULLIFY (rixs_control%tddfpt2_control)
1232 9340 : CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1233 9340 : NULLIFY (rixs_control%xas_tdp_control)
1234 9340 : CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1235 :
1236 9340 : END SUBROUTINE rixs_control_create
1237 :
1238 : ! **************************************************************************************************
1239 : !> \brief Releases the rixs_control_type
1240 : !> \param rixs_control ...
1241 : ! **************************************************************************************************
1242 9340 : SUBROUTINE rixs_control_release(rixs_control)
1243 : TYPE(rixs_control_type), POINTER :: rixs_control
1244 :
1245 9340 : IF (ASSOCIATED(rixs_control)) THEN
1246 9340 : CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1247 9340 : CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1248 :
1249 9340 : DEALLOCATE (rixs_control)
1250 : END IF
1251 :
1252 9340 : END SUBROUTINE rixs_control_release
1253 :
1254 : ! **************************************************************************************************
1255 : !> \brief ...
1256 : !> \param proj_mo_list ...
1257 : ! **************************************************************************************************
1258 324 : SUBROUTINE proj_mo_list_release(proj_mo_list)
1259 : TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1260 :
1261 : INTEGER :: i, mo_ref_nbr
1262 :
1263 324 : IF (ASSOCIATED(proj_mo_list)) THEN
1264 50 : DO i = 1, SIZE(proj_mo_list)
1265 50 : IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1266 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) THEN
1267 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1268 : END IF
1269 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1270 192 : DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1271 192 : CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1272 : END DO
1273 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1274 : END IF
1275 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) THEN
1276 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1277 : END IF
1278 46 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) THEN
1279 46 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1280 : END IF
1281 46 : DEALLOCATE (proj_mo_list(i)%proj_mo)
1282 : END IF
1283 : END DO
1284 4 : DEALLOCATE (proj_mo_list)
1285 : END IF
1286 324 : END SUBROUTINE proj_mo_list_release
1287 :
1288 : ! **************************************************************************************************
1289 : !> \brief ...
1290 : !> \param efield_fields ...
1291 : ! **************************************************************************************************
1292 9324 : SUBROUTINE efield_fields_release(efield_fields)
1293 : TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1294 :
1295 : INTEGER :: i
1296 :
1297 9324 : IF (ASSOCIATED(efield_fields)) THEN
1298 688 : DO i = 1, SIZE(efield_fields)
1299 688 : IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1300 344 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1301 14 : DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1302 : END IF
1303 344 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1304 330 : DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1305 : END IF
1306 344 : IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) THEN
1307 344 : DEALLOCATE (efield_fields(i)%efield%polarisation)
1308 : END IF
1309 344 : DEALLOCATE (efield_fields(i)%efield)
1310 : END IF
1311 : END DO
1312 344 : DEALLOCATE (efield_fields)
1313 : END IF
1314 9324 : END SUBROUTINE efield_fields_release
1315 :
1316 : ! **************************************************************************************************
1317 : !> \brief ...
1318 : !> \param dftb_control ...
1319 : ! **************************************************************************************************
1320 9324 : SUBROUTINE dftb_control_create(dftb_control)
1321 : TYPE(dftb_control_type), POINTER :: dftb_control
1322 :
1323 9324 : CPASSERT(.NOT. ASSOCIATED(dftb_control))
1324 93240 : ALLOCATE (dftb_control)
1325 :
1326 : NULLIFY (dftb_control%sk_pair_list)
1327 9324 : END SUBROUTINE dftb_control_create
1328 :
1329 : ! **************************************************************************************************
1330 : !> \brief ...
1331 : !> \param dftb_control ...
1332 : ! **************************************************************************************************
1333 9324 : SUBROUTINE dftb_control_release(dftb_control)
1334 : TYPE(dftb_control_type), POINTER :: dftb_control
1335 :
1336 9324 : IF (ASSOCIATED(dftb_control)) THEN
1337 9324 : IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1338 298 : DEALLOCATE (dftb_control%sk_pair_list)
1339 : END IF
1340 9324 : DEALLOCATE (dftb_control)
1341 : END IF
1342 9324 : END SUBROUTINE dftb_control_release
1343 :
1344 : ! **************************************************************************************************
1345 : !> \brief ...
1346 : !> \param xtb_control ...
1347 : ! **************************************************************************************************
1348 9324 : SUBROUTINE xtb_control_create(xtb_control)
1349 : TYPE(xtb_control_type), POINTER :: xtb_control
1350 :
1351 9324 : CPASSERT(.NOT. ASSOCIATED(xtb_control))
1352 65268 : ALLOCATE (xtb_control)
1353 :
1354 : NULLIFY (xtb_control%kab_param)
1355 : NULLIFY (xtb_control%kab_vals)
1356 : NULLIFY (xtb_control%kab_types)
1357 : NULLIFY (xtb_control%nonbonded)
1358 : NULLIFY (xtb_control%rcpair)
1359 : NULLIFY (xtb_control%spinpol_type)
1360 : NULLIFY (xtb_control%spinpol_vals)
1361 :
1362 9324 : END SUBROUTINE xtb_control_create
1363 :
1364 : ! **************************************************************************************************
1365 : !> \brief ...
1366 : !> \param xtb_control ...
1367 : ! **************************************************************************************************
1368 9324 : SUBROUTINE xtb_control_release(xtb_control)
1369 : TYPE(xtb_control_type), POINTER :: xtb_control
1370 :
1371 9324 : IF (ASSOCIATED(xtb_control)) THEN
1372 9324 : IF (ASSOCIATED(xtb_control%kab_param)) THEN
1373 2 : DEALLOCATE (xtb_control%kab_param)
1374 : END IF
1375 9324 : IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1376 2 : DEALLOCATE (xtb_control%kab_vals)
1377 : END IF
1378 9324 : IF (ASSOCIATED(xtb_control%kab_types)) THEN
1379 2 : DEALLOCATE (xtb_control%kab_types)
1380 : END IF
1381 9324 : IF (ASSOCIATED(xtb_control%rcpair)) THEN
1382 1034 : DEALLOCATE (xtb_control%rcpair)
1383 : END IF
1384 9324 : IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1385 6 : CALL pair_potential_p_release(xtb_control%nonbonded)
1386 : END IF
1387 9324 : IF (ASSOCIATED(xtb_control%spinpol_type)) THEN
1388 2 : DEALLOCATE (xtb_control%spinpol_type)
1389 : END IF
1390 9324 : IF (ASSOCIATED(xtb_control%spinpol_vals)) THEN
1391 2 : DEALLOCATE (xtb_control%spinpol_vals)
1392 : END IF
1393 9324 : DEALLOCATE (xtb_control)
1394 : END IF
1395 9324 : END SUBROUTINE xtb_control_release
1396 :
1397 : ! **************************************************************************************************
1398 : !> \brief ...
1399 : !> \param se_control ...
1400 : ! **************************************************************************************************
1401 9324 : SUBROUTINE se_control_create(se_control)
1402 : TYPE(semi_empirical_control_type), POINTER :: se_control
1403 :
1404 9324 : CPASSERT(.NOT. ASSOCIATED(se_control))
1405 46620 : ALLOCATE (se_control)
1406 9324 : END SUBROUTINE se_control_create
1407 :
1408 : ! **************************************************************************************************
1409 : !> \brief ...
1410 : !> \param se_control ...
1411 : ! **************************************************************************************************
1412 9324 : SUBROUTINE se_control_release(se_control)
1413 : TYPE(semi_empirical_control_type), POINTER :: se_control
1414 :
1415 9324 : IF (ASSOCIATED(se_control)) THEN
1416 9324 : DEALLOCATE (se_control)
1417 : END IF
1418 9324 : END SUBROUTINE se_control_release
1419 :
1420 : ! **************************************************************************************************
1421 : !> \brief ...
1422 : !> \param admm_control ...
1423 : ! **************************************************************************************************
1424 532 : SUBROUTINE admm_control_create(admm_control)
1425 : TYPE(admm_control_type), POINTER :: admm_control
1426 :
1427 532 : CPASSERT(.NOT. ASSOCIATED(admm_control))
1428 2660 : ALLOCATE (admm_control)
1429 :
1430 532 : END SUBROUTINE admm_control_create
1431 :
1432 : ! **************************************************************************************************
1433 : !> \brief ...
1434 : !> \param admm_control ...
1435 : ! **************************************************************************************************
1436 9328 : SUBROUTINE admm_control_release(admm_control)
1437 : TYPE(admm_control_type), POINTER :: admm_control
1438 :
1439 9328 : IF (ASSOCIATED(admm_control)) THEN
1440 572 : DEALLOCATE (admm_control)
1441 : END IF
1442 9328 : END SUBROUTINE admm_control_release
1443 :
1444 : ! **************************************************************************************************
1445 : !> \brief ...
1446 : !> \param expot_control ...
1447 : ! **************************************************************************************************
1448 16 : SUBROUTINE expot_control_create(expot_control)
1449 : TYPE(expot_control_type), POINTER :: expot_control
1450 :
1451 16 : CPASSERT(.NOT. ASSOCIATED(expot_control))
1452 16 : ALLOCATE (expot_control)
1453 : expot_control%read_from_cube = .FALSE.
1454 : expot_control%maxwell_solver = .FALSE.
1455 16 : expot_control%static = .TRUE.
1456 16 : expot_control%scaling_factor = 1.0_dp
1457 :
1458 16 : END SUBROUTINE expot_control_create
1459 :
1460 : ! **************************************************************************************************
1461 : !> \brief ...
1462 : !> \param expot_control ...
1463 : ! **************************************************************************************************
1464 9324 : SUBROUTINE expot_control_release(expot_control)
1465 : TYPE(expot_control_type), POINTER :: expot_control
1466 :
1467 9324 : IF (ASSOCIATED(expot_control)) THEN
1468 16 : DEALLOCATE (expot_control)
1469 : END IF
1470 :
1471 9324 : END SUBROUTINE expot_control_release
1472 :
1473 : ! **************************************************************************************************
1474 : !> \brief ...
1475 : !> \param maxwell_control ...
1476 : ! **************************************************************************************************
1477 0 : SUBROUTINE maxwell_control_create(maxwell_control)
1478 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1479 :
1480 0 : CPASSERT(.NOT. ASSOCIATED(maxwell_control))
1481 0 : ALLOCATE (maxwell_control)
1482 :
1483 0 : END SUBROUTINE maxwell_control_create
1484 :
1485 : ! **************************************************************************************************
1486 : !> \brief ...
1487 : !> \param maxwell_control ...
1488 : ! **************************************************************************************************
1489 9324 : SUBROUTINE maxwell_control_release(maxwell_control)
1490 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1491 :
1492 9324 : IF (ASSOCIATED(maxwell_control)) THEN
1493 0 : DEALLOCATE (maxwell_control)
1494 : END IF
1495 :
1496 9324 : END SUBROUTINE maxwell_control_release
1497 :
1498 : ! **************************************************************************************************
1499 : !> \brief ...
1500 : !> \param fde_control ...
1501 : ! **************************************************************************************************
1502 2 : SUBROUTINE fde_control_create(fde_control)
1503 : TYPE(fde_control_type), POINTER :: fde_control
1504 :
1505 2 : CPASSERT(.NOT. ASSOCIATED(fde_control))
1506 2 : ALLOCATE (fde_control)
1507 :
1508 2 : END SUBROUTINE fde_control_create
1509 :
1510 : ! **************************************************************************************************
1511 : !> \brief ...
1512 : !> \param fde_control ...
1513 : ! **************************************************************************************************
1514 9324 : SUBROUTINE fde_control_release(fde_control)
1515 : TYPE(fde_control_type), POINTER :: fde_control
1516 :
1517 9324 : IF (ASSOCIATED(fde_control)) THEN
1518 2 : DEALLOCATE (fde_control)
1519 : END IF
1520 :
1521 9324 : END SUBROUTINE fde_control_release
1522 :
1523 0 : END MODULE cp_control_types
|
