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: do_full_density,&
17 : rtp_bse_ham_G0W0,&
18 : rtp_method_tddft,&
19 : use_mom_ref_coac
20 : USE kinds, ONLY: default_path_length,&
21 : default_string_length,&
22 : dp
23 : USE pair_potential_types, ONLY: pair_potential_p_release,&
24 : pair_potential_p_type
25 : USE qs_cdft_types, ONLY: cdft_control_create,&
26 : cdft_control_release,&
27 : cdft_control_type
28 : USE smeagol_control_types, ONLY: smeagol_control_create,&
29 : smeagol_control_release,&
30 : smeagol_control_type
31 : USE xas_control, ONLY: xas_control_release,&
32 : xas_control_type
33 : USE xas_tdp_types, ONLY: xas_tdp_control_create,&
34 : xas_tdp_control_release,&
35 : xas_tdp_control_type
36 : #include "./base/base_uses.f90"
37 :
38 : IMPLICIT NONE
39 :
40 : PRIVATE
41 :
42 : !***************************************************************************************************
43 : !\brief Control parameters for hairy-probes DFT
44 : !***************************************************************************************************
45 : TYPE hairy_probes_type
46 : REAL(KIND=dp) :: alpha = 0.0_dp ! solution probes parameter
47 : REAL(KIND=dp) :: mu = 0.0_dp ! chemical potenatial of electrons in reservoir
48 : REAL(KIND=dp) :: T = 0.0_dp ! temperature of electrons in reservoir
49 : REAL(KIND=dp) :: eps_hp = 0.0_dp ! tolerance for accuracy checks on occupation numbers
50 : INTEGER :: natoms = 0, &
51 : last_ao = 0, &
52 : first_ao = 0
53 : INTEGER, DIMENSION(:), POINTER :: atom_ids => NULL() ! atom ids to which the probes are attached
54 : END TYPE hairy_probes_type
55 :
56 : ! **************************************************************************************************
57 : ! \brief Control parameters for pw grids
58 : ! **************************************************************************************************
59 : TYPE pw_grid_option
60 : LOGICAL :: spherical = .FALSE.
61 : LOGICAL :: fullspace = .FALSE.
62 : INTEGER, DIMENSION(2) :: distribution_layout = 0
63 : INTEGER :: blocked = 0
64 : END TYPE pw_grid_option
65 :
66 : ! **************************************************************************************************
67 : ! \brief parameters for EMD/RTP calculations involving MO projections
68 : ! **************************************************************************************************
69 : TYPE proj_mo_type
70 : INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
71 : INTEGER :: ref_mo_spin = 1
72 : INTEGER :: ref_nlumo = 0
73 : LOGICAL :: sum_on_all_ref = .FALSE.
74 : INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
75 : REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
76 : INTEGER :: td_mo_spin = 1
77 : LOGICAL :: sum_on_all_td = .FALSE.
78 : CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
79 : LOGICAL :: propagate_ref = .FALSE.
80 : TYPE(cp_fm_type), DIMENSION(:), &
81 : ALLOCATABLE :: mo_ref
82 : END TYPE proj_mo_type
83 :
84 : TYPE proj_mo_p_type
85 : TYPE(proj_mo_type), POINTER :: proj_mo => NULL()
86 : END TYPE proj_mo_p_type
87 :
88 : ! **************************************************************************************************
89 : ! \brief Control parameters for REAL_TIME_PROPAGATION calculations
90 : ! **************************************************************************************************
91 : TYPE rtp_control_type
92 : LOGICAL :: converged = .FALSE.
93 : REAL(KIND=dp) :: eps_ener = 0.0_dp
94 : INTEGER :: max_iter = 0
95 : INTEGER :: mat_exp = 0
96 : INTEGER :: propagator = 0
97 : LOGICAL :: fixed_ions = .FALSE.
98 : INTEGER :: rtp_method = rtp_method_tddft
99 : INTEGER :: rtbse_ham = rtp_bse_ham_G0W0
100 : INTEGER :: initial_wfn = 0
101 : REAL(dp) :: eps_exp = 0.0_dp
102 : LOGICAL :: initial_step = .FALSE.
103 : LOGICAL :: hfx_redistribute = .FALSE.
104 : INTEGER :: aspc_order = 0
105 : INTEGER :: sc_check_start = 0
106 : LOGICAL :: apply_wfn_mix_init_restart = .FALSE.
107 : LOGICAL :: apply_delta_pulse = .FALSE.
108 : LOGICAL :: apply_delta_pulse_mag = .FALSE.
109 : LOGICAL :: periodic = .FALSE.
110 : LOGICAL :: linear_scaling = .FALSE.
111 : LOGICAL :: write_restart = .FALSE.
112 : INTEGER :: mcweeny_max_iter = 0
113 : INTEGER :: acc_ref = 0
114 : REAL(dp) :: mcweeny_eps = 0.0_dp
115 : INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
116 : REAL(KIND=dp) :: delta_pulse_scale = 0.0_dp
117 : LOGICAL :: velocity_gauge = .FALSE.
118 : REAL(KIND=dp), DIMENSION(3) :: field = 0.0_dp
119 : REAL(KIND=dp), DIMENSION(3) :: vec_pot = 0.0_dp
120 : LOGICAL :: nl_gauge_transform = .FALSE.
121 : LOGICAL :: is_proj_mo = .FALSE.
122 : TYPE(proj_mo_p_type), DIMENSION(:), &
123 : POINTER :: proj_mo_list => NULL()
124 : ! Switch to turn on moments trace saving
125 : LOGICAL :: save_local_moments = .FALSE.
126 : INTEGER :: moment_trace_ref_type = use_mom_ref_coac
127 : REAL(dp), DIMENSION(:), POINTER :: moment_trace_user_ref_point => NULL()
128 : REAL(dp) :: ft_damping = -1.0_dp
129 : REAL(dp) :: ft_t0 = 0.0_dp
130 : ! Index 1 : number of the element, Index 2 : coordinates
131 : ! e.g. if xx and xz elements are to be printed
132 : ! print_pol_elements(1,1) = 1
133 : ! print_pol_elements(1,2) = 1
134 : ! print_pol_elements(2,1) = 1
135 : ! print_pol_elements(2,2) = 3
136 : INTEGER, DIMENSION(:, :), POINTER :: print_pol_elements => NULL()
137 : LOGICAL :: pade_requested = .FALSE.
138 : REAL(dp) :: pade_e_min = 0.0_dp
139 : REAL(dp) :: pade_e_step = 0.02_dp
140 : REAL(dp) :: pade_e_max = 100.0_dp
141 : REAL(dp) :: pade_fit_e_min = 0.0_dp
142 : REAL(dp) :: pade_fit_e_max = 300.0_dp
143 : END TYPE rtp_control_type
144 :
145 : ! **************************************************************************************************
146 : ! \brief Control parameters for DFTB calculations
147 : ! **************************************************************************************************
148 : TYPE dftb_control_type
149 : LOGICAL :: self_consistent = .FALSE.
150 : LOGICAL :: orthogonal_basis = .FALSE.
151 : LOGICAL :: dispersion = .FALSE.
152 : INTEGER :: dispersion_type = 0
153 : LOGICAL :: dftb3_diagonal = .FALSE.
154 : LOGICAL :: hb_sr_damp = .FALSE.
155 : REAL(KIND=dp) :: hb_sr_para = 0.0_dp
156 : REAL(KIND=dp) :: eps_disp = 0.0_dp
157 : REAL(KIND=dp) :: epscn = 0.0_dp
158 : REAL(KIND=dp) :: exp_pre = 0.0_dp
159 : REAL(KIND=dp) :: scaling = 0.0_dp
160 : REAL(KIND=dp) :: rcdisp = 0.0_dp
161 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
162 : REAL(KIND=dp), DIMENSION(4) :: sd3bj = 0.0_dp
163 : LOGICAL :: do_ewald = .FALSE.
164 : CHARACTER(LEN=default_path_length) :: sk_file_path = ""
165 : CHARACTER(LEN=default_path_length) :: sk_file_list = ""
166 : CHARACTER(LEN=default_string_length), &
167 : DIMENSION(:, :), POINTER :: sk_pair_list => NULL()
168 : CHARACTER(LEN=default_path_length) :: uff_force_field = ""
169 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
170 : END TYPE dftb_control_type
171 :
172 : ! **************************************************************************************************
173 : ! \brief Control parameters for xTB calculations
174 : ! **************************************************************************************************
175 : TYPE xtb_control_type
176 : !
177 : INTEGER :: gfn_type = 1
178 : !
179 : LOGICAL :: do_ewald = .FALSE.
180 : LOGICAL :: do_tblite = .FALSE.
181 : !
182 : INTEGER :: sto_ng = 0
183 : INTEGER :: h_sto_ng = 0
184 : INTEGER :: tblite_method = 0
185 : !
186 : INTEGER :: vdw_type = -1
187 : CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
188 : CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
189 : !
190 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
191 : REAL(KIND=dp) :: epscn = 0.0_dp
192 : REAL(KIND=dp) :: rcdisp = 0.0_dp
193 : REAL(KIND=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
194 : REAL(KIND=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
195 : !
196 : REAL(KIND=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
197 : REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp
198 : REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
199 : REAL(KIND=dp) :: ken = 0.0_dp
200 : REAL(KIND=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
201 : REAL(KIND=dp) :: ben = 0.0_dp
202 : REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
203 : REAL(KIND=dp) :: enscale = 0.0_dp
204 : !
205 : LOGICAL :: xb_interaction = .FALSE.
206 : LOGICAL :: do_nonbonded = .FALSE.
207 : LOGICAL :: coulomb_interaction = .FALSE.
208 : LOGICAL :: coulomb_lr = .FALSE.
209 : LOGICAL :: tb3_interaction = .FALSE.
210 : LOGICAL :: check_atomic_charges = .FALSE.
211 : LOGICAL :: var_dipole = .FALSE.
212 : !
213 : REAL(KIND=dp) :: xb_radius = 0.0_dp
214 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
215 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
216 : !
217 : CHARACTER(LEN=default_string_length), &
218 : DIMENSION(:, :), POINTER :: kab_param => NULL()
219 : INTEGER, DIMENSION(:, :), POINTER :: kab_types => NULL()
220 : INTEGER :: kab_nval = 0
221 : REAL, DIMENSION(:), POINTER :: kab_vals => NULL()
222 : !
223 : TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
224 : REAL(KIND=dp) :: eps_pair = 0.0_dp
225 : REAL(KIND=dp), DIMENSION(:, :), &
226 : POINTER :: rcpair => NULL()
227 : !
228 : ! SRB terms
229 : REAL(KIND=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
230 : REAL(KIND=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
231 : !
232 : ! EN shift in EEQ (molecular=1 or crystaline=2)
233 : INTEGER :: enshift_type = 1
234 : TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
235 : END TYPE xtb_control_type
236 :
237 : ! **************************************************************************************************
238 : ! \brief Control parameters for semi empirical calculations
239 : ! **************************************************************************************************
240 : TYPE semi_empirical_control_type
241 : LOGICAL :: orthogonal_basis = .FALSE.
242 : LOGICAL :: analytical_gradients = .FALSE.
243 : LOGICAL :: force_kdsod_EX = .FALSE.
244 : LOGICAL :: do_ewald = .FALSE., do_ewald_r3 = .FALSE., do_ewald_gks = .FALSE.
245 : INTEGER :: integral_screening = 0, periodic_type = 0
246 : INTEGER :: max_multipole = 0
247 : INTEGER :: ga_ncells = 0
248 : REAL(KIND=dp) :: delta = 0.0_dp
249 : ! Dispersion pair potential
250 : LOGICAL :: dispersion = .FALSE.
251 : REAL(KIND=dp) :: rcdisp = 0.0_dp
252 : REAL(KIND=dp) :: epscn = 0.0_dp
253 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
254 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
255 : ! Parameters controlling the evaluation of the integrals
256 : REAL(KIND=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
257 : REAL(KIND=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
258 : REAL(KIND=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
259 : REAL(KIND=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
260 : END TYPE semi_empirical_control_type
261 :
262 : ! **************************************************************************************************
263 : ! \brief Control parameters for GAPW method within QUICKSTEP ***
264 : ! **************************************************************************************************
265 : TYPE gapw_control_type
266 : INTEGER :: basis_1c = 0
267 : REAL(KIND=dp) :: eps_fit = 0.0_dp, &
268 : eps_iso = 0.0_dp, &
269 : eps_Vrho0 = 0.0_dp, &
270 : eps_svd = 0.0_dp, &
271 : eps_cpc = 0.0_dp
272 : INTEGER :: ladd_rho0 = 0, &
273 : lmax_rho0 = 0, &
274 : lmax_sphere = 0, &
275 : quadrature = 0
276 : LOGICAL :: alpha0_hard_from_input = .FALSE., &
277 : force_paw = .FALSE., &
278 : non_paw_atoms = .FALSE., &
279 : nopaw_as_gpw = .FALSE.
280 : REAL(KIND=dp) :: alpha0_hard = 0.0_dp
281 : REAL(KIND=dp) :: max_rad_local = 0.0_dp
282 : END TYPE gapw_control_type
283 :
284 : ! **************************************************************************************************
285 : ! \brief parameters for calculations involving a time dependent electric field
286 : ! **************************************************************************************************
287 : TYPE efield_type
288 : REAL(KIND=dp) :: actual_time = 0.0_dp
289 : REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation => NULL()
290 : INTEGER :: envelop_id = 0
291 : REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars => NULL()
292 : INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => NULL()
293 : REAL(KIND=dp) :: strength = 0.0_dp
294 : REAL(KIND=dp) :: phase_offset = 0.0_dp
295 : REAL(KIND=dp) :: wavelength = 0.0_dp
296 : REAL(KIND=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
297 : END TYPE efield_type
298 :
299 : TYPE efield_p_type
300 : TYPE(efield_type), POINTER :: efield => NULL()
301 : END TYPE efield_p_type
302 :
303 : ! **************************************************************************************************
304 : ! \brief parameters for calculations involving a time dependent electric field
305 : ! **************************************************************************************************
306 : TYPE period_efield_type
307 : LOGICAL :: displacement_field = .FALSE.
308 : REAL(KIND=dp), DIMENSION(3) :: polarisation = 0.0_dp
309 : REAL(KIND=dp), DIMENSION(3) :: d_filter = 0.0_dp
310 : REAL(KIND=dp) :: strength = 0.0_dp
311 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
312 : INTEGER :: start_frame = 0
313 : INTEGER :: end_frame = -1
314 : END TYPE period_efield_type
315 :
316 : ! **************************************************************************************************
317 : ! \brief some parameters useful for mulliken_restraints
318 : ! **************************************************************************************************
319 : TYPE mulliken_restraint_type
320 : REAL(KIND=dp) :: strength = 0.0_dp
321 : REAL(KIND=dp) :: TARGET = 0.0_dp
322 : INTEGER :: natoms = 0
323 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
324 : END TYPE mulliken_restraint_type
325 :
326 : ! **************************************************************************************************
327 : ! \brief some parameters useful for ddapc_restraints
328 : ! **************************************************************************************************
329 : TYPE ddapc_restraint_type
330 : INTEGER :: ref_count = 0
331 : REAL(KIND=dp) :: strength = 0.0_dp
332 : REAL(KIND=dp) :: TARGET = 0.0_dp
333 : REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
334 : INTEGER :: functional_form = 0
335 : INTEGER :: natoms = 0
336 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
337 : REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
338 : INTEGER :: density_type = 0
339 : END TYPE ddapc_restraint_type
340 :
341 : ! **************************************************************************************************
342 : ! \brief some parameters useful for s2_restraints
343 : ! **************************************************************************************************
344 : TYPE s2_restraint_type
345 : REAL(KIND=dp) :: strength = 0.0_dp
346 : REAL(KIND=dp) :: TARGET = 0.0_dp
347 : REAL(KIND=dp) :: s2_order_p = 0.0_dp
348 : INTEGER :: functional_form = 0
349 : END TYPE s2_restraint_type
350 :
351 : ! **************************************************************************************************
352 : ! \brief some parameters useful for auxiliary density matrix method
353 : ! **************************************************************************************************
354 : TYPE admm_block_type
355 : INTEGER, DIMENSION(:), ALLOCATABLE :: list
356 : END TYPE admm_block_type
357 :
358 : TYPE admm_control_type
359 : REAL(KIND=dp) :: eps_filter = 0.0_dp
360 : INTEGER :: admm_type = 0
361 : INTEGER :: purification_method = 0
362 : INTEGER :: method = 0
363 : LOGICAL :: charge_constrain = .FALSE.
364 : INTEGER :: scaling_model = 0
365 : INTEGER :: aux_exch_func = 0
366 : LOGICAL :: aux_exch_func_param = .FALSE.
367 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
368 : TYPE(admm_block_type), DIMENSION(:), &
369 : ALLOCATABLE :: blocks
370 : END TYPE admm_control_type
371 :
372 : ! **************************************************************************************************
373 : ! \brief Parameters for external potential
374 : ! **************************************************************************************************
375 : TYPE expot_control_type
376 : LOGICAL :: read_from_cube = .FALSE.
377 : LOGICAL :: maxwell_solver = .FALSE.
378 : LOGICAL :: static = .FALSE.
379 : REAL(KIND=dp) :: scaling_factor = 0.0_dp
380 : END TYPE expot_control_type
381 :
382 : ! **************************************************************************************************
383 : ! \brief Parameters useful for Maxwell equation evaluation of external potential
384 : ! **************************************************************************************************
385 : TYPE maxwell_control_type
386 : LOGICAL :: log_test = .FALSE.
387 : INTEGER :: int_test = 0
388 : REAL(KIND=dp) :: real_test = 0.0_dp
389 : END TYPE maxwell_control_type
390 :
391 : ! **************************************************************************************************
392 : ! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
393 : ! eps_pgf_orb: Cutoff value for the interaction of the primitive
394 : ! Gaussian-type functions (primitive basis functions).
395 : ! **************************************************************************************************
396 : TYPE qs_control_type
397 : INTEGER :: method_id = 0
398 : REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
399 : eps_kg_orb = 0.0_dp, &
400 : eps_pgf_orb = 0.0_dp, &
401 : eps_ppl = 0.0_dp, &
402 : eps_ppnl = 0.0_dp, &
403 : eps_rho_gspace = 0.0_dp, &
404 : eps_rho_rspace = 0.0_dp, &
405 : eps_filter_matrix = 0.0_dp, &
406 : eps_gvg_rspace = 0.0_dp, &
407 : progression_factor = 0.0_dp, &
408 : relative_cutoff = 0.0_dp
409 : LOGICAL :: do_almo_scf = .FALSE.
410 : LOGICAL :: do_ls_scf = .FALSE.
411 : LOGICAL :: do_kg = .FALSE.
412 : LOGICAL :: commensurate_mgrids = .FALSE.
413 : LOGICAL :: realspace_mgrids = .FALSE.
414 : LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
415 : LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
416 : LOGICAL :: lri_optbas = .FALSE.
417 : LOGICAL :: ofgpw = .FALSE.
418 : LOGICAL :: dftb = .FALSE.
419 : LOGICAL :: xtb = .FALSE.
420 : LOGICAL :: semi_empirical = .FALSE.
421 : LOGICAL :: mulliken_restraint = .FALSE.
422 : LOGICAL :: ddapc_restraint = .FALSE.
423 : LOGICAL :: ddapc_restraint_is_spin = .FALSE.
424 : LOGICAL :: ddapc_explicit_potential = .FALSE.
425 : LOGICAL :: cdft = .FALSE.
426 : LOGICAL :: et_coupling_calc = .FALSE.
427 : LOGICAL :: s2_restraint = .FALSE.
428 : INTEGER :: do_ppl_method = 0
429 : INTEGER :: wf_interpolation_method_nr = 0
430 : INTEGER :: wf_extrapolation_order = 0
431 : INTEGER :: periodicity = 0
432 : REAL(KIND=dp) :: pairlist_radius = 0.0_dp
433 : REAL(KIND=dp) :: cutoff = 0.0_dp
434 : REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
435 : TYPE(mulliken_restraint_type), &
436 : POINTER :: mulliken_restraint_control => NULL()
437 : TYPE(ddapc_restraint_type), &
438 : DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
439 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
440 : TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
441 : TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
442 : TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
443 : TYPE(semi_empirical_control_type), &
444 : POINTER :: se_control => NULL()
445 : TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
446 : TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
447 : LOGICAL :: skip_load_balance_distributed = .FALSE.
448 : ! Types of subsystems for embedding
449 : LOGICAL :: ref_embed_subsys = .FALSE.
450 : LOGICAL :: cluster_embed_subsys = .FALSE.
451 : LOGICAL :: high_level_embed_subsys = .FALSE.
452 : LOGICAL :: dfet_embedded = .FALSE.
453 : LOGICAL :: dmfet_embedded = .FALSE.
454 : END TYPE qs_control_type
455 :
456 : ! **************************************************************************************************
457 : ! \brief Control parameters for the SCCS models
458 : ! **************************************************************************************************
459 : TYPE sccs_control_type
460 : LOGICAL :: sccs_activated = .FALSE.
461 : INTEGER :: derivative_method = 0, &
462 : max_iter = 0, &
463 : method_id = 0
464 : REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
465 : beta = 0.0_dp, &
466 : beta_solvent = 0.0_dp, &
467 : delta_rho = 0.0_dp, &
468 : eps_sccs = 0.0_dp, &
469 : eps_scf = 0.0_dp, &
470 : epsilon_solvent = 0.0_dp, &
471 : gamma_solvent = 0.0_dp, &
472 : mixing = 0.0_dp, &
473 : rho_zero = 0.0_dp, &
474 : rho_max = 0.0_dp, &
475 : rho_min = 0.0_dp
476 : END TYPE sccs_control_type
477 :
478 : ! **************************************************************************************************
479 : ! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
480 : ! \par ATTRIBUTES
481 : ! \par NOTES
482 : ! **************************************************************************************************
483 : TYPE stda_control_type
484 : LOGICAL :: do_ewald = .FALSE.
485 : LOGICAL :: do_exchange = .FALSE.
486 : REAL(KIND=dp) :: hfx_fraction = 0.0_dp
487 : REAL(KIND=dp) :: eps_td_filter = 0.0_dp
488 : REAL(KIND=dp) :: mn_alpha = 0.0_dp
489 : REAL(KIND=dp) :: mn_beta = 0.0_dp
490 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
491 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
492 : END TYPE stda_control_type
493 :
494 : ! **************************************************************************************************
495 : ! \brief Control parameters for smeared occupation
496 : ! \par ATTRIBUTES
497 : ! \par NOTES
498 : ! **************************************************************************************************
499 : TYPE smeared_type
500 : REAL(KIND=dp), DIMENSION(:), POINTER :: fermia => NULL()
501 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: fermib => NULL()
502 : END TYPE smeared_type
503 :
504 : ! **************************************************************************************************
505 : ! \brief Control parameters for a Time-Dependent DFT calculation.
506 : ! **************************************************************************************************
507 : TYPE tddfpt2_control_type
508 : !> compute TDDFPT excitation energies and oscillator strengths
509 : LOGICAL :: enabled = .FALSE.
510 : !> number of excited states to converge
511 : INTEGER :: nstates = 0
512 : !> maximal number of iterations to be performed
513 : INTEGER :: niters = 0
514 : !> maximal number of Krylov space vectors
515 : INTEGER :: nkvs = 0
516 : !> number of unoccupied (virtual) molecular orbitals to consider
517 : INTEGER :: nlumo = 0
518 : !> minimal number of MPI processes to be used per excited state
519 : INTEGER :: nprocs = 0
520 : !> type of kernel function/approximation to use
521 : INTEGER :: kernel = 0
522 : !> type of spin excitations to compute
523 : INTEGER :: spinflip = 0
524 : !> for full kernel, do we have HFX/ADMM
525 : LOGICAL :: do_hfx = .FALSE.
526 : LOGICAL :: do_admm = .FALSE.
527 : !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
528 : LOGICAL :: do_hfxsr = .FALSE.
529 : LOGICAL :: hfxsr_re_int = .TRUE.
530 : INTEGER :: hfxsr_primbas = 0
531 : LOGICAL :: do_hfxlr = .FALSE.
532 : REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
533 : LOGICAL :: do_exck = .FALSE.
534 : !> options used in sTDA calculation (Kernel)
535 : TYPE(stda_control_type) :: stda_control = stda_control_type()
536 : !> algorithm to correct orbital energies
537 : INTEGER :: oe_corr = 0
538 : !> eigenvalue shifts
539 : REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
540 : !> active orbitals
541 : INTEGER, DIMENSION(2) :: nactive = -1
542 : !> target accuracy
543 : REAL(kind=dp) :: conv = 0.0_dp
544 : !> the smallest excitation amplitude to print
545 : REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
546 : !> threshold which controls when two wave functions considered to be orthogonal:
547 : !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
548 : REAL(kind=dp) :: orthogonal_eps = 0.0_dp
549 : !> read guess wave functions from restart file if exists
550 : LOGICAL :: is_restart = .FALSE.
551 : !> compute triplet excited states using spin-unpolarised molecular orbitals
552 : LOGICAL :: rks_triplets = .FALSE.
553 : !> local resolution of identity for Coulomb contribution
554 : LOGICAL :: do_lrigpw = .FALSE.
555 : !> smeared occupation
556 : LOGICAL :: do_smearing = .FALSE.
557 : !> dynamical correlation
558 : LOGICAL :: do_bse = .FALSE.
559 : ! automatic generation of auxiliary basis for LRI-TDDFT
560 : INTEGER :: auto_basis_p_lri_aux = 1
561 : !> use symmetric definition of ADMM Kernel correction
562 : LOGICAL :: admm_symm = .FALSE.
563 : !> Use/Ignore possible ADMM Kernel XC correction
564 : LOGICAL :: admm_xc_correction = .FALSE.
565 : ! Compute exciton descriptors
566 : LOGICAL :: do_exciton_descriptors = .FALSE.
567 : LOGICAL :: do_directional_exciton_descriptors = .FALSE.
568 : !
569 : ! DIPOLE_MOMENTS subsection
570 : !
571 : ! form of the dipole operator used to compute oscillator strengths
572 : INTEGER :: dipole_form = 0
573 : !> type of the reference point used for calculation of electrostatic dipole moments
574 : INTEGER :: dipole_reference = 0
575 : !> user-defined reference point
576 : REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
577 : !
578 : ! SOC subsection
579 : LOGICAL :: do_soc = .FALSE.
580 : !
581 : ! MGRID subsection
582 : !
583 : !> number of plain-wave grids
584 : INTEGER :: mgrid_ngrids = 0
585 : !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
586 : LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
587 : !> signals that MGRID section has been explicitly given. Other mgrid_* variables
588 : !> are not initialised when it is equal to .FALSE. as in this case the default
589 : !> set of plain-wave grids will be used
590 : LOGICAL :: mgrid_is_explicit = .FALSE.
591 : !> same as qs_control%realspace_mgrids
592 : LOGICAL :: mgrid_realspace_mgrids = .FALSE.
593 : !> do not perform load balancing
594 : LOGICAL :: mgrid_skip_load_balance = .FALSE.
595 : !> cutoff value at the finest grid level
596 : REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
597 : !> cutoff at the next grid level will be smaller then the cutoff
598 : !> at the current grid by this number of times
599 : REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
600 : !> cutoff that determines to which grid a particular Gaussian function will be mapped
601 : REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
602 : !> manually provided the list of cutoff values for each grid level
603 : !> (when it is null(), the cutoff values will be assigned automatically)
604 : REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
605 : !> Parameter for smeared occupation TDA
606 : TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => NULL()
607 : END TYPE tddfpt2_control_type
608 :
609 : ! **************************************************************************************************
610 : !> \brief
611 : ! **************************************************************************************************
612 : TYPE rixs_control_type
613 :
614 : LOGICAL :: enabled = .FALSE.
615 : INTEGER :: core_states = 0
616 : INTEGER :: valence_states = 0
617 :
618 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
619 : TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => NULL()
620 :
621 : END TYPE rixs_control_type
622 :
623 : ! **************************************************************************************************
624 : ! \brief Control parameters for a DFT calculation
625 : ! \par History
626 : ! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
627 : ! **************************************************************************************************
628 : TYPE dft_control_type
629 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
630 : TYPE(period_efield_type), POINTER :: period_efield => NULL()
631 : TYPE(qs_control_type), POINTER :: qs_control => NULL()
632 : TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
633 : TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
634 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
635 : TYPE(rixs_control_type), POINTER :: rixs_control => NULL()
636 : TYPE(xas_control_type), POINTER :: xas_control => NULL()
637 : TYPE(expot_control_type), POINTER :: expot_control => NULL()
638 : TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
639 : TYPE(smeagol_control_type), POINTER :: smeagol_control => NULL()
640 : TYPE(efield_p_type), POINTER, &
641 : DIMENSION(:) :: efield_fields => NULL()
642 : TYPE(hairy_probes_type), POINTER, &
643 : DIMENSION(:) :: probe => NULL()
644 : INTEGER :: nspins = 0, &
645 : charge = 0, &
646 : multiplicity = 0, &
647 : sic_method_id = 0, &
648 : plus_u_method_id = 0, &
649 : dir_surf_dip = 0, &
650 : nimages = 1
651 : INTEGER :: sic_list_id = 0
652 : INTEGER :: auto_basis_ri_aux = 1, &
653 : auto_basis_aux_fit = 1, &
654 : auto_basis_lri_aux = 1, &
655 : auto_basis_p_lri_aux = 1, &
656 : auto_basis_ri_hxc = 1, &
657 : auto_basis_ri_xas = 1, &
658 : auto_basis_ri_hfx = 1
659 : REAL(KIND=dp) :: relax_multiplicity = 0.0_dp, &
660 : sic_scaling_a = 0.0_dp, &
661 : sic_scaling_b = 0.0_dp, &
662 : pos_dir_surf_dip = 0.0_dp
663 : LOGICAL :: do_xas_calculation = .FALSE., &
664 : do_xas_tdp_calculation = .FALSE., &
665 : drho_by_collocation = .FALSE., &
666 : use_kinetic_energy_density = .FALSE., &
667 : restricted = .FALSE., &
668 : roks = .FALSE., &
669 : uks = .FALSE., &
670 : lsd = .FALSE., &
671 : dft_plus_u = .FALSE., &
672 : apply_efield = .FALSE., &
673 : apply_efield_field = .FALSE., &
674 : apply_vector_potential = .FALSE., &
675 : apply_period_efield = .FALSE., &
676 : apply_external_potential = .FALSE., &
677 : eval_external_potential = .FALSE., &
678 : do_admm = .FALSE., &
679 : do_admm_dm = .FALSE., &
680 : do_admm_mo = .FALSE., &
681 : smear = .FALSE., &
682 : low_spin_roks = .FALSE., &
683 : apply_external_density = .FALSE., &
684 : read_external_density = .FALSE., &
685 : apply_external_vxc = .FALSE., &
686 : read_external_vxc = .FALSE., &
687 : correct_surf_dip = .FALSE., &
688 : surf_dip_correct_switch = .FALSE., &
689 : switch_surf_dip = .FALSE., &
690 : correct_el_density_dip = .FALSE., &
691 : do_sccs = .FALSE., &
692 : apply_embed_pot = .FALSE., &
693 : apply_dmfet_pot = .FALSE., &
694 : hairy_probes = .FALSE.
695 : END TYPE dft_control_type
696 :
697 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
698 :
699 : ! Public data types
700 :
701 : PUBLIC :: dft_control_type, &
702 : qs_control_type, &
703 : gapw_control_type, &
704 : tddfpt2_control_type, &
705 : rixs_control_type, &
706 : proj_mo_type, &
707 : efield_type, &
708 : mulliken_restraint_type, &
709 : ddapc_restraint_type, &
710 : dftb_control_type, &
711 : xtb_control_type, &
712 : semi_empirical_control_type, &
713 : s2_restraint_type, &
714 : admm_control_type, &
715 : maxwell_control_type, &
716 : expot_control_type, &
717 : rtp_control_type, &
718 : sccs_control_type, &
719 : stda_control_type, &
720 : smeared_type, &
721 : hairy_probes_type
722 :
723 : ! Public subroutines
724 :
725 : PUBLIC :: dft_control_release, &
726 : dft_control_create, &
727 : admm_control_create, &
728 : admm_control_release, &
729 : maxwell_control_create, &
730 : expot_control_create, &
731 : ddapc_control_create, &
732 : rixs_control_create, &
733 : rixs_control_release
734 :
735 : CONTAINS
736 :
737 : ! **************************************************************************************************
738 : !> \brief create the mulliken_restraint_type
739 : !> \param mulliken_restraint_control ...
740 : !> \par History
741 : !> 02.2005 created [Joost VandeVondele]
742 : ! **************************************************************************************************
743 7452 : SUBROUTINE mulliken_control_create(mulliken_restraint_control)
744 : TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
745 :
746 7452 : mulliken_restraint_control%strength = 0.1_dp
747 7452 : mulliken_restraint_control%target = 1.0_dp
748 : mulliken_restraint_control%natoms = 0
749 : NULLIFY (mulliken_restraint_control%atoms)
750 7452 : END SUBROUTINE mulliken_control_create
751 :
752 : ! **************************************************************************************************
753 : !> \brief release the mulliken_restraint_type
754 : !> \param mulliken_restraint_control ...
755 : !> \par History
756 : !> 02.2005 created [Joost VandeVondele]
757 : ! **************************************************************************************************
758 7452 : SUBROUTINE mulliken_control_release(mulliken_restraint_control)
759 : TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
760 :
761 7452 : IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
762 2 : DEALLOCATE (mulliken_restraint_control%atoms)
763 7452 : mulliken_restraint_control%strength = 0.0_dp
764 7452 : mulliken_restraint_control%target = 0.0_dp
765 7452 : mulliken_restraint_control%natoms = 0
766 7452 : END SUBROUTINE mulliken_control_release
767 :
768 : ! **************************************************************************************************
769 : !> \brief create the ddapc_restraint_type
770 : !> \param ddapc_restraint_control ...
771 : !> \par History
772 : !> 02.2006 created [Joost VandeVondele]
773 : ! **************************************************************************************************
774 18 : SUBROUTINE ddapc_control_create(ddapc_restraint_control)
775 : TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
776 :
777 : ddapc_restraint_control%density_type = do_full_density
778 18 : ddapc_restraint_control%strength = 0.1_dp
779 : ddapc_restraint_control%ddapc_order_p = 0.0_dp
780 18 : ddapc_restraint_control%functional_form = -1
781 18 : ddapc_restraint_control%target = 1.0_dp
782 : ddapc_restraint_control%natoms = 0
783 : NULLIFY (ddapc_restraint_control%atoms)
784 : NULLIFY (ddapc_restraint_control%coeff)
785 :
786 18 : END SUBROUTINE ddapc_control_create
787 :
788 : ! **************************************************************************************************
789 : !> \brief release the ddapc_restraint_type
790 : !> \param ddapc_restraint_control ...
791 : !> \par History
792 : !> 02.2006 created [Joost VandeVondele]
793 : ! **************************************************************************************************
794 18 : SUBROUTINE ddapc_control_release(ddapc_restraint_control)
795 : TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
796 :
797 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
798 18 : DEALLOCATE (ddapc_restraint_control%atoms)
799 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
800 18 : DEALLOCATE (ddapc_restraint_control%coeff)
801 18 : ddapc_restraint_control%strength = 0.0_dp
802 18 : ddapc_restraint_control%target = 0.0_dp
803 18 : ddapc_restraint_control%natoms = 0
804 18 : END SUBROUTINE ddapc_control_release
805 :
806 : ! **************************************************************************************************
807 : !> \brief create the s2_restraint_type
808 : !> \param s2_restraint_control ...
809 : !> \par History
810 : !> 03.2006 created [Joost VandeVondele]
811 : ! **************************************************************************************************
812 7452 : SUBROUTINE s2_control_create(s2_restraint_control)
813 : TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
814 :
815 7452 : s2_restraint_control%strength = 0.1_dp
816 : s2_restraint_control%s2_order_p = 0.0_dp
817 7452 : s2_restraint_control%functional_form = -1
818 7452 : s2_restraint_control%target = 1.0_dp
819 7452 : END SUBROUTINE s2_control_create
820 :
821 : ! **************************************************************************************************
822 : !> \brief release the s2_restraint_type
823 : !> \param s2_restraint_control ...
824 : !> \par History
825 : !> 03.2006 created [Joost VandeVondele]
826 : ! **************************************************************************************************
827 7452 : SUBROUTINE s2_control_release(s2_restraint_control)
828 : TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
829 :
830 7452 : s2_restraint_control%strength = 0.0_dp
831 7452 : s2_restraint_control%target = 0.0_dp
832 7452 : END SUBROUTINE s2_control_release
833 :
834 : ! **************************************************************************************************
835 : !> \brief allocates and perform a very basic initialization
836 : !> \param dft_control the object to create
837 : !> \par History
838 : !> 02.2003 created [fawzi]
839 : !> \author fawzi
840 : ! **************************************************************************************************
841 7452 : SUBROUTINE dft_control_create(dft_control)
842 : TYPE(dft_control_type), INTENT(OUT) :: dft_control
843 :
844 : NULLIFY (dft_control%xas_control)
845 : NULLIFY (dft_control%qs_control)
846 : NULLIFY (dft_control%tddfpt2_control)
847 : NULLIFY (dft_control%rixs_control)
848 : NULLIFY (dft_control%efield_fields)
849 : NULLIFY (dft_control%period_efield)
850 : NULLIFY (dft_control%admm_control)
851 : NULLIFY (dft_control%expot_control)
852 : NULLIFY (dft_control%maxwell_control)
853 : NULLIFY (dft_control%smeagol_control)
854 : NULLIFY (dft_control%rtp_control)
855 : NULLIFY (dft_control%sccs_control)
856 : NULLIFY (dft_control%probe)
857 : dft_control%do_sccs = .FALSE.
858 : dft_control%apply_embed_pot = .FALSE.
859 : dft_control%apply_dmfet_pot = .FALSE.
860 : dft_control%hairy_probes = .FALSE.
861 7452 : CALL qs_control_create(dft_control%qs_control)
862 7452 : CALL tddfpt2_control_create(dft_control%tddfpt2_control)
863 7452 : CALL rixs_control_create(dft_control%rixs_control)
864 7452 : CALL smeagol_control_create(dft_control%smeagol_control)
865 7452 : END SUBROUTINE dft_control_create
866 :
867 : ! **************************************************************************************************
868 : !> \brief ...
869 : !> \param dft_control ...
870 : !> \par History
871 : !> 02.2003 created [fawzi]
872 : !> \author fawzi
873 : ! **************************************************************************************************
874 7452 : SUBROUTINE dft_control_release(dft_control)
875 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
876 :
877 : INTEGER :: i
878 :
879 7452 : CALL qs_control_release(dft_control%qs_control)
880 7452 : CALL tddfpt2_control_release(dft_control%tddfpt2_control)
881 7452 : CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
882 7452 : IF (ASSOCIATED(dft_control%xas_control)) THEN
883 42 : CALL xas_control_release(dft_control%xas_control)
884 42 : DEALLOCATE (dft_control%xas_control)
885 : END IF
886 7452 : CALL admm_control_release(dft_control%admm_control)
887 7452 : CALL expot_control_release(dft_control%expot_control)
888 7452 : CALL maxwell_control_release(dft_control%maxwell_control)
889 7452 : CALL smeagol_control_release(dft_control%smeagol_control)
890 7452 : CALL efield_fields_release(dft_control%efield_fields)
891 7452 : IF (ASSOCIATED(dft_control%probe)) THEN
892 12 : DO i = 1, SIZE(dft_control%probe)
893 12 : DEALLOCATE (dft_control%probe(i)%atom_ids)
894 : END DO
895 4 : DEALLOCATE (dft_control%probe)
896 : END IF
897 7452 : IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
898 7452 : IF (ASSOCIATED(dft_control%period_efield)) THEN
899 76 : DEALLOCATE (dft_control%period_efield)
900 : END IF
901 7452 : IF (ASSOCIATED(dft_control%rtp_control)) THEN
902 248 : CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
903 248 : DEALLOCATE (dft_control%rtp_control)
904 : END IF
905 :
906 7452 : END SUBROUTINE dft_control_release
907 :
908 : ! **************************************************************************************************
909 : !> \brief ...
910 : !> \param qs_control ...
911 : ! **************************************************************************************************
912 7452 : SUBROUTINE qs_control_create(qs_control)
913 : TYPE(qs_control_type), POINTER :: qs_control
914 :
915 7452 : CPASSERT(.NOT. ASSOCIATED(qs_control))
916 29808 : ALLOCATE (qs_control)
917 :
918 : NULLIFY (qs_control%e_cutoff)
919 : NULLIFY (qs_control%gapw_control)
920 : NULLIFY (qs_control%mulliken_restraint_control)
921 : NULLIFY (qs_control%ddapc_restraint_control)
922 : NULLIFY (qs_control%s2_restraint_control)
923 : NULLIFY (qs_control%se_control)
924 : NULLIFY (qs_control%dftb_control)
925 : NULLIFY (qs_control%xtb_control)
926 : NULLIFY (qs_control%cdft_control)
927 : NULLIFY (qs_control%ddapc_restraint_control)
928 :
929 7452 : ALLOCATE (qs_control%mulliken_restraint_control)
930 7452 : CALL mulliken_control_create(qs_control%mulliken_restraint_control)
931 7452 : ALLOCATE (qs_control%s2_restraint_control)
932 7452 : CALL s2_control_create(qs_control%s2_restraint_control)
933 7452 : ALLOCATE (qs_control%gapw_control)
934 7452 : CALL se_control_create(qs_control%se_control)
935 7452 : CALL dftb_control_create(qs_control%dftb_control)
936 7452 : CALL xtb_control_create(qs_control%xtb_control)
937 22356 : ALLOCATE (qs_control%cdft_control)
938 7452 : CALL cdft_control_create(qs_control%cdft_control)
939 7452 : END SUBROUTINE qs_control_create
940 :
941 : ! **************************************************************************************************
942 : !> \brief ...
943 : !> \param qs_control ...
944 : ! **************************************************************************************************
945 7452 : SUBROUTINE qs_control_release(qs_control)
946 : TYPE(qs_control_type), POINTER :: qs_control
947 :
948 : INTEGER :: i
949 :
950 7452 : IF (ASSOCIATED(qs_control)) THEN
951 7452 : CALL mulliken_control_release(qs_control%mulliken_restraint_control)
952 7452 : DEALLOCATE (qs_control%mulliken_restraint_control)
953 7452 : CALL s2_control_release(qs_control%s2_restraint_control)
954 7452 : DEALLOCATE (qs_control%s2_restraint_control)
955 7452 : CALL se_control_release(qs_control%se_control)
956 7452 : CALL dftb_control_release(qs_control%dftb_control)
957 7452 : CALL xtb_control_release(qs_control%xtb_control)
958 7452 : IF (ASSOCIATED(qs_control%cdft_control)) THEN
959 7452 : CALL cdft_control_release(qs_control%cdft_control)
960 7452 : DEALLOCATE (qs_control%cdft_control)
961 : END IF
962 :
963 7452 : IF (ASSOCIATED(qs_control%e_cutoff)) THEN
964 7452 : DEALLOCATE (qs_control%e_cutoff)
965 : END IF
966 7452 : IF (ASSOCIATED(qs_control%gapw_control)) THEN
967 7452 : DEALLOCATE (qs_control%gapw_control)
968 : END IF
969 7452 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
970 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
971 32 : CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
972 : END DO
973 14 : DEALLOCATE (qs_control%ddapc_restraint_control)
974 : END IF
975 7452 : DEALLOCATE (qs_control)
976 : END IF
977 7452 : END SUBROUTINE qs_control_release
978 :
979 : ! **************************************************************************************************
980 : !> \brief allocate control options for Time-Dependent Density Functional Theory calculation
981 : !> \param tddfpt_control an object to create
982 : !> \par History
983 : !> * 05.2016 created [Sergey Chulkov]
984 : ! **************************************************************************************************
985 29836 : SUBROUTINE tddfpt2_control_create(tddfpt_control)
986 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
987 :
988 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
989 :
990 : INTEGER :: handle
991 :
992 14918 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
993 14918 : CALL timeset(routineN, handle)
994 :
995 59672 : ALLOCATE (tddfpt_control)
996 : tddfpt_control%do_soc = .FALSE.
997 :
998 14918 : CALL timestop(handle)
999 14918 : END SUBROUTINE tddfpt2_control_create
1000 :
1001 : ! **************************************************************************************************
1002 : !> \brief release memory allocated for TDDFT control options
1003 : !> \param tddfpt_control an object to release
1004 : !> \par History
1005 : !> * 05.2016 created [Sergey Chulkov]
1006 : ! **************************************************************************************************
1007 14918 : SUBROUTINE tddfpt2_control_release(tddfpt_control)
1008 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1009 :
1010 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'
1011 :
1012 : INTEGER :: handle
1013 :
1014 14918 : CALL timeset(routineN, handle)
1015 :
1016 14918 : IF (ASSOCIATED(tddfpt_control)) THEN
1017 14918 : DEALLOCATE (tddfpt_control)
1018 : END IF
1019 :
1020 14918 : CALL timestop(handle)
1021 14918 : END SUBROUTINE tddfpt2_control_release
1022 :
1023 : ! **************************************************************************************************
1024 : !> \brief Creates and initializes the rixs_control_type
1025 : !> \param rixs_control the type to initialize
1026 : ! **************************************************************************************************
1027 7466 : SUBROUTINE rixs_control_create(rixs_control)
1028 : TYPE(rixs_control_type), POINTER :: rixs_control
1029 :
1030 7466 : CPASSERT(.NOT. ASSOCIATED(rixs_control))
1031 7466 : ALLOCATE (rixs_control)
1032 :
1033 : NULLIFY (rixs_control%tddfpt2_control)
1034 7466 : CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1035 7466 : NULLIFY (rixs_control%xas_tdp_control)
1036 7466 : CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1037 :
1038 7466 : END SUBROUTINE rixs_control_create
1039 :
1040 : ! **************************************************************************************************
1041 : !> \brief Releases the rixs_control_type
1042 : !> \param rixs_control ...
1043 : ! **************************************************************************************************
1044 7466 : SUBROUTINE rixs_control_release(rixs_control)
1045 : TYPE(rixs_control_type), POINTER :: rixs_control
1046 :
1047 7466 : IF (ASSOCIATED(rixs_control)) THEN
1048 7466 : CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1049 7466 : CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1050 :
1051 7466 : DEALLOCATE (rixs_control)
1052 : END IF
1053 :
1054 7466 : END SUBROUTINE rixs_control_release
1055 :
1056 : ! **************************************************************************************************
1057 : !> \brief ...
1058 : !> \param proj_mo_list ...
1059 : ! **************************************************************************************************
1060 248 : SUBROUTINE proj_mo_list_release(proj_mo_list)
1061 : TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1062 :
1063 : INTEGER :: i, mo_ref_nbr
1064 :
1065 248 : IF (ASSOCIATED(proj_mo_list)) THEN
1066 56 : DO i = 1, SIZE(proj_mo_list)
1067 56 : IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1068 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) &
1069 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1070 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1071 204 : DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1072 204 : CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1073 : END DO
1074 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1075 : END IF
1076 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) &
1077 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1078 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) &
1079 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1080 52 : DEALLOCATE (proj_mo_list(i)%proj_mo)
1081 : END IF
1082 : END DO
1083 4 : DEALLOCATE (proj_mo_list)
1084 : END IF
1085 248 : END SUBROUTINE proj_mo_list_release
1086 :
1087 : ! **************************************************************************************************
1088 : !> \brief ...
1089 : !> \param efield_fields ...
1090 : ! **************************************************************************************************
1091 7452 : SUBROUTINE efield_fields_release(efield_fields)
1092 : TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1093 :
1094 : INTEGER :: i
1095 :
1096 7452 : IF (ASSOCIATED(efield_fields)) THEN
1097 524 : DO i = 1, SIZE(efield_fields)
1098 524 : IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1099 262 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1100 8 : DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1101 : END IF
1102 262 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1103 254 : DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1104 : END IF
1105 262 : IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) &
1106 262 : DEALLOCATE (efield_fields(i)%efield%polarisation)
1107 262 : DEALLOCATE (efield_fields(i)%efield)
1108 : END IF
1109 : END DO
1110 262 : DEALLOCATE (efield_fields)
1111 : END IF
1112 7452 : END SUBROUTINE efield_fields_release
1113 :
1114 : ! **************************************************************************************************
1115 : !> \brief ...
1116 : !> \param dftb_control ...
1117 : ! **************************************************************************************************
1118 7452 : SUBROUTINE dftb_control_create(dftb_control)
1119 : TYPE(dftb_control_type), POINTER :: dftb_control
1120 :
1121 7452 : CPASSERT(.NOT. ASSOCIATED(dftb_control))
1122 74520 : ALLOCATE (dftb_control)
1123 :
1124 : NULLIFY (dftb_control%sk_pair_list)
1125 7452 : END SUBROUTINE dftb_control_create
1126 :
1127 : ! **************************************************************************************************
1128 : !> \brief ...
1129 : !> \param dftb_control ...
1130 : ! **************************************************************************************************
1131 7452 : SUBROUTINE dftb_control_release(dftb_control)
1132 : TYPE(dftb_control_type), POINTER :: dftb_control
1133 :
1134 7452 : IF (ASSOCIATED(dftb_control)) THEN
1135 7452 : IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1136 222 : DEALLOCATE (dftb_control%sk_pair_list)
1137 : END IF
1138 7452 : DEALLOCATE (dftb_control)
1139 : END IF
1140 7452 : END SUBROUTINE dftb_control_release
1141 :
1142 : ! **************************************************************************************************
1143 : !> \brief ...
1144 : !> \param xtb_control ...
1145 : ! **************************************************************************************************
1146 7452 : SUBROUTINE xtb_control_create(xtb_control)
1147 : TYPE(xtb_control_type), POINTER :: xtb_control
1148 :
1149 7452 : CPASSERT(.NOT. ASSOCIATED(xtb_control))
1150 7452 : ALLOCATE (xtb_control)
1151 :
1152 : NULLIFY (xtb_control%kab_param)
1153 : NULLIFY (xtb_control%kab_vals)
1154 : NULLIFY (xtb_control%kab_types)
1155 : NULLIFY (xtb_control%nonbonded)
1156 : NULLIFY (xtb_control%rcpair)
1157 :
1158 7452 : END SUBROUTINE xtb_control_create
1159 :
1160 : ! **************************************************************************************************
1161 : !> \brief ...
1162 : !> \param xtb_control ...
1163 : ! **************************************************************************************************
1164 7452 : SUBROUTINE xtb_control_release(xtb_control)
1165 : TYPE(xtb_control_type), POINTER :: xtb_control
1166 :
1167 7452 : IF (ASSOCIATED(xtb_control)) THEN
1168 7452 : IF (ASSOCIATED(xtb_control%kab_param)) THEN
1169 2 : DEALLOCATE (xtb_control%kab_param)
1170 : END IF
1171 7452 : IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1172 2 : DEALLOCATE (xtb_control%kab_vals)
1173 : END IF
1174 7452 : IF (ASSOCIATED(xtb_control%kab_types)) THEN
1175 2 : DEALLOCATE (xtb_control%kab_types)
1176 : END IF
1177 7452 : IF (ASSOCIATED(xtb_control%rcpair)) THEN
1178 944 : DEALLOCATE (xtb_control%rcpair)
1179 : END IF
1180 7452 : IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1181 6 : CALL pair_potential_p_release(xtb_control%nonbonded)
1182 : END IF
1183 7452 : DEALLOCATE (xtb_control)
1184 : END IF
1185 7452 : END SUBROUTINE xtb_control_release
1186 :
1187 : ! **************************************************************************************************
1188 : !> \brief ...
1189 : !> \param se_control ...
1190 : ! **************************************************************************************************
1191 7452 : SUBROUTINE se_control_create(se_control)
1192 : TYPE(semi_empirical_control_type), POINTER :: se_control
1193 :
1194 7452 : CPASSERT(.NOT. ASSOCIATED(se_control))
1195 37260 : ALLOCATE (se_control)
1196 7452 : END SUBROUTINE se_control_create
1197 :
1198 : ! **************************************************************************************************
1199 : !> \brief ...
1200 : !> \param se_control ...
1201 : ! **************************************************************************************************
1202 7452 : SUBROUTINE se_control_release(se_control)
1203 : TYPE(semi_empirical_control_type), POINTER :: se_control
1204 :
1205 7452 : IF (ASSOCIATED(se_control)) THEN
1206 7452 : DEALLOCATE (se_control)
1207 : END IF
1208 7452 : END SUBROUTINE se_control_release
1209 :
1210 : ! **************************************************************************************************
1211 : !> \brief ...
1212 : !> \param admm_control ...
1213 : ! **************************************************************************************************
1214 464 : SUBROUTINE admm_control_create(admm_control)
1215 : TYPE(admm_control_type), POINTER :: admm_control
1216 :
1217 464 : CPASSERT(.NOT. ASSOCIATED(admm_control))
1218 2320 : ALLOCATE (admm_control)
1219 :
1220 464 : END SUBROUTINE admm_control_create
1221 :
1222 : ! **************************************************************************************************
1223 : !> \brief ...
1224 : !> \param admm_control ...
1225 : ! **************************************************************************************************
1226 7456 : SUBROUTINE admm_control_release(admm_control)
1227 : TYPE(admm_control_type), POINTER :: admm_control
1228 :
1229 7456 : IF (ASSOCIATED(admm_control)) THEN
1230 504 : DEALLOCATE (admm_control)
1231 : END IF
1232 7456 : END SUBROUTINE admm_control_release
1233 :
1234 : ! **************************************************************************************************
1235 : !> \brief ...
1236 : !> \param expot_control ...
1237 : ! **************************************************************************************************
1238 16 : SUBROUTINE expot_control_create(expot_control)
1239 : TYPE(expot_control_type), POINTER :: expot_control
1240 :
1241 16 : CPASSERT(.NOT. ASSOCIATED(expot_control))
1242 16 : ALLOCATE (expot_control)
1243 : expot_control%read_from_cube = .FALSE.
1244 : expot_control%maxwell_solver = .FALSE.
1245 16 : expot_control%static = .TRUE.
1246 16 : expot_control%scaling_factor = 1.0_dp
1247 :
1248 16 : END SUBROUTINE expot_control_create
1249 :
1250 : ! **************************************************************************************************
1251 : !> \brief ...
1252 : !> \param expot_control ...
1253 : ! **************************************************************************************************
1254 7452 : SUBROUTINE expot_control_release(expot_control)
1255 : TYPE(expot_control_type), POINTER :: expot_control
1256 :
1257 7452 : IF (ASSOCIATED(expot_control)) THEN
1258 16 : DEALLOCATE (expot_control)
1259 : END IF
1260 :
1261 7452 : END SUBROUTINE expot_control_release
1262 :
1263 : ! **************************************************************************************************
1264 : !> \brief ...
1265 : !> \param maxwell_control ...
1266 : ! **************************************************************************************************
1267 0 : SUBROUTINE maxwell_control_create(maxwell_control)
1268 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1269 :
1270 0 : CPASSERT(.NOT. ASSOCIATED(maxwell_control))
1271 0 : ALLOCATE (maxwell_control)
1272 :
1273 0 : END SUBROUTINE maxwell_control_create
1274 :
1275 : ! **************************************************************************************************
1276 : !> \brief ...
1277 : !> \param maxwell_control ...
1278 : ! **************************************************************************************************
1279 7452 : SUBROUTINE maxwell_control_release(maxwell_control)
1280 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1281 :
1282 7452 : IF (ASSOCIATED(maxwell_control)) THEN
1283 0 : DEALLOCATE (maxwell_control)
1284 : END IF
1285 :
1286 7452 : END SUBROUTINE maxwell_control_release
1287 :
1288 0 : END MODULE cp_control_types
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