Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 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 kinds, ONLY: default_path_length,&
20 : default_string_length,&
21 : dp
22 : USE pair_potential_types, ONLY: pair_potential_p_release,&
23 : pair_potential_p_type
24 : USE qs_cdft_types, ONLY: cdft_control_create,&
25 : cdft_control_release,&
26 : cdft_control_type
27 : USE smeagol_control_types, ONLY: smeagol_control_create,&
28 : smeagol_control_release,&
29 : smeagol_control_type
30 : USE xas_control, ONLY: xas_control_release,&
31 : xas_control_type
32 : #include "./base/base_uses.f90"
33 :
34 : IMPLICIT NONE
35 :
36 : PRIVATE
37 :
38 : !***************************************************************************************************
39 : !\brief Control parameters for hairy-probes DFT
40 : !***************************************************************************************************
41 : TYPE hairy_probes_type
42 : REAL(KIND=dp) :: alpha = 0.0_dp ! solution probes parameter
43 : REAL(KIND=dp) :: mu = 0.0_dp ! chemical potenatial of electrons in reservoir
44 : REAL(KIND=dp) :: T = 0.0_dp ! temperature of electrons in reservoir
45 : REAL(KIND=dp) :: eps_hp = 0.0_dp ! tolerance for accuracy checks on occupation numbers
46 : INTEGER :: natoms = 0, &
47 : last_ao = 0, &
48 : first_ao = 0
49 : INTEGER, DIMENSION(:), POINTER :: atom_ids => NULL() ! atom ids to which the probes are attached
50 : END TYPE hairy_probes_type
51 :
52 : ! **************************************************************************************************
53 : ! \brief Control parameters for pw grids
54 : ! **************************************************************************************************
55 : TYPE pw_grid_option
56 : LOGICAL :: spherical = .FALSE.
57 : LOGICAL :: fullspace = .FALSE.
58 : INTEGER, DIMENSION(2) :: distribution_layout = 0
59 : INTEGER :: blocked = 0
60 : END TYPE pw_grid_option
61 :
62 : ! **************************************************************************************************
63 : ! \brief parameters for EMD/RTP calculations involving MO projections
64 : ! **************************************************************************************************
65 : TYPE proj_mo_type
66 : INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
67 : INTEGER :: ref_mo_spin = 1
68 : INTEGER :: ref_nlumo = 0
69 : LOGICAL :: sum_on_all_ref = .FALSE.
70 : INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
71 : REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
72 : INTEGER :: td_mo_spin = 1
73 : LOGICAL :: sum_on_all_td = .FALSE.
74 : CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
75 : LOGICAL :: propagate_ref = .FALSE.
76 : TYPE(cp_fm_type), DIMENSION(:), &
77 : ALLOCATABLE :: mo_ref
78 : END TYPE proj_mo_type
79 :
80 : TYPE proj_mo_p_type
81 : TYPE(proj_mo_type), POINTER :: proj_mo => NULL()
82 : END TYPE proj_mo_p_type
83 :
84 : ! **************************************************************************************************
85 : ! \brief Control parameters for REAL_TIME_PROPAGATION calculations
86 : ! **************************************************************************************************
87 : TYPE rtp_control_type
88 : LOGICAL :: converged = .FALSE.
89 : REAL(KIND=dp) :: eps_ener = 0.0_dp
90 : INTEGER :: max_iter = 0
91 : INTEGER :: mat_exp = 0
92 : INTEGER :: propagator = 0
93 : LOGICAL :: fixed_ions = .FALSE.
94 : INTEGER :: rtp_method = rtp_method_tddft
95 : INTEGER :: rtbse_ham = rtp_bse_ham_G0W0
96 : INTEGER :: initial_wfn = 0
97 : REAL(dp) :: eps_exp = 0.0_dp
98 : LOGICAL :: initial_step = .FALSE.
99 : LOGICAL :: hfx_redistribute = .FALSE.
100 : INTEGER :: aspc_order = 0
101 : INTEGER :: sc_check_start = 0
102 : LOGICAL :: apply_wfn_mix_init_restart = .FALSE.
103 : LOGICAL :: apply_delta_pulse = .FALSE.
104 : LOGICAL :: apply_delta_pulse_mag = .FALSE.
105 : LOGICAL :: periodic = .FALSE.
106 : LOGICAL :: linear_scaling = .FALSE.
107 : LOGICAL :: write_restart = .FALSE.
108 : INTEGER :: mcweeny_max_iter = 0
109 : INTEGER :: acc_ref = 0
110 : REAL(dp) :: mcweeny_eps = 0.0_dp
111 : INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
112 : REAL(KIND=dp) :: delta_pulse_scale = 0.0_dp
113 : LOGICAL :: velocity_gauge = .FALSE.
114 : REAL(KIND=dp), DIMENSION(3) :: field = 0.0_dp
115 : REAL(KIND=dp), DIMENSION(3) :: vec_pot = 0.0_dp
116 : LOGICAL :: nl_gauge_transform = .FALSE.
117 : LOGICAL :: is_proj_mo = .FALSE.
118 : TYPE(proj_mo_p_type), DIMENSION(:), &
119 : POINTER :: proj_mo_list => NULL()
120 : END TYPE rtp_control_type
121 :
122 : ! **************************************************************************************************
123 : ! \brief Control parameters for DFTB calculations
124 : ! **************************************************************************************************
125 : TYPE dftb_control_type
126 : LOGICAL :: self_consistent = .FALSE.
127 : LOGICAL :: orthogonal_basis = .FALSE.
128 : LOGICAL :: dispersion = .FALSE.
129 : INTEGER :: dispersion_type = 0
130 : LOGICAL :: dftb3_diagonal = .FALSE.
131 : LOGICAL :: hb_sr_damp = .FALSE.
132 : REAL(KIND=dp) :: hb_sr_para = 0.0_dp
133 : REAL(KIND=dp) :: eps_disp = 0.0_dp
134 : REAL(KIND=dp) :: epscn = 0.0_dp
135 : REAL(KIND=dp) :: exp_pre = 0.0_dp
136 : REAL(KIND=dp) :: scaling = 0.0_dp
137 : REAL(KIND=dp) :: rcdisp = 0.0_dp
138 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
139 : REAL(KIND=dp), DIMENSION(4) :: sd3bj = 0.0_dp
140 : LOGICAL :: do_ewald = .FALSE.
141 : CHARACTER(LEN=default_path_length) :: sk_file_path = ""
142 : CHARACTER(LEN=default_path_length) :: sk_file_list = ""
143 : CHARACTER(LEN=default_string_length), &
144 : DIMENSION(:, :), POINTER :: sk_pair_list => NULL()
145 : CHARACTER(LEN=default_path_length) :: uff_force_field = ""
146 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
147 : END TYPE dftb_control_type
148 :
149 : ! **************************************************************************************************
150 : ! \brief Control parameters for xTB calculations
151 : ! **************************************************************************************************
152 : TYPE xtb_control_type
153 : !
154 : INTEGER :: gfn_type = 1
155 : !
156 : LOGICAL :: do_ewald = .FALSE.
157 : LOGICAL :: do_tblite = .FALSE.
158 : !
159 : INTEGER :: sto_ng = 0
160 : INTEGER :: h_sto_ng = 0
161 : INTEGER :: tblite_method = 0
162 : !
163 : INTEGER :: vdw_type = -1
164 : CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
165 : CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
166 : !
167 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
168 : REAL(KIND=dp) :: epscn = 0.0_dp
169 : REAL(KIND=dp) :: rcdisp = 0.0_dp
170 : REAL(KIND=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
171 : REAL(KIND=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
172 : !
173 : REAL(KIND=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
174 : REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp
175 : REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
176 : REAL(KIND=dp) :: ken = 0.0_dp
177 : REAL(KIND=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
178 : REAL(KIND=dp) :: ben = 0.0_dp
179 : REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
180 : REAL(KIND=dp) :: enscale = 0.0_dp
181 : !
182 : LOGICAL :: xb_interaction = .FALSE.
183 : LOGICAL :: do_nonbonded = .FALSE.
184 : LOGICAL :: coulomb_interaction = .FALSE.
185 : LOGICAL :: coulomb_lr = .FALSE.
186 : LOGICAL :: tb3_interaction = .FALSE.
187 : LOGICAL :: check_atomic_charges = .FALSE.
188 : LOGICAL :: var_dipole = .FALSE.
189 : !
190 : REAL(KIND=dp) :: xb_radius = 0.0_dp
191 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
192 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
193 : !
194 : CHARACTER(LEN=default_string_length), &
195 : DIMENSION(:, :), POINTER :: kab_param => NULL()
196 : INTEGER, DIMENSION(:, :), POINTER :: kab_types => NULL()
197 : INTEGER :: kab_nval = 0
198 : REAL, DIMENSION(:), POINTER :: kab_vals => NULL()
199 : !
200 : TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
201 : REAL(KIND=dp) :: eps_pair = 0.0_dp
202 : REAL(KIND=dp), DIMENSION(:, :), &
203 : POINTER :: rcpair => NULL()
204 : !
205 : ! SRB terms
206 : REAL(KIND=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
207 : REAL(KIND=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
208 : !
209 : ! EN shift in EEQ (molecular=1 or crystaline=2)
210 : INTEGER :: enshift_type = 1
211 : TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
212 : END TYPE xtb_control_type
213 :
214 : ! **************************************************************************************************
215 : ! \brief Control parameters for semi empirical calculations
216 : ! **************************************************************************************************
217 : TYPE semi_empirical_control_type
218 : LOGICAL :: orthogonal_basis = .FALSE.
219 : LOGICAL :: analytical_gradients = .FALSE.
220 : LOGICAL :: force_kdsod_EX = .FALSE.
221 : LOGICAL :: do_ewald = .FALSE., do_ewald_r3 = .FALSE., do_ewald_gks = .FALSE.
222 : INTEGER :: integral_screening = 0, periodic_type = 0
223 : INTEGER :: max_multipole = 0
224 : INTEGER :: ga_ncells = 0
225 : REAL(KIND=dp) :: delta = 0.0_dp
226 : ! Dispersion pair potential
227 : LOGICAL :: dispersion = .FALSE.
228 : REAL(KIND=dp) :: rcdisp = 0.0_dp
229 : REAL(KIND=dp) :: epscn = 0.0_dp
230 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
231 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
232 : ! Parameters controlling the evaluation of the integrals
233 : REAL(KIND=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
234 : REAL(KIND=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
235 : REAL(KIND=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
236 : REAL(KIND=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
237 : END TYPE semi_empirical_control_type
238 :
239 : ! **************************************************************************************************
240 : ! \brief Control parameters for GAPW method within QUICKSTEP ***
241 : ! **************************************************************************************************
242 : TYPE gapw_control_type
243 : INTEGER :: basis_1c = 0
244 : REAL(KIND=dp) :: eps_fit = 0.0_dp, &
245 : eps_iso = 0.0_dp, &
246 : eps_Vrho0 = 0.0_dp, &
247 : eps_svd = 0.0_dp, &
248 : eps_cpc = 0.0_dp
249 : INTEGER :: ladd_rho0 = 0, &
250 : lmax_rho0 = 0, &
251 : lmax_sphere = 0, &
252 : quadrature = 0
253 : LOGICAL :: lrho1_eq_lrho0 = .FALSE.
254 : LOGICAL :: alpha0_hard_from_input = .FALSE., &
255 : force_paw = .FALSE., &
256 : non_paw_atoms = .FALSE., &
257 : nopaw_as_gpw = .FALSE.
258 : REAL(KIND=dp) :: alpha0_hard = 0.0_dp
259 : REAL(KIND=dp) :: max_rad_local = 0.0_dp
260 : END TYPE gapw_control_type
261 :
262 : ! **************************************************************************************************
263 : ! \brief parameters for calculations involving a time dependent electric field
264 : ! **************************************************************************************************
265 : TYPE efield_type
266 : REAL(KIND=dp) :: actual_time = 0.0_dp
267 : REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation => NULL()
268 : INTEGER :: envelop_id = 0
269 : REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars => NULL()
270 : INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => NULL()
271 : REAL(KIND=dp) :: strength = 0.0_dp
272 : REAL(KIND=dp) :: phase_offset = 0.0_dp
273 : REAL(KIND=dp) :: wavelength = 0.0_dp
274 : REAL(KIND=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
275 : END TYPE efield_type
276 :
277 : TYPE efield_p_type
278 : TYPE(efield_type), POINTER :: efield => NULL()
279 : END TYPE efield_p_type
280 :
281 : ! **************************************************************************************************
282 : ! \brief parameters for calculations involving a time dependent electric field
283 : ! **************************************************************************************************
284 : TYPE period_efield_type
285 : LOGICAL :: displacement_field = .FALSE.
286 : REAL(KIND=dp), DIMENSION(3) :: polarisation = 0.0_dp
287 : REAL(KIND=dp), DIMENSION(3) :: d_filter = 0.0_dp
288 : REAL(KIND=dp) :: strength = 0.0_dp
289 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
290 : INTEGER :: start_frame = 0
291 : INTEGER :: end_frame = -1
292 : END TYPE period_efield_type
293 :
294 : ! **************************************************************************************************
295 : ! \brief some parameters useful for mulliken_restraints
296 : ! **************************************************************************************************
297 : TYPE mulliken_restraint_type
298 : REAL(KIND=dp) :: strength = 0.0_dp
299 : REAL(KIND=dp) :: TARGET = 0.0_dp
300 : INTEGER :: natoms = 0
301 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
302 : END TYPE mulliken_restraint_type
303 :
304 : ! **************************************************************************************************
305 : ! \brief some parameters useful for ddapc_restraints
306 : ! **************************************************************************************************
307 : TYPE ddapc_restraint_type
308 : INTEGER :: ref_count = 0
309 : REAL(KIND=dp) :: strength = 0.0_dp
310 : REAL(KIND=dp) :: TARGET = 0.0_dp
311 : REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
312 : INTEGER :: functional_form = 0
313 : INTEGER :: natoms = 0
314 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
315 : REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
316 : INTEGER :: density_type = 0
317 : END TYPE ddapc_restraint_type
318 :
319 : ! **************************************************************************************************
320 : ! \brief some parameters useful for s2_restraints
321 : ! **************************************************************************************************
322 : TYPE s2_restraint_type
323 : REAL(KIND=dp) :: strength = 0.0_dp
324 : REAL(KIND=dp) :: TARGET = 0.0_dp
325 : REAL(KIND=dp) :: s2_order_p = 0.0_dp
326 : INTEGER :: functional_form = 0
327 : END TYPE s2_restraint_type
328 :
329 : ! **************************************************************************************************
330 : ! \brief some parameters useful for auxiliary density matrix method
331 : ! **************************************************************************************************
332 : TYPE admm_block_type
333 : INTEGER, DIMENSION(:), ALLOCATABLE :: list
334 : END TYPE admm_block_type
335 :
336 : TYPE admm_control_type
337 : REAL(KIND=dp) :: eps_filter = 0.0_dp
338 : INTEGER :: admm_type = 0
339 : INTEGER :: purification_method = 0
340 : INTEGER :: method = 0
341 : LOGICAL :: charge_constrain = .FALSE.
342 : INTEGER :: scaling_model = 0
343 : INTEGER :: aux_exch_func = 0
344 : LOGICAL :: aux_exch_func_param = .FALSE.
345 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
346 : TYPE(admm_block_type), DIMENSION(:), &
347 : ALLOCATABLE :: blocks
348 : END TYPE admm_control_type
349 :
350 : ! **************************************************************************************************
351 : ! \brief Parameters for external potential
352 : ! **************************************************************************************************
353 : TYPE expot_control_type
354 : LOGICAL :: read_from_cube = .FALSE.
355 : LOGICAL :: maxwell_solver = .FALSE.
356 : LOGICAL :: static = .FALSE.
357 : REAL(KIND=dp) :: scaling_factor = 0.0_dp
358 : END TYPE expot_control_type
359 :
360 : ! **************************************************************************************************
361 : ! \brief Parameters useful for Maxwell equation evaluation of external potential
362 : ! **************************************************************************************************
363 : TYPE maxwell_control_type
364 : LOGICAL :: log_test = .FALSE.
365 : INTEGER :: int_test = 0
366 : REAL(KIND=dp) :: real_test = 0.0_dp
367 : END TYPE maxwell_control_type
368 :
369 : ! **************************************************************************************************
370 : ! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
371 : ! eps_pgf_orb: Cutoff value for the interaction of the primitive
372 : ! Gaussian-type functions (primitive basis functions).
373 : ! **************************************************************************************************
374 : TYPE qs_control_type
375 : INTEGER :: method_id = 0
376 : REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
377 : eps_kg_orb = 0.0_dp, &
378 : eps_pgf_orb = 0.0_dp, &
379 : eps_ppl = 0.0_dp, &
380 : eps_ppnl = 0.0_dp, &
381 : eps_rho_gspace = 0.0_dp, &
382 : eps_rho_rspace = 0.0_dp, &
383 : eps_filter_matrix = 0.0_dp, &
384 : eps_gvg_rspace = 0.0_dp, &
385 : progression_factor = 0.0_dp, &
386 : relative_cutoff = 0.0_dp
387 : LOGICAL :: do_almo_scf = .FALSE.
388 : LOGICAL :: do_ls_scf = .FALSE.
389 : LOGICAL :: do_kg = .FALSE.
390 : LOGICAL :: commensurate_mgrids = .FALSE.
391 : LOGICAL :: realspace_mgrids = .FALSE.
392 : LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
393 : LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
394 : LOGICAL :: lri_optbas = .FALSE.
395 : LOGICAL :: ofgpw = .FALSE.
396 : LOGICAL :: dftb = .FALSE.
397 : LOGICAL :: xtb = .FALSE.
398 : LOGICAL :: semi_empirical = .FALSE.
399 : LOGICAL :: mulliken_restraint = .FALSE.
400 : LOGICAL :: ddapc_restraint = .FALSE.
401 : LOGICAL :: ddapc_restraint_is_spin = .FALSE.
402 : LOGICAL :: ddapc_explicit_potential = .FALSE.
403 : LOGICAL :: cdft = .FALSE.
404 : LOGICAL :: et_coupling_calc = .FALSE.
405 : LOGICAL :: s2_restraint = .FALSE.
406 : INTEGER :: do_ppl_method = 0
407 : INTEGER :: wf_interpolation_method_nr = 0
408 : INTEGER :: wf_extrapolation_order = 0
409 : INTEGER :: periodicity = 0
410 : REAL(KIND=dp) :: pairlist_radius = 0.0_dp
411 : REAL(KIND=dp) :: cutoff = 0.0_dp
412 : REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
413 : TYPE(mulliken_restraint_type), &
414 : POINTER :: mulliken_restraint_control => NULL()
415 : TYPE(ddapc_restraint_type), &
416 : DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
417 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
418 : TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
419 : TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
420 : TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
421 : TYPE(semi_empirical_control_type), &
422 : POINTER :: se_control => NULL()
423 : TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
424 : TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
425 : LOGICAL :: skip_load_balance_distributed = .FALSE.
426 : ! Types of subsystems for embedding
427 : LOGICAL :: ref_embed_subsys = .FALSE.
428 : LOGICAL :: cluster_embed_subsys = .FALSE.
429 : LOGICAL :: high_level_embed_subsys = .FALSE.
430 : LOGICAL :: dfet_embedded = .FALSE.
431 : LOGICAL :: dmfet_embedded = .FALSE.
432 : END TYPE qs_control_type
433 :
434 : ! **************************************************************************************************
435 : ! \brief Control parameters for the SCCS models
436 : ! **************************************************************************************************
437 : TYPE sccs_control_type
438 : LOGICAL :: sccs_activated = .FALSE.
439 : INTEGER :: derivative_method = 0, &
440 : max_iter = 0, &
441 : method_id = 0
442 : REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
443 : beta = 0.0_dp, &
444 : beta_solvent = 0.0_dp, &
445 : delta_rho = 0.0_dp, &
446 : eps_sccs = 0.0_dp, &
447 : eps_scf = 0.0_dp, &
448 : epsilon_solvent = 0.0_dp, &
449 : gamma_solvent = 0.0_dp, &
450 : mixing = 0.0_dp, &
451 : rho_zero = 0.0_dp, &
452 : rho_max = 0.0_dp, &
453 : rho_min = 0.0_dp
454 : END TYPE sccs_control_type
455 :
456 : ! **************************************************************************************************
457 : ! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
458 : ! \par ATTRIBUTES
459 : ! \par NOTES
460 : ! **************************************************************************************************
461 : TYPE stda_control_type
462 : LOGICAL :: do_ewald = .FALSE.
463 : LOGICAL :: do_exchange = .FALSE.
464 : REAL(KIND=dp) :: hfx_fraction = 0.0_dp
465 : REAL(KIND=dp) :: eps_td_filter = 0.0_dp
466 : REAL(KIND=dp) :: mn_alpha = 0.0_dp
467 : REAL(KIND=dp) :: mn_beta = 0.0_dp
468 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
469 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
470 : END TYPE stda_control_type
471 :
472 : ! **************************************************************************************************
473 : ! \brief Control parameters for smeared occupation
474 : ! \par ATTRIBUTES
475 : ! \par NOTES
476 : ! **************************************************************************************************
477 : TYPE smeared_type
478 : REAL(KIND=dp), DIMENSION(:), POINTER :: fermia => NULL()
479 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: fermib => NULL()
480 : END TYPE smeared_type
481 :
482 : ! **************************************************************************************************
483 : ! \brief Control parameters for a Time-Dependent DFT calculation.
484 : ! **************************************************************************************************
485 : TYPE tddfpt2_control_type
486 : !> compute TDDFPT excitation energies and oscillator strengths
487 : LOGICAL :: enabled = .FALSE.
488 : !> number of excited states to converge
489 : INTEGER :: nstates = 0
490 : !> maximal number of iterations to be performed
491 : INTEGER :: niters = 0
492 : !> maximal number of Krylov space vectors
493 : INTEGER :: nkvs = 0
494 : !> number of unoccupied (virtual) molecular orbitals to consider
495 : INTEGER :: nlumo = 0
496 : !> minimal number of MPI processes to be used per excited state
497 : INTEGER :: nprocs = 0
498 : !> type of kernel function/approximation to use
499 : INTEGER :: kernel = 0
500 : !> for full kernel, do we have HFX/ADMM
501 : LOGICAL :: do_hfx = .FALSE.
502 : LOGICAL :: do_admm = .FALSE.
503 : !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
504 : LOGICAL :: do_hfxsr = .FALSE.
505 : LOGICAL :: hfxsr_re_int = .TRUE.
506 : INTEGER :: hfxsr_primbas = 0
507 : LOGICAL :: do_hfxlr = .FALSE.
508 : REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
509 : LOGICAL :: do_exck = .FALSE.
510 : !> options used in sTDA calculation (Kernel)
511 : TYPE(stda_control_type) :: stda_control = stda_control_type()
512 : !> algorithm to correct orbital energies
513 : INTEGER :: oe_corr = 0
514 : !> eigenvalue shifts
515 : REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
516 : !> target accuracy
517 : REAL(kind=dp) :: conv = 0.0_dp
518 : !> the smallest excitation amplitude to print
519 : REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
520 : !> threshold which controls when two wave functions considered to be orthogonal:
521 : !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
522 : REAL(kind=dp) :: orthogonal_eps = 0.0_dp
523 : !> read guess wave functions from restart file if exists
524 : LOGICAL :: is_restart = .FALSE.
525 : !> compute triplet excited states using spin-unpolarised molecular orbitals
526 : LOGICAL :: rks_triplets = .FALSE.
527 : !> local resolution of identity for Coulomb contribution
528 : LOGICAL :: do_lrigpw = .FALSE.
529 : !> smeared occupation
530 : LOGICAL :: do_smearing = .FALSE.
531 : ! automatic generation of auxiliary basis for LRI-TDDFT
532 : INTEGER :: auto_basis_p_lri_aux = 1
533 : !> use symmetric definition of ADMM Kernel correction
534 : LOGICAL :: admm_symm = .FALSE.
535 : !> Use/Ignore possible ADMM Kernel XC correction
536 : LOGICAL :: admm_xc_correction = .FALSE.
537 : ! Compute exciton descriptors
538 : LOGICAL :: do_exciton_descriptors = .FALSE.
539 : LOGICAL :: do_directional_exciton_descriptors = .FALSE.
540 : !
541 : ! DIPOLE_MOMENTS subsection
542 : !
543 : ! form of the dipole operator used to compute oscillator strengths
544 : INTEGER :: dipole_form = 0
545 : !> type of the reference point used for calculation of electrostatic dipole moments
546 : INTEGER :: dipole_reference = 0
547 : !> user-defined reference point
548 : REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
549 : !
550 : ! SOC subsection
551 : LOGICAL :: do_soc = .FALSE.
552 : !
553 : ! MGRID subsection
554 : !
555 : !> number of plain-wave grids
556 : INTEGER :: mgrid_ngrids = 0
557 : !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
558 : LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
559 : !> signals that MGRID section has been explicitly given. Other mgrid_* variables
560 : !> are not initialised when it is equal to .FALSE. as in this case the default
561 : !> set of plain-wave grids will be used
562 : LOGICAL :: mgrid_is_explicit = .FALSE.
563 : !> same as qs_control%realspace_mgrids
564 : LOGICAL :: mgrid_realspace_mgrids = .FALSE.
565 : !> do not perform load balancing
566 : LOGICAL :: mgrid_skip_load_balance = .FALSE.
567 : !> cutoff value at the finest grid level
568 : REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
569 : !> cutoff at the next grid level will be smaller then the cutoff
570 : !> at the current grid by this number of times
571 : REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
572 : !> cutoff that determines to which grid a particular Gaussian function will be mapped
573 : REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
574 : !> manually provided the list of cutoff values for each grid level
575 : !> (when it is null(), the cutoff values will be assigned automatically)
576 : REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
577 : !> Parameter for smeared occupation TDA
578 : TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => NULL()
579 : END TYPE tddfpt2_control_type
580 :
581 : ! **************************************************************************************************
582 : ! \brief Control parameters for a DFT calculation
583 : ! \par History
584 : ! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
585 : ! **************************************************************************************************
586 : TYPE dft_control_type
587 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
588 : TYPE(period_efield_type), POINTER :: period_efield => NULL()
589 : TYPE(qs_control_type), POINTER :: qs_control => NULL()
590 : TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
591 : TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
592 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
593 : TYPE(xas_control_type), POINTER :: xas_control => NULL()
594 : TYPE(expot_control_type), POINTER :: expot_control => NULL()
595 : TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
596 : TYPE(smeagol_control_type), POINTER :: smeagol_control => NULL()
597 : TYPE(efield_p_type), POINTER, &
598 : DIMENSION(:) :: efield_fields => NULL()
599 : TYPE(hairy_probes_type), POINTER, &
600 : DIMENSION(:) :: probe => NULL()
601 : INTEGER :: nspins = 0, &
602 : charge = 0, &
603 : multiplicity = 0, &
604 : sic_method_id = 0, &
605 : plus_u_method_id = 0, &
606 : dir_surf_dip = 0, &
607 : nimages = 1
608 : INTEGER :: sic_list_id = 0
609 : INTEGER :: auto_basis_ri_aux = 1, &
610 : auto_basis_aux_fit = 1, &
611 : auto_basis_lri_aux = 1, &
612 : auto_basis_p_lri_aux = 1, &
613 : auto_basis_ri_hxc = 1, &
614 : auto_basis_ri_xas = 1, &
615 : auto_basis_ri_hfx = 1
616 : REAL(KIND=dp) :: relax_multiplicity = 0.0_dp, &
617 : sic_scaling_a = 0.0_dp, &
618 : sic_scaling_b = 0.0_dp, &
619 : pos_dir_surf_dip = 0.0_dp
620 : LOGICAL :: do_xas_calculation = .FALSE., &
621 : do_xas_tdp_calculation = .FALSE., &
622 : drho_by_collocation = .FALSE., &
623 : use_kinetic_energy_density = .FALSE., &
624 : restricted = .FALSE., &
625 : roks = .FALSE., &
626 : uks = .FALSE., &
627 : lsd = .FALSE., &
628 : dft_plus_u = .FALSE., &
629 : apply_efield = .FALSE., &
630 : apply_efield_field = .FALSE., &
631 : apply_vector_potential = .FALSE., &
632 : apply_period_efield = .FALSE., &
633 : apply_external_potential = .FALSE., &
634 : eval_external_potential = .FALSE., &
635 : do_admm = .FALSE., &
636 : do_admm_dm = .FALSE., &
637 : do_admm_mo = .FALSE., &
638 : smear = .FALSE., &
639 : low_spin_roks = .FALSE., &
640 : apply_external_density = .FALSE., &
641 : read_external_density = .FALSE., &
642 : apply_external_vxc = .FALSE., &
643 : read_external_vxc = .FALSE., &
644 : correct_surf_dip = .FALSE., &
645 : surf_dip_correct_switch = .FALSE., &
646 : switch_surf_dip = .FALSE., &
647 : correct_el_density_dip = .FALSE., &
648 : do_sccs = .FALSE., &
649 : apply_embed_pot = .FALSE., &
650 : apply_dmfet_pot = .FALSE., &
651 : hairy_probes = .FALSE.
652 : END TYPE dft_control_type
653 :
654 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
655 :
656 : ! Public data types
657 :
658 : PUBLIC :: dft_control_type, &
659 : qs_control_type, &
660 : gapw_control_type, &
661 : tddfpt2_control_type, &
662 : proj_mo_type, &
663 : efield_type, &
664 : mulliken_restraint_type, &
665 : ddapc_restraint_type, &
666 : dftb_control_type, &
667 : xtb_control_type, &
668 : semi_empirical_control_type, &
669 : s2_restraint_type, &
670 : admm_control_type, &
671 : maxwell_control_type, &
672 : expot_control_type, &
673 : rtp_control_type, &
674 : sccs_control_type, &
675 : stda_control_type, &
676 : smeared_type, &
677 : hairy_probes_type
678 :
679 : ! Public subroutines
680 :
681 : PUBLIC :: dft_control_release, &
682 : dft_control_create, &
683 : admm_control_create, &
684 : admm_control_release, &
685 : maxwell_control_create, &
686 : expot_control_create, &
687 : ddapc_control_create
688 :
689 : CONTAINS
690 :
691 : ! **************************************************************************************************
692 : !> \brief create the mulliken_restraint_type
693 : !> \param mulliken_restraint_control ...
694 : !> \par History
695 : !> 02.2005 created [Joost VandeVondele]
696 : ! **************************************************************************************************
697 7354 : SUBROUTINE mulliken_control_create(mulliken_restraint_control)
698 : TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
699 :
700 7354 : mulliken_restraint_control%strength = 0.1_dp
701 7354 : mulliken_restraint_control%target = 1.0_dp
702 : mulliken_restraint_control%natoms = 0
703 : NULLIFY (mulliken_restraint_control%atoms)
704 7354 : END SUBROUTINE mulliken_control_create
705 :
706 : ! **************************************************************************************************
707 : !> \brief release the mulliken_restraint_type
708 : !> \param mulliken_restraint_control ...
709 : !> \par History
710 : !> 02.2005 created [Joost VandeVondele]
711 : ! **************************************************************************************************
712 7354 : SUBROUTINE mulliken_control_release(mulliken_restraint_control)
713 : TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
714 :
715 7354 : IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
716 2 : DEALLOCATE (mulliken_restraint_control%atoms)
717 7354 : mulliken_restraint_control%strength = 0.0_dp
718 7354 : mulliken_restraint_control%target = 0.0_dp
719 7354 : mulliken_restraint_control%natoms = 0
720 7354 : END SUBROUTINE mulliken_control_release
721 :
722 : ! **************************************************************************************************
723 : !> \brief create the ddapc_restraint_type
724 : !> \param ddapc_restraint_control ...
725 : !> \par History
726 : !> 02.2006 created [Joost VandeVondele]
727 : ! **************************************************************************************************
728 18 : SUBROUTINE ddapc_control_create(ddapc_restraint_control)
729 : TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
730 :
731 : ddapc_restraint_control%density_type = do_full_density
732 18 : ddapc_restraint_control%strength = 0.1_dp
733 : ddapc_restraint_control%ddapc_order_p = 0.0_dp
734 18 : ddapc_restraint_control%functional_form = -1
735 18 : ddapc_restraint_control%target = 1.0_dp
736 : ddapc_restraint_control%natoms = 0
737 : NULLIFY (ddapc_restraint_control%atoms)
738 : NULLIFY (ddapc_restraint_control%coeff)
739 :
740 18 : END SUBROUTINE ddapc_control_create
741 :
742 : ! **************************************************************************************************
743 : !> \brief release the ddapc_restraint_type
744 : !> \param ddapc_restraint_control ...
745 : !> \par History
746 : !> 02.2006 created [Joost VandeVondele]
747 : ! **************************************************************************************************
748 18 : SUBROUTINE ddapc_control_release(ddapc_restraint_control)
749 : TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
750 :
751 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
752 18 : DEALLOCATE (ddapc_restraint_control%atoms)
753 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
754 18 : DEALLOCATE (ddapc_restraint_control%coeff)
755 18 : ddapc_restraint_control%strength = 0.0_dp
756 18 : ddapc_restraint_control%target = 0.0_dp
757 18 : ddapc_restraint_control%natoms = 0
758 18 : END SUBROUTINE ddapc_control_release
759 :
760 : ! **************************************************************************************************
761 : !> \brief create the s2_restraint_type
762 : !> \param s2_restraint_control ...
763 : !> \par History
764 : !> 03.2006 created [Joost VandeVondele]
765 : ! **************************************************************************************************
766 7354 : SUBROUTINE s2_control_create(s2_restraint_control)
767 : TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
768 :
769 7354 : s2_restraint_control%strength = 0.1_dp
770 : s2_restraint_control%s2_order_p = 0.0_dp
771 7354 : s2_restraint_control%functional_form = -1
772 7354 : s2_restraint_control%target = 1.0_dp
773 7354 : END SUBROUTINE s2_control_create
774 :
775 : ! **************************************************************************************************
776 : !> \brief release the s2_restraint_type
777 : !> \param s2_restraint_control ...
778 : !> \par History
779 : !> 03.2006 created [Joost VandeVondele]
780 : ! **************************************************************************************************
781 7354 : SUBROUTINE s2_control_release(s2_restraint_control)
782 : TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
783 :
784 7354 : s2_restraint_control%strength = 0.0_dp
785 7354 : s2_restraint_control%target = 0.0_dp
786 7354 : END SUBROUTINE s2_control_release
787 :
788 : ! **************************************************************************************************
789 : !> \brief allocates and perform a very basic initialization
790 : !> \param dft_control the object to create
791 : !> \par History
792 : !> 02.2003 created [fawzi]
793 : !> \author fawzi
794 : ! **************************************************************************************************
795 7354 : SUBROUTINE dft_control_create(dft_control)
796 : TYPE(dft_control_type), INTENT(OUT) :: dft_control
797 :
798 : NULLIFY (dft_control%xas_control)
799 : NULLIFY (dft_control%qs_control)
800 : NULLIFY (dft_control%tddfpt2_control)
801 : NULLIFY (dft_control%efield_fields)
802 : NULLIFY (dft_control%period_efield)
803 : NULLIFY (dft_control%admm_control)
804 : NULLIFY (dft_control%expot_control)
805 : NULLIFY (dft_control%maxwell_control)
806 : NULLIFY (dft_control%smeagol_control)
807 : NULLIFY (dft_control%rtp_control)
808 : NULLIFY (dft_control%sccs_control)
809 : NULLIFY (dft_control%probe)
810 : dft_control%do_sccs = .FALSE.
811 : dft_control%apply_embed_pot = .FALSE.
812 : dft_control%apply_dmfet_pot = .FALSE.
813 : dft_control%hairy_probes = .FALSE.
814 7354 : CALL qs_control_create(dft_control%qs_control)
815 7354 : CALL tddfpt2_control_create(dft_control%tddfpt2_control)
816 7354 : CALL smeagol_control_create(dft_control%smeagol_control)
817 7354 : END SUBROUTINE dft_control_create
818 :
819 : ! **************************************************************************************************
820 : !> \brief ...
821 : !> \param dft_control ...
822 : !> \par History
823 : !> 02.2003 created [fawzi]
824 : !> \author fawzi
825 : ! **************************************************************************************************
826 7354 : SUBROUTINE dft_control_release(dft_control)
827 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
828 :
829 : INTEGER :: i
830 :
831 7354 : CALL qs_control_release(dft_control%qs_control)
832 7354 : CALL tddfpt2_control_release(dft_control%tddfpt2_control)
833 7354 : IF (ASSOCIATED(dft_control%xas_control)) THEN
834 42 : CALL xas_control_release(dft_control%xas_control)
835 42 : DEALLOCATE (dft_control%xas_control)
836 : END IF
837 7354 : CALL admm_control_release(dft_control%admm_control)
838 7354 : CALL expot_control_release(dft_control%expot_control)
839 7354 : CALL maxwell_control_release(dft_control%maxwell_control)
840 7354 : CALL smeagol_control_release(dft_control%smeagol_control)
841 7354 : CALL efield_fields_release(dft_control%efield_fields)
842 7354 : IF (ASSOCIATED(dft_control%probe)) THEN
843 12 : DO i = 1, SIZE(dft_control%probe)
844 12 : DEALLOCATE (dft_control%probe(i)%atom_ids)
845 : END DO
846 4 : DEALLOCATE (dft_control%probe)
847 : END IF
848 7354 : IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
849 7354 : IF (ASSOCIATED(dft_control%period_efield)) THEN
850 76 : DEALLOCATE (dft_control%period_efield)
851 : END IF
852 7354 : IF (ASSOCIATED(dft_control%rtp_control)) THEN
853 248 : CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
854 248 : DEALLOCATE (dft_control%rtp_control)
855 : END IF
856 :
857 7354 : END SUBROUTINE dft_control_release
858 :
859 : ! **************************************************************************************************
860 : !> \brief ...
861 : !> \param qs_control ...
862 : ! **************************************************************************************************
863 7354 : SUBROUTINE qs_control_create(qs_control)
864 : TYPE(qs_control_type), POINTER :: qs_control
865 :
866 7354 : CPASSERT(.NOT. ASSOCIATED(qs_control))
867 29416 : ALLOCATE (qs_control)
868 :
869 : NULLIFY (qs_control%e_cutoff)
870 : NULLIFY (qs_control%gapw_control)
871 : NULLIFY (qs_control%mulliken_restraint_control)
872 : NULLIFY (qs_control%ddapc_restraint_control)
873 : NULLIFY (qs_control%s2_restraint_control)
874 : NULLIFY (qs_control%se_control)
875 : NULLIFY (qs_control%dftb_control)
876 : NULLIFY (qs_control%xtb_control)
877 : NULLIFY (qs_control%cdft_control)
878 : NULLIFY (qs_control%ddapc_restraint_control)
879 :
880 7354 : ALLOCATE (qs_control%mulliken_restraint_control)
881 7354 : CALL mulliken_control_create(qs_control%mulliken_restraint_control)
882 7354 : ALLOCATE (qs_control%s2_restraint_control)
883 7354 : CALL s2_control_create(qs_control%s2_restraint_control)
884 7354 : ALLOCATE (qs_control%gapw_control)
885 7354 : CALL se_control_create(qs_control%se_control)
886 7354 : CALL dftb_control_create(qs_control%dftb_control)
887 7354 : CALL xtb_control_create(qs_control%xtb_control)
888 22062 : ALLOCATE (qs_control%cdft_control)
889 7354 : CALL cdft_control_create(qs_control%cdft_control)
890 7354 : END SUBROUTINE qs_control_create
891 :
892 : ! **************************************************************************************************
893 : !> \brief ...
894 : !> \param qs_control ...
895 : ! **************************************************************************************************
896 7354 : SUBROUTINE qs_control_release(qs_control)
897 : TYPE(qs_control_type), POINTER :: qs_control
898 :
899 : INTEGER :: i
900 :
901 7354 : IF (ASSOCIATED(qs_control)) THEN
902 7354 : CALL mulliken_control_release(qs_control%mulliken_restraint_control)
903 7354 : DEALLOCATE (qs_control%mulliken_restraint_control)
904 7354 : CALL s2_control_release(qs_control%s2_restraint_control)
905 7354 : DEALLOCATE (qs_control%s2_restraint_control)
906 7354 : CALL se_control_release(qs_control%se_control)
907 7354 : CALL dftb_control_release(qs_control%dftb_control)
908 7354 : CALL xtb_control_release(qs_control%xtb_control)
909 7354 : IF (ASSOCIATED(qs_control%cdft_control)) THEN
910 7354 : CALL cdft_control_release(qs_control%cdft_control)
911 7354 : DEALLOCATE (qs_control%cdft_control)
912 : END IF
913 :
914 7354 : IF (ASSOCIATED(qs_control%e_cutoff)) THEN
915 7354 : DEALLOCATE (qs_control%e_cutoff)
916 : END IF
917 7354 : IF (ASSOCIATED(qs_control%gapw_control)) THEN
918 7354 : DEALLOCATE (qs_control%gapw_control)
919 : END IF
920 7354 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
921 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
922 32 : CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
923 : END DO
924 14 : DEALLOCATE (qs_control%ddapc_restraint_control)
925 : END IF
926 7354 : DEALLOCATE (qs_control)
927 : END IF
928 7354 : END SUBROUTINE qs_control_release
929 :
930 : ! **************************************************************************************************
931 : !> \brief allocate control options for Time-Dependent Density Functional Theory calculation
932 : !> \param tddfpt_control an object to create
933 : !> \par History
934 : !> * 05.2016 created [Sergey Chulkov]
935 : ! **************************************************************************************************
936 14708 : SUBROUTINE tddfpt2_control_create(tddfpt_control)
937 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
938 :
939 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
940 :
941 : INTEGER :: handle
942 :
943 7354 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
944 7354 : CALL timeset(routineN, handle)
945 :
946 7354 : ALLOCATE (tddfpt_control)
947 : tddfpt_control%do_soc = .FALSE.
948 :
949 7354 : CALL timestop(handle)
950 7354 : END SUBROUTINE tddfpt2_control_create
951 :
952 : ! **************************************************************************************************
953 : !> \brief release memory allocated for TDDFT control options
954 : !> \param tddfpt_control an object to release
955 : !> \par History
956 : !> * 05.2016 created [Sergey Chulkov]
957 : ! **************************************************************************************************
958 7354 : SUBROUTINE tddfpt2_control_release(tddfpt_control)
959 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
960 :
961 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'
962 :
963 : INTEGER :: handle
964 :
965 7354 : CALL timeset(routineN, handle)
966 :
967 7354 : IF (ASSOCIATED(tddfpt_control)) THEN
968 7354 : DEALLOCATE (tddfpt_control)
969 : END IF
970 :
971 7354 : CALL timestop(handle)
972 7354 : END SUBROUTINE tddfpt2_control_release
973 :
974 : ! **************************************************************************************************
975 : !> \brief ...
976 : !> \param proj_mo_list ...
977 : ! **************************************************************************************************
978 248 : SUBROUTINE proj_mo_list_release(proj_mo_list)
979 : TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
980 :
981 : INTEGER :: i, mo_ref_nbr
982 :
983 248 : IF (ASSOCIATED(proj_mo_list)) THEN
984 56 : DO i = 1, SIZE(proj_mo_list)
985 56 : IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
986 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) &
987 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
988 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
989 204 : DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
990 204 : CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
991 : END DO
992 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
993 : END IF
994 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) &
995 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
996 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) &
997 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
998 52 : DEALLOCATE (proj_mo_list(i)%proj_mo)
999 : END IF
1000 : END DO
1001 4 : DEALLOCATE (proj_mo_list)
1002 : END IF
1003 248 : END SUBROUTINE proj_mo_list_release
1004 :
1005 : ! **************************************************************************************************
1006 : !> \brief ...
1007 : !> \param efield_fields ...
1008 : ! **************************************************************************************************
1009 7354 : SUBROUTINE efield_fields_release(efield_fields)
1010 : TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1011 :
1012 : INTEGER :: i
1013 :
1014 7354 : IF (ASSOCIATED(efield_fields)) THEN
1015 524 : DO i = 1, SIZE(efield_fields)
1016 524 : IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1017 262 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1018 8 : DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1019 : END IF
1020 262 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1021 254 : DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1022 : END IF
1023 262 : IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) &
1024 262 : DEALLOCATE (efield_fields(i)%efield%polarisation)
1025 262 : DEALLOCATE (efield_fields(i)%efield)
1026 : END IF
1027 : END DO
1028 262 : DEALLOCATE (efield_fields)
1029 : END IF
1030 7354 : END SUBROUTINE efield_fields_release
1031 :
1032 : ! **************************************************************************************************
1033 : !> \brief ...
1034 : !> \param dftb_control ...
1035 : ! **************************************************************************************************
1036 7354 : SUBROUTINE dftb_control_create(dftb_control)
1037 : TYPE(dftb_control_type), POINTER :: dftb_control
1038 :
1039 7354 : CPASSERT(.NOT. ASSOCIATED(dftb_control))
1040 73540 : ALLOCATE (dftb_control)
1041 :
1042 : NULLIFY (dftb_control%sk_pair_list)
1043 7354 : END SUBROUTINE dftb_control_create
1044 :
1045 : ! **************************************************************************************************
1046 : !> \brief ...
1047 : !> \param dftb_control ...
1048 : ! **************************************************************************************************
1049 7354 : SUBROUTINE dftb_control_release(dftb_control)
1050 : TYPE(dftb_control_type), POINTER :: dftb_control
1051 :
1052 7354 : IF (ASSOCIATED(dftb_control)) THEN
1053 7354 : IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1054 222 : DEALLOCATE (dftb_control%sk_pair_list)
1055 : END IF
1056 7354 : DEALLOCATE (dftb_control)
1057 : END IF
1058 7354 : END SUBROUTINE dftb_control_release
1059 :
1060 : ! **************************************************************************************************
1061 : !> \brief ...
1062 : !> \param xtb_control ...
1063 : ! **************************************************************************************************
1064 7354 : SUBROUTINE xtb_control_create(xtb_control)
1065 : TYPE(xtb_control_type), POINTER :: xtb_control
1066 :
1067 7354 : CPASSERT(.NOT. ASSOCIATED(xtb_control))
1068 7354 : ALLOCATE (xtb_control)
1069 :
1070 : NULLIFY (xtb_control%kab_param)
1071 : NULLIFY (xtb_control%kab_vals)
1072 : NULLIFY (xtb_control%kab_types)
1073 : NULLIFY (xtb_control%nonbonded)
1074 : NULLIFY (xtb_control%rcpair)
1075 :
1076 7354 : END SUBROUTINE xtb_control_create
1077 :
1078 : ! **************************************************************************************************
1079 : !> \brief ...
1080 : !> \param xtb_control ...
1081 : ! **************************************************************************************************
1082 7354 : SUBROUTINE xtb_control_release(xtb_control)
1083 : TYPE(xtb_control_type), POINTER :: xtb_control
1084 :
1085 7354 : IF (ASSOCIATED(xtb_control)) THEN
1086 7354 : IF (ASSOCIATED(xtb_control%kab_param)) THEN
1087 2 : DEALLOCATE (xtb_control%kab_param)
1088 : END IF
1089 7354 : IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1090 2 : DEALLOCATE (xtb_control%kab_vals)
1091 : END IF
1092 7354 : IF (ASSOCIATED(xtb_control%kab_types)) THEN
1093 2 : DEALLOCATE (xtb_control%kab_types)
1094 : END IF
1095 7354 : IF (ASSOCIATED(xtb_control%rcpair)) THEN
1096 940 : DEALLOCATE (xtb_control%rcpair)
1097 : END IF
1098 7354 : IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1099 6 : CALL pair_potential_p_release(xtb_control%nonbonded)
1100 : END IF
1101 7354 : DEALLOCATE (xtb_control)
1102 : END IF
1103 7354 : END SUBROUTINE xtb_control_release
1104 :
1105 : ! **************************************************************************************************
1106 : !> \brief ...
1107 : !> \param se_control ...
1108 : ! **************************************************************************************************
1109 7354 : SUBROUTINE se_control_create(se_control)
1110 : TYPE(semi_empirical_control_type), POINTER :: se_control
1111 :
1112 7354 : CPASSERT(.NOT. ASSOCIATED(se_control))
1113 36770 : ALLOCATE (se_control)
1114 7354 : END SUBROUTINE se_control_create
1115 :
1116 : ! **************************************************************************************************
1117 : !> \brief ...
1118 : !> \param se_control ...
1119 : ! **************************************************************************************************
1120 7354 : SUBROUTINE se_control_release(se_control)
1121 : TYPE(semi_empirical_control_type), POINTER :: se_control
1122 :
1123 7354 : IF (ASSOCIATED(se_control)) THEN
1124 7354 : DEALLOCATE (se_control)
1125 : END IF
1126 7354 : END SUBROUTINE se_control_release
1127 :
1128 : ! **************************************************************************************************
1129 : !> \brief ...
1130 : !> \param admm_control ...
1131 : ! **************************************************************************************************
1132 446 : SUBROUTINE admm_control_create(admm_control)
1133 : TYPE(admm_control_type), POINTER :: admm_control
1134 :
1135 446 : CPASSERT(.NOT. ASSOCIATED(admm_control))
1136 2230 : ALLOCATE (admm_control)
1137 :
1138 446 : END SUBROUTINE admm_control_create
1139 :
1140 : ! **************************************************************************************************
1141 : !> \brief ...
1142 : !> \param admm_control ...
1143 : ! **************************************************************************************************
1144 7358 : SUBROUTINE admm_control_release(admm_control)
1145 : TYPE(admm_control_type), POINTER :: admm_control
1146 :
1147 7358 : IF (ASSOCIATED(admm_control)) THEN
1148 486 : DEALLOCATE (admm_control)
1149 : END IF
1150 7358 : END SUBROUTINE admm_control_release
1151 :
1152 : ! **************************************************************************************************
1153 : !> \brief ...
1154 : !> \param expot_control ...
1155 : ! **************************************************************************************************
1156 16 : SUBROUTINE expot_control_create(expot_control)
1157 : TYPE(expot_control_type), POINTER :: expot_control
1158 :
1159 16 : CPASSERT(.NOT. ASSOCIATED(expot_control))
1160 16 : ALLOCATE (expot_control)
1161 : expot_control%read_from_cube = .FALSE.
1162 : expot_control%maxwell_solver = .FALSE.
1163 16 : expot_control%static = .TRUE.
1164 16 : expot_control%scaling_factor = 1.0_dp
1165 :
1166 16 : END SUBROUTINE expot_control_create
1167 :
1168 : ! **************************************************************************************************
1169 : !> \brief ...
1170 : !> \param expot_control ...
1171 : ! **************************************************************************************************
1172 7354 : SUBROUTINE expot_control_release(expot_control)
1173 : TYPE(expot_control_type), POINTER :: expot_control
1174 :
1175 7354 : IF (ASSOCIATED(expot_control)) THEN
1176 16 : DEALLOCATE (expot_control)
1177 : END IF
1178 :
1179 7354 : END SUBROUTINE expot_control_release
1180 :
1181 : ! **************************************************************************************************
1182 : !> \brief ...
1183 : !> \param maxwell_control ...
1184 : ! **************************************************************************************************
1185 0 : SUBROUTINE maxwell_control_create(maxwell_control)
1186 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1187 :
1188 0 : CPASSERT(.NOT. ASSOCIATED(maxwell_control))
1189 0 : ALLOCATE (maxwell_control)
1190 :
1191 0 : END SUBROUTINE maxwell_control_create
1192 :
1193 : ! **************************************************************************************************
1194 : !> \brief ...
1195 : !> \param maxwell_control ...
1196 : ! **************************************************************************************************
1197 7354 : SUBROUTINE maxwell_control_release(maxwell_control)
1198 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1199 :
1200 7354 : IF (ASSOCIATED(maxwell_control)) THEN
1201 0 : DEALLOCATE (maxwell_control)
1202 : END IF
1203 :
1204 7354 : END SUBROUTINE maxwell_control_release
1205 :
1206 0 : END MODULE cp_control_types
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