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 pw grids
40 : ! **************************************************************************************************
41 : TYPE pw_grid_option
42 : LOGICAL :: spherical = .FALSE.
43 : LOGICAL :: fullspace = .FALSE.
44 : INTEGER, DIMENSION(2) :: distribution_layout = 0
45 : INTEGER :: blocked = 0
46 : END TYPE pw_grid_option
47 :
48 : ! **************************************************************************************************
49 : ! \brief parameters for EMD/RTP calculations involving MO projections
50 : ! **************************************************************************************************
51 : TYPE proj_mo_type
52 : INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
53 : INTEGER :: ref_mo_spin = 1
54 : INTEGER :: ref_nlumo = 0
55 : LOGICAL :: sum_on_all_ref = .FALSE.
56 : INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
57 : REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
58 : INTEGER :: td_mo_spin = 1
59 : LOGICAL :: sum_on_all_td = .FALSE.
60 : CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
61 : LOGICAL :: propagate_ref = .FALSE.
62 : TYPE(cp_fm_type), DIMENSION(:), &
63 : ALLOCATABLE :: mo_ref
64 : END TYPE proj_mo_type
65 :
66 : TYPE proj_mo_p_type
67 : TYPE(proj_mo_type), POINTER :: proj_mo => NULL()
68 : END TYPE proj_mo_p_type
69 :
70 : ! **************************************************************************************************
71 : ! \brief Control parameters for REAL_TIME_PROPAGATION calculations
72 : ! **************************************************************************************************
73 : TYPE rtp_control_type
74 : LOGICAL :: converged = .FALSE.
75 : REAL(KIND=dp) :: eps_ener = 0.0_dp
76 : INTEGER :: max_iter = 0
77 : INTEGER :: mat_exp = 0
78 : INTEGER :: propagator = 0
79 : LOGICAL :: fixed_ions = .FALSE.
80 : INTEGER :: rtp_method = rtp_method_tddft
81 : INTEGER :: rtbse_ham = rtp_bse_ham_G0W0
82 : INTEGER :: initial_wfn = 0
83 : REAL(dp) :: eps_exp = 0.0_dp
84 : LOGICAL :: initial_step = .FALSE.
85 : LOGICAL :: hfx_redistribute = .FALSE.
86 : INTEGER :: aspc_order = 0
87 : INTEGER :: sc_check_start = 0
88 : LOGICAL :: apply_wfn_mix_init_restart = .FALSE.
89 : LOGICAL :: apply_delta_pulse = .FALSE.
90 : LOGICAL :: apply_delta_pulse_mag = .FALSE.
91 : LOGICAL :: periodic = .FALSE.
92 : LOGICAL :: linear_scaling = .FALSE.
93 : LOGICAL :: write_restart = .FALSE.
94 : INTEGER :: mcweeny_max_iter = 0
95 : INTEGER :: acc_ref = 0
96 : REAL(dp) :: mcweeny_eps = 0.0_dp
97 : INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
98 : REAL(KIND=dp) :: delta_pulse_scale = 0.0_dp
99 : LOGICAL :: velocity_gauge = .FALSE.
100 : REAL(KIND=dp), DIMENSION(3) :: field = 0.0_dp
101 : REAL(KIND=dp), DIMENSION(3) :: vec_pot = 0.0_dp
102 : LOGICAL :: nl_gauge_transform = .FALSE.
103 : LOGICAL :: is_proj_mo = .FALSE.
104 : TYPE(proj_mo_p_type), DIMENSION(:), &
105 : POINTER :: proj_mo_list => NULL()
106 : END TYPE rtp_control_type
107 :
108 : ! **************************************************************************************************
109 : ! \brief Control parameters for DFTB calculations
110 : ! **************************************************************************************************
111 : TYPE dftb_control_type
112 : LOGICAL :: self_consistent = .FALSE.
113 : LOGICAL :: orthogonal_basis = .FALSE.
114 : LOGICAL :: dispersion = .FALSE.
115 : INTEGER :: dispersion_type = 0
116 : LOGICAL :: dftb3_diagonal = .FALSE.
117 : LOGICAL :: hb_sr_damp = .FALSE.
118 : REAL(KIND=dp) :: hb_sr_para = 0.0_dp
119 : REAL(KIND=dp) :: eps_disp = 0.0_dp
120 : REAL(KIND=dp) :: epscn = 0.0_dp
121 : REAL(KIND=dp) :: exp_pre = 0.0_dp
122 : REAL(KIND=dp) :: scaling = 0.0_dp
123 : REAL(KIND=dp) :: rcdisp = 0.0_dp
124 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
125 : REAL(KIND=dp), DIMENSION(4) :: sd3bj = 0.0_dp
126 : LOGICAL :: do_ewald = .FALSE.
127 : CHARACTER(LEN=default_path_length) :: sk_file_path = ""
128 : CHARACTER(LEN=default_path_length) :: sk_file_list = ""
129 : CHARACTER(LEN=default_string_length), &
130 : DIMENSION(:, :), POINTER :: sk_pair_list => NULL()
131 : CHARACTER(LEN=default_path_length) :: uff_force_field = ""
132 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
133 : END TYPE dftb_control_type
134 :
135 : ! **************************************************************************************************
136 : ! \brief Control parameters for xTB calculations
137 : ! **************************************************************************************************
138 : TYPE xtb_control_type
139 : !
140 : INTEGER :: gfn_type = 1
141 : !
142 : LOGICAL :: do_ewald = .FALSE.
143 : LOGICAL :: do_tblite = .FALSE.
144 : !
145 : INTEGER :: sto_ng = 0
146 : INTEGER :: h_sto_ng = 0
147 : INTEGER :: tblite_method = 0
148 : !
149 : INTEGER :: vdw_type = -1
150 : CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
151 : CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
152 : !
153 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
154 : REAL(KIND=dp) :: epscn = 0.0_dp
155 : REAL(KIND=dp) :: rcdisp = 0.0_dp
156 : REAL(KIND=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
157 : REAL(KIND=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
158 : !
159 : REAL(KIND=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
160 : REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp
161 : REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
162 : REAL(KIND=dp) :: ken = 0.0_dp
163 : REAL(KIND=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
164 : REAL(KIND=dp) :: ben = 0.0_dp
165 : REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
166 : REAL(KIND=dp) :: enscale = 0.0_dp
167 : !
168 : LOGICAL :: xb_interaction = .FALSE.
169 : LOGICAL :: do_nonbonded = .FALSE.
170 : LOGICAL :: coulomb_interaction = .FALSE.
171 : LOGICAL :: coulomb_lr = .FALSE.
172 : LOGICAL :: tb3_interaction = .FALSE.
173 : LOGICAL :: check_atomic_charges = .FALSE.
174 : LOGICAL :: var_dipole = .FALSE.
175 : !
176 : REAL(KIND=dp) :: xb_radius = 0.0_dp
177 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
178 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
179 : !
180 : CHARACTER(LEN=default_string_length), &
181 : DIMENSION(:, :), POINTER :: kab_param => NULL()
182 : INTEGER, DIMENSION(:, :), POINTER :: kab_types => NULL()
183 : INTEGER :: kab_nval = 0
184 : REAL, DIMENSION(:), POINTER :: kab_vals => NULL()
185 : !
186 : TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
187 : REAL(KIND=dp) :: eps_pair = 0.0_dp
188 : REAL(KIND=dp), DIMENSION(:, :), &
189 : POINTER :: rcpair => NULL()
190 : !
191 : ! SRB terms
192 : REAL(KIND=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
193 : REAL(KIND=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
194 : !
195 : ! EN shift in EEQ (molecular=1 or crystaline=2)
196 : INTEGER :: enshift_type = 1
197 : TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
198 : END TYPE xtb_control_type
199 :
200 : ! **************************************************************************************************
201 : ! \brief Control parameters for semi empirical calculations
202 : ! **************************************************************************************************
203 : TYPE semi_empirical_control_type
204 : LOGICAL :: orthogonal_basis = .FALSE.
205 : LOGICAL :: analytical_gradients = .FALSE.
206 : LOGICAL :: force_kdsod_EX = .FALSE.
207 : LOGICAL :: do_ewald = .FALSE., do_ewald_r3 = .FALSE., do_ewald_gks = .FALSE.
208 : INTEGER :: integral_screening = 0, periodic_type = 0
209 : INTEGER :: max_multipole = 0
210 : INTEGER :: ga_ncells = 0
211 : REAL(KIND=dp) :: delta = 0.0_dp
212 : ! Dispersion pair potential
213 : LOGICAL :: dispersion = .FALSE.
214 : REAL(KIND=dp) :: rcdisp = 0.0_dp
215 : REAL(KIND=dp) :: epscn = 0.0_dp
216 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
217 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
218 : ! Parameters controlling the evaluation of the integrals
219 : REAL(KIND=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
220 : REAL(KIND=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
221 : REAL(KIND=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
222 : REAL(KIND=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
223 : END TYPE semi_empirical_control_type
224 :
225 : ! **************************************************************************************************
226 : ! \brief Control parameters for GAPW method within QUICKSTEP ***
227 : ! **************************************************************************************************
228 : TYPE gapw_control_type
229 : INTEGER :: basis_1c = 0
230 : REAL(KIND=dp) :: eps_fit = 0.0_dp, &
231 : eps_iso = 0.0_dp, &
232 : eps_Vrho0 = 0.0_dp, &
233 : eps_svd = 0.0_dp, &
234 : eps_cpc = 0.0_dp
235 : INTEGER :: ladd_rho0 = 0, &
236 : lmax_rho0 = 0, &
237 : lmax_sphere = 0, &
238 : quadrature = 0
239 : LOGICAL :: lrho1_eq_lrho0 = .FALSE.
240 : LOGICAL :: alpha0_hard_from_input = .FALSE., &
241 : force_paw = .FALSE., &
242 : non_paw_atoms = .FALSE., &
243 : nopaw_as_gpw = .FALSE.
244 : REAL(KIND=dp) :: alpha0_hard = 0.0_dp
245 : REAL(KIND=dp) :: max_rad_local = 0.0_dp
246 : END TYPE gapw_control_type
247 :
248 : ! **************************************************************************************************
249 : ! \brief parameters for calculations involving a time dependent electric field
250 : ! **************************************************************************************************
251 : TYPE efield_type
252 : REAL(KIND=dp) :: actual_time = 0.0_dp
253 : REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation => NULL()
254 : INTEGER :: envelop_id = 0
255 : REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars => NULL()
256 : INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => NULL()
257 : REAL(KIND=dp) :: strength = 0.0_dp
258 : REAL(KIND=dp) :: phase_offset = 0.0_dp
259 : REAL(KIND=dp) :: wavelength = 0.0_dp
260 : REAL(KIND=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
261 : END TYPE efield_type
262 :
263 : TYPE efield_p_type
264 : TYPE(efield_type), POINTER :: efield => NULL()
265 : END TYPE efield_p_type
266 :
267 : ! **************************************************************************************************
268 : ! \brief parameters for calculations involving a time dependent electric field
269 : ! **************************************************************************************************
270 : TYPE period_efield_type
271 : LOGICAL :: displacement_field = .FALSE.
272 : REAL(KIND=dp), DIMENSION(3) :: polarisation = 0.0_dp
273 : REAL(KIND=dp), DIMENSION(3) :: d_filter = 0.0_dp
274 : REAL(KIND=dp) :: strength = 0.0_dp
275 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
276 : INTEGER :: start_frame = 0
277 : INTEGER :: end_frame = -1
278 : END TYPE period_efield_type
279 :
280 : ! **************************************************************************************************
281 : ! \brief some parameters useful for mulliken_restraints
282 : ! **************************************************************************************************
283 : TYPE mulliken_restraint_type
284 : REAL(KIND=dp) :: strength = 0.0_dp
285 : REAL(KIND=dp) :: TARGET = 0.0_dp
286 : INTEGER :: natoms = 0
287 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
288 : END TYPE mulliken_restraint_type
289 :
290 : ! **************************************************************************************************
291 : ! \brief some parameters useful for ddapc_restraints
292 : ! **************************************************************************************************
293 : TYPE ddapc_restraint_type
294 : INTEGER :: ref_count = 0
295 : REAL(KIND=dp) :: strength = 0.0_dp
296 : REAL(KIND=dp) :: TARGET = 0.0_dp
297 : REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
298 : INTEGER :: functional_form = 0
299 : INTEGER :: natoms = 0
300 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
301 : REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
302 : INTEGER :: density_type = 0
303 : END TYPE ddapc_restraint_type
304 :
305 : ! **************************************************************************************************
306 : ! \brief some parameters useful for s2_restraints
307 : ! **************************************************************************************************
308 : TYPE s2_restraint_type
309 : REAL(KIND=dp) :: strength = 0.0_dp
310 : REAL(KIND=dp) :: TARGET = 0.0_dp
311 : REAL(KIND=dp) :: s2_order_p = 0.0_dp
312 : INTEGER :: functional_form = 0
313 : END TYPE s2_restraint_type
314 :
315 : ! **************************************************************************************************
316 : ! \brief some parameters useful for auxiliary density matrix method
317 : ! **************************************************************************************************
318 : TYPE admm_block_type
319 : INTEGER, DIMENSION(:), ALLOCATABLE :: list
320 : END TYPE admm_block_type
321 :
322 : TYPE admm_control_type
323 : REAL(KIND=dp) :: eps_filter = 0.0_dp
324 : INTEGER :: admm_type = 0
325 : INTEGER :: purification_method = 0
326 : INTEGER :: method = 0
327 : LOGICAL :: charge_constrain = .FALSE.
328 : INTEGER :: scaling_model = 0
329 : INTEGER :: aux_exch_func = 0
330 : LOGICAL :: aux_exch_func_param = .FALSE.
331 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
332 : TYPE(admm_block_type), DIMENSION(:), &
333 : ALLOCATABLE :: blocks
334 : END TYPE admm_control_type
335 :
336 : ! **************************************************************************************************
337 : ! \brief Parameters for external potential
338 : ! **************************************************************************************************
339 : TYPE expot_control_type
340 : LOGICAL :: read_from_cube = .FALSE.
341 : LOGICAL :: maxwell_solver = .FALSE.
342 : LOGICAL :: static = .FALSE.
343 : REAL(KIND=dp) :: scaling_factor = 0.0_dp
344 : END TYPE expot_control_type
345 :
346 : ! **************************************************************************************************
347 : ! \brief Parameters useful for Maxwell equation evaluation of external potential
348 : ! **************************************************************************************************
349 : TYPE maxwell_control_type
350 : LOGICAL :: log_test = .FALSE.
351 : INTEGER :: int_test = 0
352 : REAL(KIND=dp) :: real_test = 0.0_dp
353 : END TYPE maxwell_control_type
354 :
355 : ! **************************************************************************************************
356 : ! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
357 : ! eps_pgf_orb: Cutoff value for the interaction of the primitive
358 : ! Gaussian-type functions (primitive basis functions).
359 : ! **************************************************************************************************
360 : TYPE qs_control_type
361 : INTEGER :: method_id = 0
362 : REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
363 : eps_kg_orb = 0.0_dp, &
364 : eps_pgf_orb = 0.0_dp, &
365 : eps_ppl = 0.0_dp, &
366 : eps_ppnl = 0.0_dp, &
367 : eps_rho_gspace = 0.0_dp, &
368 : eps_rho_rspace = 0.0_dp, &
369 : eps_filter_matrix = 0.0_dp, &
370 : eps_gvg_rspace = 0.0_dp, &
371 : progression_factor = 0.0_dp, &
372 : relative_cutoff = 0.0_dp
373 : LOGICAL :: do_almo_scf = .FALSE.
374 : LOGICAL :: do_ls_scf = .FALSE.
375 : LOGICAL :: do_kg = .FALSE.
376 : LOGICAL :: commensurate_mgrids = .FALSE.
377 : LOGICAL :: realspace_mgrids = .FALSE.
378 : LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
379 : LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
380 : LOGICAL :: lri_optbas = .FALSE.
381 : LOGICAL :: ofgpw = .FALSE.
382 : LOGICAL :: dftb = .FALSE.
383 : LOGICAL :: xtb = .FALSE.
384 : LOGICAL :: semi_empirical = .FALSE.
385 : LOGICAL :: mulliken_restraint = .FALSE.
386 : LOGICAL :: ddapc_restraint = .FALSE.
387 : LOGICAL :: ddapc_restraint_is_spin = .FALSE.
388 : LOGICAL :: ddapc_explicit_potential = .FALSE.
389 : LOGICAL :: cdft = .FALSE.
390 : LOGICAL :: et_coupling_calc = .FALSE.
391 : LOGICAL :: s2_restraint = .FALSE.
392 : INTEGER :: do_ppl_method = 0
393 : INTEGER :: wf_interpolation_method_nr = 0
394 : INTEGER :: wf_extrapolation_order = 0
395 : INTEGER :: periodicity = 0
396 : REAL(KIND=dp) :: pairlist_radius = 0.0_dp
397 : REAL(KIND=dp) :: cutoff = 0.0_dp
398 : REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
399 : TYPE(mulliken_restraint_type), &
400 : POINTER :: mulliken_restraint_control => NULL()
401 : TYPE(ddapc_restraint_type), &
402 : DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
403 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
404 : TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
405 : TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
406 : TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
407 : TYPE(semi_empirical_control_type), &
408 : POINTER :: se_control => NULL()
409 : TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
410 : TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
411 : LOGICAL :: skip_load_balance_distributed = .FALSE.
412 : ! Types of subsystems for embedding
413 : LOGICAL :: ref_embed_subsys = .FALSE.
414 : LOGICAL :: cluster_embed_subsys = .FALSE.
415 : LOGICAL :: high_level_embed_subsys = .FALSE.
416 : LOGICAL :: dfet_embedded = .FALSE.
417 : LOGICAL :: dmfet_embedded = .FALSE.
418 : END TYPE qs_control_type
419 :
420 : ! **************************************************************************************************
421 : ! \brief Control parameters for the SCCS models
422 : ! **************************************************************************************************
423 : TYPE sccs_control_type
424 : LOGICAL :: sccs_activated = .FALSE.
425 : INTEGER :: derivative_method = 0, &
426 : max_iter = 0, &
427 : method_id = 0
428 : REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
429 : beta = 0.0_dp, &
430 : beta_solvent = 0.0_dp, &
431 : delta_rho = 0.0_dp, &
432 : eps_sccs = 0.0_dp, &
433 : eps_scf = 0.0_dp, &
434 : epsilon_solvent = 0.0_dp, &
435 : gamma_solvent = 0.0_dp, &
436 : mixing = 0.0_dp, &
437 : rho_zero = 0.0_dp, &
438 : rho_max = 0.0_dp, &
439 : rho_min = 0.0_dp
440 : END TYPE sccs_control_type
441 :
442 : ! **************************************************************************************************
443 : ! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
444 : ! \par ATTRIBUTES
445 : ! \par NOTES
446 : ! **************************************************************************************************
447 : TYPE stda_control_type
448 : LOGICAL :: do_ewald = .FALSE.
449 : LOGICAL :: do_exchange = .FALSE.
450 : REAL(KIND=dp) :: hfx_fraction = 0.0_dp
451 : REAL(KIND=dp) :: eps_td_filter = 0.0_dp
452 : REAL(KIND=dp) :: mn_alpha = 0.0_dp
453 : REAL(KIND=dp) :: mn_beta = 0.0_dp
454 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
455 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
456 : END TYPE stda_control_type
457 :
458 : ! **************************************************************************************************
459 : ! \brief Control parameters for smeared occupation
460 : ! \par ATTRIBUTES
461 : ! \par NOTES
462 : ! **************************************************************************************************
463 : TYPE smeared_type
464 : REAL(KIND=dp), DIMENSION(:), POINTER :: fermia => NULL()
465 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: fermib => NULL()
466 : END TYPE smeared_type
467 :
468 : ! **************************************************************************************************
469 : ! \brief Control parameters for a Time-Dependent DFT calculation.
470 : ! **************************************************************************************************
471 : TYPE tddfpt2_control_type
472 : !> compute TDDFPT excitation energies and oscillator strengths
473 : LOGICAL :: enabled = .FALSE.
474 : !> number of excited states to converge
475 : INTEGER :: nstates = 0
476 : !> maximal number of iterations to be performed
477 : INTEGER :: niters = 0
478 : !> maximal number of Krylov space vectors
479 : INTEGER :: nkvs = 0
480 : !> number of unoccupied (virtual) molecular orbitals to consider
481 : INTEGER :: nlumo = 0
482 : !> minimal number of MPI processes to be used per excited state
483 : INTEGER :: nprocs = 0
484 : !> type of kernel function/approximation to use
485 : INTEGER :: kernel = 0
486 : !> for full kernel, do we have HFX/ADMM
487 : LOGICAL :: do_hfx = .FALSE.
488 : LOGICAL :: do_admm = .FALSE.
489 : !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
490 : LOGICAL :: do_hfxsr = .FALSE.
491 : LOGICAL :: hfxsr_re_int = .TRUE.
492 : INTEGER :: hfxsr_primbas = 0
493 : LOGICAL :: do_hfxlr = .FALSE.
494 : REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
495 : LOGICAL :: do_exck = .FALSE.
496 : !> options used in sTDA calculation (Kernel)
497 : TYPE(stda_control_type) :: stda_control = stda_control_type()
498 : !> algorithm to correct orbital energies
499 : INTEGER :: oe_corr = 0
500 : !> eigenvalue shifts
501 : REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
502 : !> target accuracy
503 : REAL(kind=dp) :: conv = 0.0_dp
504 : !> the smallest excitation amplitude to print
505 : REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
506 : !> threshold which controls when two wave functions considered to be orthogonal:
507 : !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
508 : REAL(kind=dp) :: orthogonal_eps = 0.0_dp
509 : !> read guess wave functions from restart file if exists
510 : LOGICAL :: is_restart = .FALSE.
511 : !> compute triplet excited states using spin-unpolarised molecular orbitals
512 : LOGICAL :: rks_triplets = .FALSE.
513 : !> local resolution of identity for Coulomb contribution
514 : LOGICAL :: do_lrigpw = .FALSE.
515 : !> smeared occupation
516 : LOGICAL :: do_smearing = .FALSE.
517 : ! automatic generation of auxiliary basis for LRI-TDDFT
518 : INTEGER :: auto_basis_p_lri_aux = 1
519 : !> use symmetric definition of ADMM Kernel correction
520 : LOGICAL :: admm_symm = .FALSE.
521 : !> Use/Ignore possible ADMM Kernel XC correction
522 : LOGICAL :: admm_xc_correction = .FALSE.
523 : ! Compute exciton descriptors
524 : LOGICAL :: do_exciton_descriptors = .FALSE.
525 : LOGICAL :: do_directional_exciton_descriptors = .FALSE.
526 : !
527 : ! DIPOLE_MOMENTS subsection
528 : !
529 : ! form of the dipole operator used to compute oscillator strengths
530 : INTEGER :: dipole_form = 0
531 : !> type of the reference point used for calculation of electrostatic dipole moments
532 : INTEGER :: dipole_reference = 0
533 : !> user-defined reference point
534 : REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
535 : !
536 : ! SOC subsection
537 : LOGICAL :: do_soc = .FALSE.
538 : !
539 : ! MGRID subsection
540 : !
541 : !> number of plain-wave grids
542 : INTEGER :: mgrid_ngrids = 0
543 : !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
544 : LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
545 : !> signals that MGRID section has been explicitly given. Other mgrid_* variables
546 : !> are not initialised when it is equal to .FALSE. as in this case the default
547 : !> set of plain-wave grids will be used
548 : LOGICAL :: mgrid_is_explicit = .FALSE.
549 : !> same as qs_control%realspace_mgrids
550 : LOGICAL :: mgrid_realspace_mgrids = .FALSE.
551 : !> do not perform load balancing
552 : LOGICAL :: mgrid_skip_load_balance = .FALSE.
553 : !> cutoff value at the finest grid level
554 : REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
555 : !> cutoff at the next grid level will be smaller then the cutoff
556 : !> at the current grid by this number of times
557 : REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
558 : !> cutoff that determines to which grid a particular Gaussian function will be mapped
559 : REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
560 : !> manually provided the list of cutoff values for each grid level
561 : !> (when it is null(), the cutoff values will be assigned automatically)
562 : REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
563 : !> Parameter for smeared occupation TDA
564 : TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => NULL()
565 : END TYPE tddfpt2_control_type
566 :
567 : ! **************************************************************************************************
568 : ! \brief Control parameters for a DFT calculation
569 : ! \par History
570 : ! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
571 : ! **************************************************************************************************
572 : TYPE dft_control_type
573 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
574 : TYPE(period_efield_type), POINTER :: period_efield => NULL()
575 : TYPE(qs_control_type), POINTER :: qs_control => NULL()
576 : TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
577 : TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
578 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
579 : TYPE(xas_control_type), POINTER :: xas_control => NULL()
580 : TYPE(expot_control_type), POINTER :: expot_control => NULL()
581 : TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
582 : TYPE(smeagol_control_type), POINTER :: smeagol_control => NULL()
583 : TYPE(efield_p_type), POINTER, &
584 : DIMENSION(:) :: efield_fields => NULL()
585 : INTEGER :: nspins = 0, &
586 : charge = 0, &
587 : multiplicity = 0, &
588 : sic_method_id = 0, &
589 : plus_u_method_id = 0, &
590 : dir_surf_dip = 0, &
591 : nimages = 1
592 : INTEGER :: sic_list_id = 0
593 : INTEGER :: auto_basis_ri_aux = 1, &
594 : auto_basis_aux_fit = 1, &
595 : auto_basis_lri_aux = 1, &
596 : auto_basis_p_lri_aux = 1, &
597 : auto_basis_ri_hxc = 1, &
598 : auto_basis_ri_xas = 1, &
599 : auto_basis_ri_hfx = 1
600 : REAL(KIND=dp) :: relax_multiplicity = 0.0_dp, &
601 : sic_scaling_a = 0.0_dp, &
602 : sic_scaling_b = 0.0_dp, &
603 : pos_dir_surf_dip = 0.0_dp
604 : LOGICAL :: do_xas_calculation = .FALSE., &
605 : do_xas_tdp_calculation = .FALSE., &
606 : drho_by_collocation = .FALSE., &
607 : use_kinetic_energy_density = .FALSE., &
608 : restricted = .FALSE., &
609 : roks = .FALSE., &
610 : uks = .FALSE., &
611 : lsd = .FALSE., &
612 : dft_plus_u = .FALSE., &
613 : apply_efield = .FALSE., &
614 : apply_efield_field = .FALSE., &
615 : apply_vector_potential = .FALSE., &
616 : apply_period_efield = .FALSE., &
617 : apply_external_potential = .FALSE., &
618 : eval_external_potential = .FALSE., &
619 : do_admm = .FALSE., &
620 : do_admm_dm = .FALSE., &
621 : do_admm_mo = .FALSE., &
622 : smear = .FALSE., &
623 : low_spin_roks = .FALSE., &
624 : apply_external_density = .FALSE., &
625 : read_external_density = .FALSE., &
626 : apply_external_vxc = .FALSE., &
627 : read_external_vxc = .FALSE., &
628 : correct_surf_dip = .FALSE., &
629 : surf_dip_correct_switch = .FALSE., &
630 : switch_surf_dip = .FALSE., &
631 : correct_el_density_dip = .FALSE., &
632 : do_sccs = .FALSE., &
633 : apply_embed_pot = .FALSE., &
634 : apply_dmfet_pot = .FALSE.
635 : END TYPE dft_control_type
636 :
637 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
638 :
639 : ! Public data types
640 :
641 : PUBLIC :: dft_control_type, &
642 : qs_control_type, &
643 : gapw_control_type, &
644 : tddfpt2_control_type, &
645 : proj_mo_type, &
646 : efield_type, &
647 : mulliken_restraint_type, &
648 : ddapc_restraint_type, &
649 : dftb_control_type, &
650 : xtb_control_type, &
651 : semi_empirical_control_type, &
652 : s2_restraint_type, &
653 : admm_control_type, &
654 : maxwell_control_type, &
655 : expot_control_type, &
656 : rtp_control_type, &
657 : sccs_control_type, &
658 : stda_control_type, &
659 : smeared_type
660 :
661 : ! Public subroutines
662 :
663 : PUBLIC :: dft_control_release, &
664 : dft_control_create, &
665 : admm_control_create, &
666 : admm_control_release, &
667 : maxwell_control_create, &
668 : expot_control_create, &
669 : ddapc_control_create
670 :
671 : CONTAINS
672 :
673 : ! **************************************************************************************************
674 : !> \brief create the mulliken_restraint_type
675 : !> \param mulliken_restraint_control ...
676 : !> \par History
677 : !> 02.2005 created [Joost VandeVondele]
678 : ! **************************************************************************************************
679 7324 : SUBROUTINE mulliken_control_create(mulliken_restraint_control)
680 : TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
681 :
682 7324 : mulliken_restraint_control%strength = 0.1_dp
683 7324 : mulliken_restraint_control%target = 1.0_dp
684 : mulliken_restraint_control%natoms = 0
685 : NULLIFY (mulliken_restraint_control%atoms)
686 7324 : END SUBROUTINE mulliken_control_create
687 :
688 : ! **************************************************************************************************
689 : !> \brief release the mulliken_restraint_type
690 : !> \param mulliken_restraint_control ...
691 : !> \par History
692 : !> 02.2005 created [Joost VandeVondele]
693 : ! **************************************************************************************************
694 7324 : SUBROUTINE mulliken_control_release(mulliken_restraint_control)
695 : TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
696 :
697 7324 : IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
698 2 : DEALLOCATE (mulliken_restraint_control%atoms)
699 7324 : mulliken_restraint_control%strength = 0.0_dp
700 7324 : mulliken_restraint_control%target = 0.0_dp
701 7324 : mulliken_restraint_control%natoms = 0
702 7324 : END SUBROUTINE mulliken_control_release
703 :
704 : ! **************************************************************************************************
705 : !> \brief create the ddapc_restraint_type
706 : !> \param ddapc_restraint_control ...
707 : !> \par History
708 : !> 02.2006 created [Joost VandeVondele]
709 : ! **************************************************************************************************
710 18 : SUBROUTINE ddapc_control_create(ddapc_restraint_control)
711 : TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
712 :
713 : ddapc_restraint_control%density_type = do_full_density
714 18 : ddapc_restraint_control%strength = 0.1_dp
715 : ddapc_restraint_control%ddapc_order_p = 0.0_dp
716 18 : ddapc_restraint_control%functional_form = -1
717 18 : ddapc_restraint_control%target = 1.0_dp
718 : ddapc_restraint_control%natoms = 0
719 : NULLIFY (ddapc_restraint_control%atoms)
720 : NULLIFY (ddapc_restraint_control%coeff)
721 :
722 18 : END SUBROUTINE ddapc_control_create
723 :
724 : ! **************************************************************************************************
725 : !> \brief release the ddapc_restraint_type
726 : !> \param ddapc_restraint_control ...
727 : !> \par History
728 : !> 02.2006 created [Joost VandeVondele]
729 : ! **************************************************************************************************
730 18 : SUBROUTINE ddapc_control_release(ddapc_restraint_control)
731 : TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
732 :
733 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
734 18 : DEALLOCATE (ddapc_restraint_control%atoms)
735 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
736 18 : DEALLOCATE (ddapc_restraint_control%coeff)
737 18 : ddapc_restraint_control%strength = 0.0_dp
738 18 : ddapc_restraint_control%target = 0.0_dp
739 18 : ddapc_restraint_control%natoms = 0
740 18 : END SUBROUTINE ddapc_control_release
741 :
742 : ! **************************************************************************************************
743 : !> \brief create the s2_restraint_type
744 : !> \param s2_restraint_control ...
745 : !> \par History
746 : !> 03.2006 created [Joost VandeVondele]
747 : ! **************************************************************************************************
748 7324 : SUBROUTINE s2_control_create(s2_restraint_control)
749 : TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
750 :
751 7324 : s2_restraint_control%strength = 0.1_dp
752 : s2_restraint_control%s2_order_p = 0.0_dp
753 7324 : s2_restraint_control%functional_form = -1
754 7324 : s2_restraint_control%target = 1.0_dp
755 7324 : END SUBROUTINE s2_control_create
756 :
757 : ! **************************************************************************************************
758 : !> \brief release the s2_restraint_type
759 : !> \param s2_restraint_control ...
760 : !> \par History
761 : !> 03.2006 created [Joost VandeVondele]
762 : ! **************************************************************************************************
763 7324 : SUBROUTINE s2_control_release(s2_restraint_control)
764 : TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
765 :
766 7324 : s2_restraint_control%strength = 0.0_dp
767 7324 : s2_restraint_control%target = 0.0_dp
768 7324 : END SUBROUTINE s2_control_release
769 :
770 : ! **************************************************************************************************
771 : !> \brief allocates and perform a very basic initialization
772 : !> \param dft_control the object to create
773 : !> \par History
774 : !> 02.2003 created [fawzi]
775 : !> \author fawzi
776 : ! **************************************************************************************************
777 7324 : SUBROUTINE dft_control_create(dft_control)
778 : TYPE(dft_control_type), INTENT(OUT) :: dft_control
779 :
780 : NULLIFY (dft_control%xas_control)
781 : NULLIFY (dft_control%qs_control)
782 : NULLIFY (dft_control%tddfpt2_control)
783 : NULLIFY (dft_control%efield_fields)
784 : NULLIFY (dft_control%period_efield)
785 : NULLIFY (dft_control%admm_control)
786 : NULLIFY (dft_control%expot_control)
787 : NULLIFY (dft_control%maxwell_control)
788 : NULLIFY (dft_control%smeagol_control)
789 : NULLIFY (dft_control%rtp_control)
790 : NULLIFY (dft_control%sccs_control)
791 : dft_control%do_sccs = .FALSE.
792 : dft_control%apply_embed_pot = .FALSE.
793 : dft_control%apply_dmfet_pot = .FALSE.
794 7324 : CALL qs_control_create(dft_control%qs_control)
795 7324 : CALL tddfpt2_control_create(dft_control%tddfpt2_control)
796 7324 : CALL smeagol_control_create(dft_control%smeagol_control)
797 7324 : END SUBROUTINE dft_control_create
798 :
799 : ! **************************************************************************************************
800 : !> \brief ...
801 : !> \param dft_control ...
802 : !> \par History
803 : !> 02.2003 created [fawzi]
804 : !> \author fawzi
805 : ! **************************************************************************************************
806 7324 : SUBROUTINE dft_control_release(dft_control)
807 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
808 :
809 7324 : CALL qs_control_release(dft_control%qs_control)
810 7324 : CALL tddfpt2_control_release(dft_control%tddfpt2_control)
811 7324 : IF (ASSOCIATED(dft_control%xas_control)) THEN
812 42 : CALL xas_control_release(dft_control%xas_control)
813 42 : DEALLOCATE (dft_control%xas_control)
814 : END IF
815 7324 : CALL admm_control_release(dft_control%admm_control)
816 7324 : CALL expot_control_release(dft_control%expot_control)
817 7324 : CALL maxwell_control_release(dft_control%maxwell_control)
818 7324 : CALL smeagol_control_release(dft_control%smeagol_control)
819 7324 : CALL efield_fields_release(dft_control%efield_fields)
820 7324 : IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
821 7324 : IF (ASSOCIATED(dft_control%period_efield)) THEN
822 76 : DEALLOCATE (dft_control%period_efield)
823 : END IF
824 7324 : IF (ASSOCIATED(dft_control%rtp_control)) THEN
825 248 : CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
826 248 : DEALLOCATE (dft_control%rtp_control)
827 : END IF
828 :
829 7324 : END SUBROUTINE dft_control_release
830 :
831 : ! **************************************************************************************************
832 : !> \brief ...
833 : !> \param qs_control ...
834 : ! **************************************************************************************************
835 7324 : SUBROUTINE qs_control_create(qs_control)
836 : TYPE(qs_control_type), POINTER :: qs_control
837 :
838 7324 : CPASSERT(.NOT. ASSOCIATED(qs_control))
839 29296 : ALLOCATE (qs_control)
840 :
841 : NULLIFY (qs_control%e_cutoff)
842 : NULLIFY (qs_control%gapw_control)
843 : NULLIFY (qs_control%mulliken_restraint_control)
844 : NULLIFY (qs_control%ddapc_restraint_control)
845 : NULLIFY (qs_control%s2_restraint_control)
846 : NULLIFY (qs_control%se_control)
847 : NULLIFY (qs_control%dftb_control)
848 : NULLIFY (qs_control%xtb_control)
849 : NULLIFY (qs_control%cdft_control)
850 : NULLIFY (qs_control%ddapc_restraint_control)
851 :
852 7324 : ALLOCATE (qs_control%mulliken_restraint_control)
853 7324 : CALL mulliken_control_create(qs_control%mulliken_restraint_control)
854 7324 : ALLOCATE (qs_control%s2_restraint_control)
855 7324 : CALL s2_control_create(qs_control%s2_restraint_control)
856 7324 : ALLOCATE (qs_control%gapw_control)
857 7324 : CALL se_control_create(qs_control%se_control)
858 7324 : CALL dftb_control_create(qs_control%dftb_control)
859 7324 : CALL xtb_control_create(qs_control%xtb_control)
860 21972 : ALLOCATE (qs_control%cdft_control)
861 7324 : CALL cdft_control_create(qs_control%cdft_control)
862 7324 : END SUBROUTINE qs_control_create
863 :
864 : ! **************************************************************************************************
865 : !> \brief ...
866 : !> \param qs_control ...
867 : ! **************************************************************************************************
868 7324 : SUBROUTINE qs_control_release(qs_control)
869 : TYPE(qs_control_type), POINTER :: qs_control
870 :
871 : INTEGER :: i
872 :
873 7324 : IF (ASSOCIATED(qs_control)) THEN
874 7324 : CALL mulliken_control_release(qs_control%mulliken_restraint_control)
875 7324 : DEALLOCATE (qs_control%mulliken_restraint_control)
876 7324 : CALL s2_control_release(qs_control%s2_restraint_control)
877 7324 : DEALLOCATE (qs_control%s2_restraint_control)
878 7324 : CALL se_control_release(qs_control%se_control)
879 7324 : CALL dftb_control_release(qs_control%dftb_control)
880 7324 : CALL xtb_control_release(qs_control%xtb_control)
881 7324 : IF (ASSOCIATED(qs_control%cdft_control)) THEN
882 7324 : CALL cdft_control_release(qs_control%cdft_control)
883 7324 : DEALLOCATE (qs_control%cdft_control)
884 : END IF
885 :
886 7324 : IF (ASSOCIATED(qs_control%e_cutoff)) THEN
887 7324 : DEALLOCATE (qs_control%e_cutoff)
888 : END IF
889 7324 : IF (ASSOCIATED(qs_control%gapw_control)) THEN
890 7324 : DEALLOCATE (qs_control%gapw_control)
891 : END IF
892 7324 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
893 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
894 32 : CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
895 : END DO
896 14 : DEALLOCATE (qs_control%ddapc_restraint_control)
897 : END IF
898 7324 : DEALLOCATE (qs_control)
899 : END IF
900 7324 : END SUBROUTINE qs_control_release
901 :
902 : ! **************************************************************************************************
903 : !> \brief allocate control options for Time-Dependent Density Functional Theory calculation
904 : !> \param tddfpt_control an object to create
905 : !> \par History
906 : !> * 05.2016 created [Sergey Chulkov]
907 : ! **************************************************************************************************
908 14648 : SUBROUTINE tddfpt2_control_create(tddfpt_control)
909 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
910 :
911 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
912 :
913 : INTEGER :: handle
914 :
915 7324 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
916 7324 : CALL timeset(routineN, handle)
917 :
918 7324 : ALLOCATE (tddfpt_control)
919 : tddfpt_control%do_soc = .FALSE.
920 :
921 7324 : CALL timestop(handle)
922 7324 : END SUBROUTINE tddfpt2_control_create
923 :
924 : ! **************************************************************************************************
925 : !> \brief release memory allocated for TDDFT control options
926 : !> \param tddfpt_control an object to release
927 : !> \par History
928 : !> * 05.2016 created [Sergey Chulkov]
929 : ! **************************************************************************************************
930 7324 : SUBROUTINE tddfpt2_control_release(tddfpt_control)
931 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
932 :
933 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'
934 :
935 : INTEGER :: handle
936 :
937 7324 : CALL timeset(routineN, handle)
938 :
939 7324 : IF (ASSOCIATED(tddfpt_control)) THEN
940 7324 : DEALLOCATE (tddfpt_control)
941 : END IF
942 :
943 7324 : CALL timestop(handle)
944 7324 : END SUBROUTINE tddfpt2_control_release
945 :
946 : ! **************************************************************************************************
947 : !> \brief ...
948 : !> \param proj_mo_list ...
949 : ! **************************************************************************************************
950 248 : SUBROUTINE proj_mo_list_release(proj_mo_list)
951 : TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
952 :
953 : INTEGER :: i, mo_ref_nbr
954 :
955 248 : IF (ASSOCIATED(proj_mo_list)) THEN
956 56 : DO i = 1, SIZE(proj_mo_list)
957 56 : IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
958 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) &
959 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
960 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
961 204 : DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
962 204 : CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
963 : END DO
964 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
965 : END IF
966 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) &
967 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
968 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) &
969 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
970 52 : DEALLOCATE (proj_mo_list(i)%proj_mo)
971 : END IF
972 : END DO
973 4 : DEALLOCATE (proj_mo_list)
974 : END IF
975 248 : END SUBROUTINE proj_mo_list_release
976 :
977 : ! **************************************************************************************************
978 : !> \brief ...
979 : !> \param efield_fields ...
980 : ! **************************************************************************************************
981 7324 : SUBROUTINE efield_fields_release(efield_fields)
982 : TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
983 :
984 : INTEGER :: i
985 :
986 7324 : IF (ASSOCIATED(efield_fields)) THEN
987 524 : DO i = 1, SIZE(efield_fields)
988 524 : IF (ASSOCIATED(efield_fields(i)%efield)) THEN
989 262 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
990 8 : DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
991 : END IF
992 262 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
993 254 : DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
994 : END IF
995 262 : IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) &
996 262 : DEALLOCATE (efield_fields(i)%efield%polarisation)
997 262 : DEALLOCATE (efield_fields(i)%efield)
998 : END IF
999 : END DO
1000 262 : DEALLOCATE (efield_fields)
1001 : END IF
1002 7324 : END SUBROUTINE efield_fields_release
1003 :
1004 : ! **************************************************************************************************
1005 : !> \brief ...
1006 : !> \param dftb_control ...
1007 : ! **************************************************************************************************
1008 7324 : SUBROUTINE dftb_control_create(dftb_control)
1009 : TYPE(dftb_control_type), POINTER :: dftb_control
1010 :
1011 7324 : CPASSERT(.NOT. ASSOCIATED(dftb_control))
1012 73240 : ALLOCATE (dftb_control)
1013 :
1014 : NULLIFY (dftb_control%sk_pair_list)
1015 7324 : END SUBROUTINE dftb_control_create
1016 :
1017 : ! **************************************************************************************************
1018 : !> \brief ...
1019 : !> \param dftb_control ...
1020 : ! **************************************************************************************************
1021 7324 : SUBROUTINE dftb_control_release(dftb_control)
1022 : TYPE(dftb_control_type), POINTER :: dftb_control
1023 :
1024 7324 : IF (ASSOCIATED(dftb_control)) THEN
1025 7324 : IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1026 222 : DEALLOCATE (dftb_control%sk_pair_list)
1027 : END IF
1028 7324 : DEALLOCATE (dftb_control)
1029 : END IF
1030 7324 : END SUBROUTINE dftb_control_release
1031 :
1032 : ! **************************************************************************************************
1033 : !> \brief ...
1034 : !> \param xtb_control ...
1035 : ! **************************************************************************************************
1036 7324 : SUBROUTINE xtb_control_create(xtb_control)
1037 : TYPE(xtb_control_type), POINTER :: xtb_control
1038 :
1039 7324 : CPASSERT(.NOT. ASSOCIATED(xtb_control))
1040 7324 : ALLOCATE (xtb_control)
1041 :
1042 : NULLIFY (xtb_control%kab_param)
1043 : NULLIFY (xtb_control%kab_vals)
1044 : NULLIFY (xtb_control%kab_types)
1045 : NULLIFY (xtb_control%nonbonded)
1046 : NULLIFY (xtb_control%rcpair)
1047 :
1048 7324 : END SUBROUTINE xtb_control_create
1049 :
1050 : ! **************************************************************************************************
1051 : !> \brief ...
1052 : !> \param xtb_control ...
1053 : ! **************************************************************************************************
1054 7324 : SUBROUTINE xtb_control_release(xtb_control)
1055 : TYPE(xtb_control_type), POINTER :: xtb_control
1056 :
1057 7324 : IF (ASSOCIATED(xtb_control)) THEN
1058 7324 : IF (ASSOCIATED(xtb_control%kab_param)) THEN
1059 2 : DEALLOCATE (xtb_control%kab_param)
1060 : END IF
1061 7324 : IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1062 2 : DEALLOCATE (xtb_control%kab_vals)
1063 : END IF
1064 7324 : IF (ASSOCIATED(xtb_control%kab_types)) THEN
1065 2 : DEALLOCATE (xtb_control%kab_types)
1066 : END IF
1067 7324 : IF (ASSOCIATED(xtb_control%rcpair)) THEN
1068 940 : DEALLOCATE (xtb_control%rcpair)
1069 : END IF
1070 7324 : IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1071 6 : CALL pair_potential_p_release(xtb_control%nonbonded)
1072 : END IF
1073 7324 : DEALLOCATE (xtb_control)
1074 : END IF
1075 7324 : END SUBROUTINE xtb_control_release
1076 :
1077 : ! **************************************************************************************************
1078 : !> \brief ...
1079 : !> \param se_control ...
1080 : ! **************************************************************************************************
1081 7324 : SUBROUTINE se_control_create(se_control)
1082 : TYPE(semi_empirical_control_type), POINTER :: se_control
1083 :
1084 7324 : CPASSERT(.NOT. ASSOCIATED(se_control))
1085 36620 : ALLOCATE (se_control)
1086 7324 : END SUBROUTINE se_control_create
1087 :
1088 : ! **************************************************************************************************
1089 : !> \brief ...
1090 : !> \param se_control ...
1091 : ! **************************************************************************************************
1092 7324 : SUBROUTINE se_control_release(se_control)
1093 : TYPE(semi_empirical_control_type), POINTER :: se_control
1094 :
1095 7324 : IF (ASSOCIATED(se_control)) THEN
1096 7324 : DEALLOCATE (se_control)
1097 : END IF
1098 7324 : END SUBROUTINE se_control_release
1099 :
1100 : ! **************************************************************************************************
1101 : !> \brief ...
1102 : !> \param admm_control ...
1103 : ! **************************************************************************************************
1104 446 : SUBROUTINE admm_control_create(admm_control)
1105 : TYPE(admm_control_type), POINTER :: admm_control
1106 :
1107 446 : CPASSERT(.NOT. ASSOCIATED(admm_control))
1108 2230 : ALLOCATE (admm_control)
1109 :
1110 446 : END SUBROUTINE admm_control_create
1111 :
1112 : ! **************************************************************************************************
1113 : !> \brief ...
1114 : !> \param admm_control ...
1115 : ! **************************************************************************************************
1116 7328 : SUBROUTINE admm_control_release(admm_control)
1117 : TYPE(admm_control_type), POINTER :: admm_control
1118 :
1119 7328 : IF (ASSOCIATED(admm_control)) THEN
1120 486 : DEALLOCATE (admm_control)
1121 : END IF
1122 7328 : END SUBROUTINE admm_control_release
1123 :
1124 : ! **************************************************************************************************
1125 : !> \brief ...
1126 : !> \param expot_control ...
1127 : ! **************************************************************************************************
1128 16 : SUBROUTINE expot_control_create(expot_control)
1129 : TYPE(expot_control_type), POINTER :: expot_control
1130 :
1131 16 : CPASSERT(.NOT. ASSOCIATED(expot_control))
1132 16 : ALLOCATE (expot_control)
1133 : expot_control%read_from_cube = .FALSE.
1134 : expot_control%maxwell_solver = .FALSE.
1135 16 : expot_control%static = .TRUE.
1136 16 : expot_control%scaling_factor = 1.0_dp
1137 :
1138 16 : END SUBROUTINE expot_control_create
1139 :
1140 : ! **************************************************************************************************
1141 : !> \brief ...
1142 : !> \param expot_control ...
1143 : ! **************************************************************************************************
1144 7324 : SUBROUTINE expot_control_release(expot_control)
1145 : TYPE(expot_control_type), POINTER :: expot_control
1146 :
1147 7324 : IF (ASSOCIATED(expot_control)) THEN
1148 16 : DEALLOCATE (expot_control)
1149 : END IF
1150 :
1151 7324 : END SUBROUTINE expot_control_release
1152 :
1153 : ! **************************************************************************************************
1154 : !> \brief ...
1155 : !> \param maxwell_control ...
1156 : ! **************************************************************************************************
1157 0 : SUBROUTINE maxwell_control_create(maxwell_control)
1158 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1159 :
1160 0 : CPASSERT(.NOT. ASSOCIATED(maxwell_control))
1161 0 : ALLOCATE (maxwell_control)
1162 :
1163 0 : END SUBROUTINE maxwell_control_create
1164 :
1165 : ! **************************************************************************************************
1166 : !> \brief ...
1167 : !> \param maxwell_control ...
1168 : ! **************************************************************************************************
1169 7324 : SUBROUTINE maxwell_control_release(maxwell_control)
1170 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1171 :
1172 7324 : IF (ASSOCIATED(maxwell_control)) THEN
1173 0 : DEALLOCATE (maxwell_control)
1174 : END IF
1175 :
1176 7324 : END SUBROUTINE maxwell_control_release
1177 :
1178 0 : END MODULE cp_control_types
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