Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 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 input_constants, ONLY: do_full_density
16 : USE kinds, ONLY: default_path_length,&
17 : default_string_length,&
18 : dp
19 : USE pair_potential_types, ONLY: pair_potential_p_release,&
20 : pair_potential_p_type
21 : USE qs_cdft_types, ONLY: cdft_control_create,&
22 : cdft_control_release,&
23 : cdft_control_type
24 : USE xas_control, ONLY: xas_control_release,&
25 : xas_control_type
26 : #include "./base/base_uses.f90"
27 :
28 : IMPLICIT NONE
29 :
30 : PRIVATE
31 :
32 : ! **************************************************************************************************
33 : ! \brief Control parameters for pw grids
34 : ! **************************************************************************************************
35 : TYPE pw_grid_option
36 : LOGICAL :: spherical = .FALSE.
37 : LOGICAL :: fullspace = .FALSE.
38 : INTEGER, DIMENSION(2) :: distribution_layout = 0
39 : INTEGER :: blocked = 0
40 : END TYPE pw_grid_option
41 : ! **************************************************************************************************
42 : ! \brief parameters for EMD/RTP calculations involving MO projections
43 : ! **************************************************************************************************
44 : TYPE proj_mo_type
45 : INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
46 : INTEGER :: ref_mo_spin = 1
47 : INTEGER :: ref_nlumo = 0
48 : LOGICAL :: sum_on_all_ref = .FALSE.
49 : INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
50 : REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
51 : INTEGER :: td_mo_spin = 1
52 : LOGICAL :: sum_on_all_td = .FALSE.
53 : CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
54 : LOGICAL :: propagate_ref = .FALSE.
55 : TYPE(cp_fm_type), DIMENSION(:), &
56 : ALLOCATABLE :: mo_ref
57 : END TYPE proj_mo_type
58 :
59 : TYPE proj_mo_p_type
60 : TYPE(proj_mo_type), POINTER :: proj_mo => NULL()
61 : END TYPE proj_mo_p_type
62 : ! **************************************************************************************************
63 : ! \brief Control parameters for REAL_TIME_PROPAGATION calculations
64 : ! **************************************************************************************************
65 : TYPE rtp_control_type
66 : LOGICAL :: converged = .FALSE.
67 : REAL(KIND=dp) :: eps_ener = 0.0_dp
68 : INTEGER :: max_iter = 0
69 : INTEGER :: mat_exp = 0
70 : INTEGER :: propagator = 0
71 : LOGICAL :: fixed_ions = .FALSE.
72 : INTEGER :: initial_wfn = 0
73 : REAL(dp) :: eps_exp = 0.0_dp
74 : LOGICAL :: initial_step = .FALSE.
75 : LOGICAL :: hfx_redistribute = .FALSE.
76 : INTEGER :: aspc_order = 0
77 : INTEGER :: sc_check_start = 0
78 : LOGICAL :: apply_wfn_mix_init_restart = .FALSE.
79 : LOGICAL :: apply_delta_pulse = .FALSE.
80 : LOGICAL :: apply_delta_pulse_mag = .FALSE.
81 : LOGICAL :: periodic = .FALSE.
82 : LOGICAL :: linear_scaling = .FALSE.
83 : LOGICAL :: write_restart = .FALSE.
84 : INTEGER :: mcweeny_max_iter = 0
85 : INTEGER :: acc_ref = 0
86 : REAL(dp) :: mcweeny_eps = 0.0_dp
87 : INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
88 : REAL(KIND=dp) :: delta_pulse_scale = 0.0_dp
89 : LOGICAL :: velocity_gauge = .FALSE.
90 : REAL(KIND=dp), DIMENSION(3) :: field = 0.0_dp
91 : REAL(KIND=dp), DIMENSION(3) :: vec_pot = 0.0_dp
92 : LOGICAL :: nl_gauge_transform = .FALSE.
93 : LOGICAL :: is_proj_mo = .FALSE.
94 : TYPE(proj_mo_p_type), DIMENSION(:), &
95 : POINTER :: proj_mo_list => NULL()
96 : END TYPE rtp_control_type
97 : ! **************************************************************************************************
98 : ! \brief Control parameters for DFTB calculations
99 : ! **************************************************************************************************
100 : TYPE dftb_control_type
101 : LOGICAL :: self_consistent = .FALSE.
102 : LOGICAL :: orthogonal_basis = .FALSE.
103 : LOGICAL :: dispersion = .FALSE.
104 : INTEGER :: dispersion_type = 0
105 : LOGICAL :: dftb3_diagonal = .FALSE.
106 : LOGICAL :: hb_sr_damp = .FALSE.
107 : REAL(KIND=dp) :: hb_sr_para = 0.0_dp
108 : REAL(KIND=dp) :: eps_disp = 0.0_dp
109 : REAL(KIND=dp) :: epscn = 0.0_dp
110 : REAL(KIND=dp) :: exp_pre = 0.0_dp
111 : REAL(KIND=dp) :: scaling = 0.0_dp
112 : REAL(KIND=dp) :: rcdisp = 0.0_dp
113 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
114 : REAL(KIND=dp), DIMENSION(4) :: sd3bj = 0.0_dp
115 : LOGICAL :: do_ewald = .FALSE.
116 : CHARACTER(LEN=default_path_length) :: sk_file_path = ""
117 : CHARACTER(LEN=default_path_length) :: sk_file_list = ""
118 : CHARACTER(LEN=default_string_length), &
119 : DIMENSION(:, :), POINTER :: sk_pair_list => NULL()
120 : CHARACTER(LEN=default_path_length) :: uff_force_field = ""
121 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
122 : END TYPE dftb_control_type
123 :
124 : ! **************************************************************************************************
125 : ! \brief Control parameters for xTB calculations
126 : ! **************************************************************************************************
127 : TYPE xtb_control_type
128 : !
129 : LOGICAL :: do_ewald = .FALSE.
130 : !
131 : INTEGER :: sto_ng = 0
132 : INTEGER :: h_sto_ng = 0
133 : !
134 : CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
135 : CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
136 : !
137 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
138 : REAL(KIND=dp) :: epscn = 0.0_dp
139 : REAL(KIND=dp) :: rcdisp = 0.0_dp
140 : REAL(KIND=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
141 : REAL(KIND=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
142 : !
143 : REAL(KIND=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
144 : REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp
145 : REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
146 : REAL(KIND=dp) :: ken = 0.0_dp
147 : REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
148 : !
149 : LOGICAL :: xb_interaction = .FALSE.
150 : LOGICAL :: do_nonbonded = .FALSE.
151 : LOGICAL :: coulomb_interaction = .FALSE.
152 : LOGICAL :: coulomb_lr = .FALSE.
153 : LOGICAL :: tb3_interaction = .FALSE.
154 : LOGICAL :: check_atomic_charges = .FALSE.
155 : LOGICAL :: old_coulomb_damping = .FALSE.
156 : !
157 : REAL(KIND=dp) :: xb_radius = 0.0_dp
158 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
159 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
160 : !
161 : CHARACTER(LEN=default_string_length), &
162 : DIMENSION(:, :), POINTER :: kab_param => NULL()
163 : INTEGER, DIMENSION(:, :), POINTER :: kab_types => NULL()
164 : INTEGER :: kab_nval = 0
165 : REAL, DIMENSION(:), POINTER :: kab_vals => NULL()
166 : !
167 : TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
168 : END TYPE xtb_control_type
169 :
170 : ! **************************************************************************************************
171 : ! \brief Control parameters for semi empirical calculations
172 : ! **************************************************************************************************
173 : TYPE semi_empirical_control_type
174 : LOGICAL :: orthogonal_basis = .FALSE.
175 : LOGICAL :: analytical_gradients = .FALSE.
176 : LOGICAL :: force_kdsod_EX = .FALSE.
177 : LOGICAL :: do_ewald = .FALSE., do_ewald_r3 = .FALSE., do_ewald_gks = .FALSE.
178 : INTEGER :: integral_screening = 0, periodic_type = 0
179 : INTEGER :: max_multipole = 0
180 : INTEGER :: ga_ncells = 0
181 : REAL(KIND=dp) :: delta = 0.0_dp
182 : ! Dispersion pair potential
183 : LOGICAL :: dispersion = .FALSE.
184 : REAL(KIND=dp) :: rcdisp = 0.0_dp
185 : REAL(KIND=dp) :: epscn = 0.0_dp
186 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
187 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
188 : ! Parameters controlling the evaluation of the integrals
189 : REAL(KIND=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
190 : REAL(KIND=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
191 : REAL(KIND=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
192 : REAL(KIND=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
193 : END TYPE semi_empirical_control_type
194 :
195 : ! **************************************************************************************************
196 : ! \brief Control parameters for GAPW method within QUICKSTEP ***
197 : ! **************************************************************************************************
198 : TYPE gapw_control_type
199 : INTEGER :: basis_1c = 0
200 : REAL(KIND=dp) :: eps_fit = 0.0_dp, &
201 : eps_iso = 0.0_dp, &
202 : eps_Vrho0 = 0.0_dp, &
203 : eps_svd = 0.0_dp, &
204 : eps_cpc = 0.0_dp
205 : INTEGER :: ladd_rho0 = 0, &
206 : lmax_rho0 = 0, &
207 : lmax_sphere = 0, &
208 : quadrature = 0
209 : LOGICAL :: lrho1_eq_lrho0 = .FALSE.
210 : LOGICAL :: alpha0_hard_from_input = .FALSE., &
211 : force_paw = .FALSE., &
212 : non_paw_atoms = .FALSE., &
213 : nopaw_as_gpw = .FALSE.
214 : REAL(KIND=dp) :: alpha0_hard = 0.0_dp
215 : REAL(KIND=dp) :: max_rad_local = 0.0_dp
216 : END TYPE gapw_control_type
217 : ! **************************************************************************************************
218 : ! \brief parameters for calculations involving a time dependent electric field
219 : ! **************************************************************************************************
220 : TYPE efield_type
221 : REAL(KIND=dp) :: actual_time = 0.0_dp
222 : REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation => NULL()
223 : INTEGER :: envelop_id = 0
224 : REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars => NULL()
225 : INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => NULL()
226 : REAL(KIND=dp) :: strength = 0.0_dp
227 : REAL(KIND=dp) :: phase_offset = 0.0_dp
228 : REAL(KIND=dp) :: wavelength = 0.0_dp
229 : REAL(KIND=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
230 : END TYPE efield_type
231 :
232 : TYPE efield_p_type
233 : TYPE(efield_type), POINTER :: efield => NULL()
234 : END TYPE efield_p_type
235 : ! **************************************************************************************************
236 : ! \brief parameters for calculations involving a time dependent electric field
237 : ! **************************************************************************************************
238 : TYPE period_efield_type
239 : LOGICAL :: displacement_field = .FALSE.
240 : REAL(KIND=dp), DIMENSION(3) :: polarisation = 0.0_dp
241 : REAL(KIND=dp), DIMENSION(3) :: d_filter = 0.0_dp
242 : REAL(KIND=dp) :: strength = 0.0_dp
243 : END TYPE period_efield_type
244 :
245 : ! **************************************************************************************************
246 : ! \brief some parameters useful for mulliken_restraints
247 : ! **************************************************************************************************
248 : TYPE mulliken_restraint_type
249 : REAL(KIND=dp) :: strength = 0.0_dp
250 : REAL(KIND=dp) :: TARGET = 0.0_dp
251 : INTEGER :: natoms = 0
252 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
253 : END TYPE mulliken_restraint_type
254 :
255 : ! **************************************************************************************************
256 : ! \brief some parameters useful for ddapc_restraints
257 : ! **************************************************************************************************
258 : TYPE ddapc_restraint_type
259 : INTEGER :: ref_count = 0
260 : REAL(KIND=dp) :: strength = 0.0_dp
261 : REAL(KIND=dp) :: TARGET = 0.0_dp
262 : REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
263 : INTEGER :: functional_form = 0
264 : INTEGER :: natoms = 0
265 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
266 : REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
267 : INTEGER :: density_type = 0
268 : END TYPE ddapc_restraint_type
269 :
270 : ! **************************************************************************************************
271 : ! \brief some parameters useful for s2_restraints
272 : ! **************************************************************************************************
273 : TYPE s2_restraint_type
274 : REAL(KIND=dp) :: strength = 0.0_dp
275 : REAL(KIND=dp) :: TARGET = 0.0_dp
276 : REAL(KIND=dp) :: s2_order_p = 0.0_dp
277 : INTEGER :: functional_form = 0
278 : END TYPE s2_restraint_type
279 :
280 : ! **************************************************************************************************
281 : ! \brief some parameters useful for auxiliary density matrix method
282 : ! **************************************************************************************************
283 : TYPE admm_block_type
284 : INTEGER, DIMENSION(:), ALLOCATABLE :: list
285 : END TYPE admm_block_type
286 :
287 : TYPE admm_control_type
288 : REAL(KIND=dp) :: eps_filter = 0.0_dp
289 : INTEGER :: admm_type = 0
290 : INTEGER :: purification_method = 0
291 : INTEGER :: method = 0
292 : LOGICAL :: charge_constrain = .FALSE.
293 : INTEGER :: scaling_model = 0
294 : INTEGER :: aux_exch_func = 0
295 : LOGICAL :: aux_exch_func_param = .FALSE.
296 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
297 : TYPE(admm_block_type), DIMENSION(:), &
298 : ALLOCATABLE :: blocks
299 : END TYPE admm_control_type
300 :
301 : ! **************************************************************************************************
302 : ! \brief Parameters for external potential
303 : ! **************************************************************************************************
304 : TYPE expot_control_type
305 : LOGICAL :: read_from_cube = .FALSE.
306 : LOGICAL :: maxwell_solver = .FALSE.
307 : LOGICAL :: static = .FALSE.
308 : REAL(KIND=dp) :: scaling_factor = 0.0_dp
309 : END TYPE expot_control_type
310 :
311 : ! **************************************************************************************************
312 : ! \brief Parameters useful for Maxwell equation evaluation of external potential
313 : ! **************************************************************************************************
314 : TYPE maxwell_control_type
315 : LOGICAL :: log_test = .FALSE.
316 : INTEGER :: int_test = 0
317 : REAL(KIND=dp) :: real_test = 0.0_dp
318 : END TYPE maxwell_control_type
319 :
320 : ! **************************************************************************************************
321 : ! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
322 : ! eps_pgf_orb: Cutoff value for the interaction of the primitive
323 : ! Gaussian-type functions (primitive basis functions).
324 : ! **************************************************************************************************
325 : TYPE qs_control_type
326 : INTEGER :: method_id = 0
327 : REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
328 : eps_kg_orb = 0.0_dp, &
329 : eps_pgf_orb = 0.0_dp, &
330 : eps_ppl = 0.0_dp, &
331 : eps_ppnl = 0.0_dp, &
332 : eps_rho_gspace = 0.0_dp, &
333 : eps_rho_rspace = 0.0_dp, &
334 : eps_filter_matrix = 0.0_dp, &
335 : eps_gvg_rspace = 0.0_dp, &
336 : progression_factor = 0.0_dp, &
337 : relative_cutoff = 0.0_dp
338 : LOGICAL :: do_almo_scf = .FALSE.
339 : LOGICAL :: do_ls_scf = .FALSE.
340 : LOGICAL :: do_kg = .FALSE.
341 : LOGICAL :: commensurate_mgrids = .FALSE.
342 : LOGICAL :: realspace_mgrids = .FALSE.
343 : LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
344 : LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
345 : LOGICAL :: lri_optbas = .FALSE.
346 : LOGICAL :: ofgpw = .FALSE.
347 : LOGICAL :: dftb = .FALSE.
348 : LOGICAL :: xtb = .FALSE.
349 : LOGICAL :: semi_empirical = .FALSE.
350 : LOGICAL :: mulliken_restraint = .FALSE.
351 : LOGICAL :: ddapc_restraint = .FALSE.
352 : LOGICAL :: ddapc_restraint_is_spin = .FALSE.
353 : LOGICAL :: ddapc_explicit_potential = .FALSE.
354 : LOGICAL :: cdft = .FALSE.
355 : LOGICAL :: et_coupling_calc = .FALSE.
356 : LOGICAL :: s2_restraint = .FALSE.
357 : INTEGER :: do_ppl_method = 0
358 : INTEGER :: wf_interpolation_method_nr = 0
359 : INTEGER :: wf_extrapolation_order = 0
360 : INTEGER :: periodicity = 0
361 : REAL(KIND=dp) :: pairlist_radius = 0.0_dp
362 : REAL(KIND=dp) :: cutoff = 0.0_dp
363 : REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
364 : TYPE(mulliken_restraint_type), &
365 : POINTER :: mulliken_restraint_control => NULL()
366 : TYPE(ddapc_restraint_type), &
367 : DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
368 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
369 : TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
370 : TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
371 : TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
372 : TYPE(semi_empirical_control_type), &
373 : POINTER :: se_control => NULL()
374 : TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
375 : TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
376 : LOGICAL :: skip_load_balance_distributed = .FALSE.
377 : ! Types of subsystems for embedding
378 : LOGICAL :: ref_embed_subsys = .FALSE.
379 : LOGICAL :: cluster_embed_subsys = .FALSE.
380 : LOGICAL :: high_level_embed_subsys = .FALSE.
381 : LOGICAL :: dfet_embedded = .FALSE.
382 : LOGICAL :: dmfet_embedded = .FALSE.
383 : END TYPE qs_control_type
384 :
385 : ! **************************************************************************************************
386 : ! \brief Control parameters for the SCCS models
387 : ! **************************************************************************************************
388 : TYPE sccs_control_type
389 : LOGICAL :: sccs_activated = .FALSE.
390 : INTEGER :: derivative_method = 0, &
391 : max_iter = 0, &
392 : method_id = 0
393 : REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
394 : beta = 0.0_dp, &
395 : beta_solvent = 0.0_dp, &
396 : delta_rho = 0.0_dp, &
397 : eps_sccs = 0.0_dp, &
398 : eps_scf = 0.0_dp, &
399 : epsilon_solvent = 0.0_dp, &
400 : gamma_solvent = 0.0_dp, &
401 : mixing = 0.0_dp, &
402 : rho_zero = 0.0_dp, &
403 : rho_max = 0.0_dp, &
404 : rho_min = 0.0_dp
405 : END TYPE sccs_control_type
406 :
407 : ! **************************************************************************************************
408 : ! \brief Control parameters for a TIME-DEPENDENT PERTURBATION calculation
409 : ! \par ATTRIBUTES
410 : ! - n_ev : number of eigenvalues to calculate
411 : ! - n_reortho : how many time to reorthogonalize (in the lanczos algorithm)
412 : ! - do_kernel : wether to evaluate the kernel (this is a debugging option)
413 : ! - res_etype : { SINGLET | TRIPLET } which excitations
414 : ! to calculate
415 : ! - lumos_eigenvalues : holds the eigenvalues of the lumos (if calculated in QS)
416 : !
417 : ! \par NOTES
418 : ! The lumos are helpful in choosing a initial vector for the TDDFPT
419 : ! calculation, since they can be used to construct the solutions of the
420 : ! TDDFPT operator without the perturbation kernel.
421 : ! **************************************************************************************************
422 : TYPE tddfpt_control_type
423 : TYPE(cp_fm_type), DIMENSION(:), &
424 : POINTER :: lumos => NULL()
425 : REAL(KIND=dp) :: tolerance = 0.0_dp
426 : INTEGER :: n_ev = 0
427 : INTEGER :: max_kv = 0
428 : INTEGER :: n_restarts = 0
429 : INTEGER :: n_reortho = 0
430 : LOGICAL :: do_kernel = .FALSE.
431 : LOGICAL :: lsd_singlets = .FALSE.
432 : LOGICAL :: invert_S = .FALSE.
433 : LOGICAL :: precond = .FALSE.
434 : LOGICAL :: drho_by_collocation = .FALSE.
435 : LOGICAL :: use_kinetic_energy_density = .FALSE.
436 : INTEGER :: res_etype = 0
437 : INTEGER :: diag_method = 0
438 : INTEGER :: oe_corr = 0
439 : INTEGER :: sic_method_id = 0
440 : INTEGER :: sic_list_id = 0
441 : REAL(KIND=dp) :: sic_scaling_a = 0.0_dp, sic_scaling_b = 0.0_dp
442 : REAL(KIND=dp), DIMENSION(:, :), &
443 : POINTER :: lumos_eigenvalues => NULL()
444 : END TYPE tddfpt_control_type
445 :
446 : ! **************************************************************************************************
447 : ! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
448 : ! \par ATTRIBUTES
449 : ! \par NOTES
450 : ! **************************************************************************************************
451 : TYPE stda_control_type
452 : LOGICAL :: do_ewald = .FALSE.
453 : LOGICAL :: do_exchange = .FALSE.
454 : REAL(KIND=dp) :: hfx_fraction = 0.0_dp
455 : REAL(KIND=dp) :: eps_td_filter = 0.0_dp
456 : REAL(KIND=dp) :: mn_alpha = 0.0_dp
457 : REAL(KIND=dp) :: mn_beta = 0.0_dp
458 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
459 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
460 : END TYPE stda_control_type
461 :
462 : ! **************************************************************************************************
463 : ! \brief Control parameters for a Time-Dependent DFT calculation.
464 : ! **************************************************************************************************
465 : TYPE tddfpt2_control_type
466 : !> compute TDDFPT excitation energies and oscillator strengths
467 : LOGICAL :: enabled = .FALSE.
468 : !> number of excited states to converge
469 : INTEGER :: nstates = 0
470 : !> maximal number of iterations to be performed
471 : INTEGER :: niters = 0
472 : !> maximal number of Krylov space vectors
473 : INTEGER :: nkvs = 0
474 : !> number of unoccupied (virtual) molecular orbitals to consider
475 : INTEGER :: nlumo = 0
476 : !> minimal number of MPI processes to be used per excited state
477 : INTEGER :: nprocs = 0
478 : !> type of kernel function/approximation to use
479 : INTEGER :: kernel = 0
480 : !> for full kernel, do we have HFX/ADMM
481 : LOGICAL :: do_hfx = .FALSE.
482 : LOGICAL :: do_admm = .FALSE.
483 : !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
484 : LOGICAL :: do_hfxsr = .FALSE.
485 : LOGICAL :: hfxsr_re_int = .TRUE.
486 : INTEGER :: hfxsr_primbas = 0
487 : LOGICAL :: do_hfxlr = .FALSE.
488 : REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
489 : LOGICAL :: do_exck = .FALSE.
490 : !> options used in sTDA calculation (Kernel)
491 : TYPE(stda_control_type) :: stda_control = stda_control_type()
492 : !> algorithm to correct orbital energies
493 : INTEGER :: oe_corr = 0
494 : !> eigenvalue shifts
495 : REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
496 : !> target accuracy
497 : REAL(kind=dp) :: conv = 0.0_dp
498 : !> the smallest excitation amplitude to print
499 : REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
500 : !> threshold which controls when two wave functions considered to be orthogonal:
501 : !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
502 : REAL(kind=dp) :: orthogonal_eps = 0.0_dp
503 : !> read guess wave functions from restart file if exists
504 : LOGICAL :: is_restart = .FALSE.
505 : !> compute triplet excited states using spin-unpolarised molecular orbitals
506 : LOGICAL :: rks_triplets = .FALSE.
507 : !> local resolution of identity for Coulomb contribution
508 : LOGICAL :: do_lrigpw = .FALSE.
509 : ! automatic generation of auxiliary basis for LRI-TDDFT
510 : INTEGER :: auto_basis_p_lri_aux = 1
511 : !> use symmetric definition of ADMM Kernel correction
512 : LOGICAL :: admm_symm = .FALSE.
513 : !> Use/Ignore possible ADMM Kernel XC correction
514 : LOGICAL :: admm_xc_correction = .FALSE.
515 : !
516 : ! DIPOLE_MOMENTS subsection
517 : !
518 : ! form of the dipole operator used to compute oscillator strengths
519 : INTEGER :: dipole_form = 0
520 : !> type of the reference point used for calculation of electrostatic dipole moments
521 : INTEGER :: dipole_reference = 0
522 : !> user-defined reference point
523 : REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
524 : !
525 : ! SOC subsection
526 : LOGICAL :: do_soc = .FALSE.
527 : !
528 : ! MGRID subsection
529 : !
530 : !> number of plain-wave grids
531 : INTEGER :: mgrid_ngrids = 0
532 : !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
533 : LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
534 : !> signals that MGRID section has been explicitly given. Other mgrid_* variables
535 : !> are not initialised when it is equal to .FALSE. as in this case the default
536 : !> set of plain-wave grids will be used
537 : LOGICAL :: mgrid_is_explicit = .FALSE.
538 : !> same as qs_control%realspace_mgrids
539 : LOGICAL :: mgrid_realspace_mgrids = .FALSE.
540 : !> do not perform load balancing
541 : LOGICAL :: mgrid_skip_load_balance = .FALSE.
542 : !> cutoff value at the finest grid level
543 : REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
544 : !> cutoff at the next grid level will be smaller then the cutoff
545 : !> at the current grid by this number of times
546 : REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
547 : !> cutoff that determines to which grid a particular Gaussian function will be mapped
548 : REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
549 : !> manually provided the list of cutoff values for each grid level
550 : !> (when it is null(), the cutoff values will be assigned automatically)
551 : REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
552 : END TYPE tddfpt2_control_type
553 :
554 : ! **************************************************************************************************
555 : ! \brief Control parameters for a DFT calculation
556 : ! \par History
557 : ! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
558 : ! **************************************************************************************************
559 : TYPE dft_control_type
560 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
561 : TYPE(period_efield_type), POINTER :: period_efield => NULL()
562 : TYPE(qs_control_type), POINTER :: qs_control => NULL()
563 : TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
564 : TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
565 : TYPE(tddfpt_control_type), POINTER :: tddfpt_control => NULL()
566 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
567 : TYPE(xas_control_type), POINTER :: xas_control => NULL()
568 : TYPE(expot_control_type), POINTER :: expot_control => NULL()
569 : TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
570 : TYPE(efield_p_type), POINTER, &
571 : DIMENSION(:) :: efield_fields => NULL()
572 : INTEGER :: nspins = 0, &
573 : charge = 0, &
574 : multiplicity = 0, &
575 : sic_method_id = 0, &
576 : plus_u_method_id = 0, &
577 : dir_surf_dip = 0, &
578 : nimages = 1
579 : INTEGER :: sic_list_id = 0
580 : INTEGER :: auto_basis_ri_aux = 1, &
581 : auto_basis_aux_fit = 1, &
582 : auto_basis_lri_aux = 1, &
583 : auto_basis_p_lri_aux = 1, &
584 : auto_basis_ri_hxc = 1, &
585 : auto_basis_ri_xas = 1, &
586 : auto_basis_ri_hfx = 1
587 : REAL(KIND=dp) :: relax_multiplicity = 0.0_dp, &
588 : sic_scaling_a = 0.0_dp, &
589 : sic_scaling_b = 0.0_dp, &
590 : pos_dir_surf_dip = 0.0_dp
591 : LOGICAL :: do_tddfpt_calculation = .FALSE., &
592 : do_xas_calculation = .FALSE., &
593 : do_xas_tdp_calculation = .FALSE., &
594 : drho_by_collocation = .FALSE., &
595 : use_kinetic_energy_density = .FALSE., &
596 : restricted = .FALSE., &
597 : roks = .FALSE., &
598 : uks = .FALSE., &
599 : lsd = .FALSE., &
600 : dft_plus_u = .FALSE., &
601 : apply_efield = .FALSE., &
602 : apply_efield_field = .FALSE., &
603 : apply_vector_potential = .FALSE., &
604 : apply_period_efield = .FALSE., &
605 : apply_external_potential = .FALSE., &
606 : eval_external_potential = .FALSE., &
607 : do_admm = .FALSE., &
608 : do_admm_dm = .FALSE., &
609 : do_admm_mo = .FALSE., &
610 : smear = .FALSE., &
611 : low_spin_roks = .FALSE., &
612 : apply_external_density = .FALSE., &
613 : read_external_density = .FALSE., &
614 : apply_external_vxc = .FALSE., &
615 : read_external_vxc = .FALSE., &
616 : correct_surf_dip = .FALSE., &
617 : surf_dip_correct_switch = .FALSE., &
618 : switch_surf_dip = .FALSE., &
619 : correct_el_density_dip = .FALSE., &
620 : do_sccs = .FALSE., &
621 : apply_embed_pot = .FALSE., &
622 : apply_dmfet_pot = .FALSE.
623 : END TYPE dft_control_type
624 :
625 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
626 :
627 : ! Public data types
628 :
629 : PUBLIC :: dft_control_type, &
630 : qs_control_type, &
631 : gapw_control_type, &
632 : tddfpt_control_type, &
633 : tddfpt2_control_type, &
634 : proj_mo_type, &
635 : efield_type, &
636 : mulliken_restraint_type, &
637 : ddapc_restraint_type, &
638 : dftb_control_type, &
639 : xtb_control_type, &
640 : semi_empirical_control_type, &
641 : s2_restraint_type, &
642 : admm_control_type, &
643 : maxwell_control_type, &
644 : expot_control_type, &
645 : rtp_control_type, &
646 : sccs_control_type, &
647 : stda_control_type
648 :
649 : ! Public subroutines
650 :
651 : PUBLIC :: dft_control_release, &
652 : dft_control_create, &
653 : tddfpt_control_create, &
654 : admm_control_create, &
655 : admm_control_release, &
656 : maxwell_control_create, &
657 : expot_control_create, &
658 : ddapc_control_create
659 :
660 : CONTAINS
661 :
662 : ! **************************************************************************************************
663 : !> \brief create the mulliken_restraint_type
664 : !> \param mulliken_restraint_control ...
665 : !> \par History
666 : !> 02.2005 created [Joost VandeVondele]
667 : ! **************************************************************************************************
668 6550 : SUBROUTINE mulliken_control_create(mulliken_restraint_control)
669 : TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
670 :
671 6550 : mulliken_restraint_control%strength = 0.1_dp
672 6550 : mulliken_restraint_control%target = 1.0_dp
673 : mulliken_restraint_control%natoms = 0
674 : NULLIFY (mulliken_restraint_control%atoms)
675 6550 : END SUBROUTINE mulliken_control_create
676 :
677 : ! **************************************************************************************************
678 : !> \brief release the mulliken_restraint_type
679 : !> \param mulliken_restraint_control ...
680 : !> \par History
681 : !> 02.2005 created [Joost VandeVondele]
682 : ! **************************************************************************************************
683 6550 : SUBROUTINE mulliken_control_release(mulliken_restraint_control)
684 : TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
685 :
686 6550 : IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
687 2 : DEALLOCATE (mulliken_restraint_control%atoms)
688 6550 : mulliken_restraint_control%strength = 0.0_dp
689 6550 : mulliken_restraint_control%target = 0.0_dp
690 6550 : mulliken_restraint_control%natoms = 0
691 6550 : END SUBROUTINE mulliken_control_release
692 :
693 : ! **************************************************************************************************
694 : !> \brief create the ddapc_restraint_type
695 : !> \param ddapc_restraint_control ...
696 : !> \par History
697 : !> 02.2006 created [Joost VandeVondele]
698 : ! **************************************************************************************************
699 18 : SUBROUTINE ddapc_control_create(ddapc_restraint_control)
700 : TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
701 :
702 : ddapc_restraint_control%density_type = do_full_density
703 18 : ddapc_restraint_control%strength = 0.1_dp
704 : ddapc_restraint_control%ddapc_order_p = 0.0_dp
705 18 : ddapc_restraint_control%functional_form = -1
706 18 : ddapc_restraint_control%target = 1.0_dp
707 : ddapc_restraint_control%natoms = 0
708 : NULLIFY (ddapc_restraint_control%atoms)
709 : NULLIFY (ddapc_restraint_control%coeff)
710 :
711 18 : END SUBROUTINE ddapc_control_create
712 :
713 : ! **************************************************************************************************
714 : !> \brief release the ddapc_restraint_type
715 : !> \param ddapc_restraint_control ...
716 : !> \par History
717 : !> 02.2006 created [Joost VandeVondele]
718 : ! **************************************************************************************************
719 18 : SUBROUTINE ddapc_control_release(ddapc_restraint_control)
720 : TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
721 :
722 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
723 18 : DEALLOCATE (ddapc_restraint_control%atoms)
724 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
725 18 : DEALLOCATE (ddapc_restraint_control%coeff)
726 18 : ddapc_restraint_control%strength = 0.0_dp
727 18 : ddapc_restraint_control%target = 0.0_dp
728 18 : ddapc_restraint_control%natoms = 0
729 18 : END SUBROUTINE ddapc_control_release
730 :
731 : ! **************************************************************************************************
732 : !> \brief create the s2_restraint_type
733 : !> \param s2_restraint_control ...
734 : !> \par History
735 : !> 03.2006 created [Joost VandeVondele]
736 : ! **************************************************************************************************
737 6550 : SUBROUTINE s2_control_create(s2_restraint_control)
738 : TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
739 :
740 6550 : s2_restraint_control%strength = 0.1_dp
741 : s2_restraint_control%s2_order_p = 0.0_dp
742 6550 : s2_restraint_control%functional_form = -1
743 6550 : s2_restraint_control%target = 1.0_dp
744 6550 : END SUBROUTINE s2_control_create
745 :
746 : ! **************************************************************************************************
747 : !> \brief release the s2_restraint_type
748 : !> \param s2_restraint_control ...
749 : !> \par History
750 : !> 03.2006 created [Joost VandeVondele]
751 : ! **************************************************************************************************
752 6550 : SUBROUTINE s2_control_release(s2_restraint_control)
753 : TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
754 :
755 6550 : s2_restraint_control%strength = 0.0_dp
756 6550 : s2_restraint_control%target = 0.0_dp
757 6550 : END SUBROUTINE s2_control_release
758 :
759 : ! **************************************************************************************************
760 : !> \brief allocates and perform a very basic initialization
761 : !> \param dft_control the object to create
762 : !> \par History
763 : !> 02.2003 created [fawzi]
764 : !> \author fawzi
765 : ! **************************************************************************************************
766 6550 : SUBROUTINE dft_control_create(dft_control)
767 : TYPE(dft_control_type), INTENT(OUT) :: dft_control
768 :
769 : NULLIFY (dft_control%xas_control)
770 : NULLIFY (dft_control%qs_control)
771 : NULLIFY (dft_control%tddfpt_control)
772 : NULLIFY (dft_control%tddfpt2_control)
773 : NULLIFY (dft_control%efield_fields)
774 : NULLIFY (dft_control%period_efield)
775 : NULLIFY (dft_control%admm_control)
776 : NULLIFY (dft_control%expot_control)
777 : NULLIFY (dft_control%maxwell_control)
778 : NULLIFY (dft_control%rtp_control)
779 : NULLIFY (dft_control%sccs_control)
780 : dft_control%do_sccs = .FALSE.
781 : dft_control%apply_embed_pot = .FALSE.
782 : dft_control%apply_dmfet_pot = .FALSE.
783 6550 : CALL qs_control_create(dft_control%qs_control)
784 6550 : CALL tddfpt2_control_create(dft_control%tddfpt2_control)
785 6550 : END SUBROUTINE dft_control_create
786 :
787 : ! **************************************************************************************************
788 : !> \brief ...
789 : !> \param dft_control ...
790 : !> \par History
791 : !> 02.2003 created [fawzi]
792 : !> \author fawzi
793 : ! **************************************************************************************************
794 6550 : SUBROUTINE dft_control_release(dft_control)
795 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
796 :
797 6550 : CALL qs_control_release(dft_control%qs_control)
798 6550 : CALL tddfpt_control_release(dft_control%tddfpt_control)
799 6550 : CALL tddfpt2_control_release(dft_control%tddfpt2_control)
800 6550 : IF (ASSOCIATED(dft_control%xas_control)) THEN
801 42 : CALL xas_control_release(dft_control%xas_control)
802 42 : DEALLOCATE (dft_control%xas_control)
803 : END IF
804 6550 : CALL admm_control_release(dft_control%admm_control)
805 6550 : CALL expot_control_release(dft_control%expot_control)
806 6550 : CALL maxwell_control_release(dft_control%maxwell_control)
807 6550 : CALL efield_fields_release(dft_control%efield_fields)
808 6550 : IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
809 6550 : IF (ASSOCIATED(dft_control%period_efield)) THEN
810 56 : DEALLOCATE (dft_control%period_efield)
811 : END IF
812 6550 : IF (ASSOCIATED(dft_control%rtp_control)) THEN
813 236 : CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
814 236 : DEALLOCATE (dft_control%rtp_control)
815 : END IF
816 :
817 6550 : END SUBROUTINE dft_control_release
818 :
819 : ! **************************************************************************************************
820 : !> \brief ...
821 : !> \param qs_control ...
822 : ! **************************************************************************************************
823 6550 : SUBROUTINE qs_control_create(qs_control)
824 : TYPE(qs_control_type), POINTER :: qs_control
825 :
826 6550 : CPASSERT(.NOT. ASSOCIATED(qs_control))
827 26200 : ALLOCATE (qs_control)
828 :
829 : NULLIFY (qs_control%e_cutoff)
830 : NULLIFY (qs_control%gapw_control)
831 : NULLIFY (qs_control%mulliken_restraint_control)
832 : NULLIFY (qs_control%ddapc_restraint_control)
833 : NULLIFY (qs_control%s2_restraint_control)
834 : NULLIFY (qs_control%se_control)
835 : NULLIFY (qs_control%dftb_control)
836 : NULLIFY (qs_control%xtb_control)
837 : NULLIFY (qs_control%cdft_control)
838 : NULLIFY (qs_control%ddapc_restraint_control)
839 :
840 6550 : ALLOCATE (qs_control%mulliken_restraint_control)
841 6550 : CALL mulliken_control_create(qs_control%mulliken_restraint_control)
842 6550 : ALLOCATE (qs_control%s2_restraint_control)
843 6550 : CALL s2_control_create(qs_control%s2_restraint_control)
844 6550 : ALLOCATE (qs_control%gapw_control)
845 6550 : CALL se_control_create(qs_control%se_control)
846 6550 : CALL dftb_control_create(qs_control%dftb_control)
847 6550 : CALL xtb_control_create(qs_control%xtb_control)
848 6550 : ALLOCATE (qs_control%cdft_control)
849 6550 : CALL cdft_control_create(qs_control%cdft_control)
850 6550 : END SUBROUTINE qs_control_create
851 :
852 : ! **************************************************************************************************
853 : !> \brief ...
854 : !> \param qs_control ...
855 : ! **************************************************************************************************
856 6550 : SUBROUTINE qs_control_release(qs_control)
857 : TYPE(qs_control_type), POINTER :: qs_control
858 :
859 : INTEGER :: i
860 :
861 6550 : IF (ASSOCIATED(qs_control)) THEN
862 6550 : CALL mulliken_control_release(qs_control%mulliken_restraint_control)
863 6550 : DEALLOCATE (qs_control%mulliken_restraint_control)
864 6550 : CALL s2_control_release(qs_control%s2_restraint_control)
865 6550 : DEALLOCATE (qs_control%s2_restraint_control)
866 6550 : CALL se_control_release(qs_control%se_control)
867 6550 : CALL dftb_control_release(qs_control%dftb_control)
868 6550 : CALL xtb_control_release(qs_control%xtb_control)
869 6550 : IF (ASSOCIATED(qs_control%cdft_control)) THEN
870 6550 : CALL cdft_control_release(qs_control%cdft_control)
871 6550 : DEALLOCATE (qs_control%cdft_control)
872 : END IF
873 :
874 6550 : IF (ASSOCIATED(qs_control%e_cutoff)) THEN
875 6550 : DEALLOCATE (qs_control%e_cutoff)
876 : END IF
877 6550 : IF (ASSOCIATED(qs_control%gapw_control)) THEN
878 6550 : DEALLOCATE (qs_control%gapw_control)
879 : END IF
880 6550 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
881 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
882 32 : CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
883 : END DO
884 14 : DEALLOCATE (qs_control%ddapc_restraint_control)
885 : END IF
886 6550 : DEALLOCATE (qs_control)
887 : END IF
888 6550 : END SUBROUTINE qs_control_release
889 :
890 : ! **************************************************************************************************
891 : !> \brief ...
892 : !> \param tddfpt_control ...
893 : ! **************************************************************************************************
894 12 : SUBROUTINE tddfpt_control_create(tddfpt_control)
895 : TYPE(tddfpt_control_type), POINTER :: tddfpt_control
896 :
897 12 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
898 12 : ALLOCATE (tddfpt_control)
899 : NULLIFY (tddfpt_control%lumos)
900 : NULLIFY (tddfpt_control%lumos_eigenvalues)
901 :
902 12 : END SUBROUTINE tddfpt_control_create
903 :
904 : ! **************************************************************************************************
905 : !> \brief ...
906 : !> \param tddfpt_control ...
907 : ! **************************************************************************************************
908 6550 : SUBROUTINE tddfpt_control_release(tddfpt_control)
909 : TYPE(tddfpt_control_type), POINTER :: tddfpt_control
910 :
911 6550 : IF (ASSOCIATED(tddfpt_control)) THEN
912 12 : CALL cp_fm_release(tddfpt_control%lumos)
913 12 : IF (ASSOCIATED(tddfpt_control%lumos_eigenvalues)) THEN
914 12 : DEALLOCATE (tddfpt_control%lumos_eigenvalues)
915 : END IF
916 12 : DEALLOCATE (tddfpt_control)
917 : END IF
918 6550 : END SUBROUTINE tddfpt_control_release
919 :
920 : ! **************************************************************************************************
921 : !> \brief allocate control options for Time-Dependent Density Functional Theory calculation
922 : !> \param tddfpt_control an object to create
923 : !> \par History
924 : !> * 05.2016 created [Sergey Chulkov]
925 : ! **************************************************************************************************
926 13100 : SUBROUTINE tddfpt2_control_create(tddfpt_control)
927 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
928 :
929 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
930 :
931 : INTEGER :: handle
932 :
933 6550 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
934 6550 : CALL timeset(routineN, handle)
935 :
936 6550 : ALLOCATE (tddfpt_control)
937 : tddfpt_control%do_soc = .FALSE.
938 :
939 6550 : CALL timestop(handle)
940 6550 : END SUBROUTINE tddfpt2_control_create
941 :
942 : ! **************************************************************************************************
943 : !> \brief release memory allocated for TDDFT control options
944 : !> \param tddfpt_control an object to release
945 : !> \par History
946 : !> * 05.2016 created [Sergey Chulkov]
947 : ! **************************************************************************************************
948 6550 : SUBROUTINE tddfpt2_control_release(tddfpt_control)
949 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
950 :
951 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'
952 :
953 : INTEGER :: handle
954 :
955 6550 : CALL timeset(routineN, handle)
956 :
957 6550 : IF (ASSOCIATED(tddfpt_control)) THEN
958 6550 : DEALLOCATE (tddfpt_control)
959 : END IF
960 :
961 6550 : CALL timestop(handle)
962 6550 : END SUBROUTINE tddfpt2_control_release
963 :
964 : ! **************************************************************************************************
965 : !> \brief ...
966 : !> \param proj_mo_list ...
967 : ! **************************************************************************************************
968 236 : SUBROUTINE proj_mo_list_release(proj_mo_list)
969 : TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
970 :
971 : INTEGER :: i, mo_ref_nbr
972 :
973 236 : IF (ASSOCIATED(proj_mo_list)) THEN
974 56 : DO i = 1, SIZE(proj_mo_list)
975 56 : IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
976 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) &
977 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
978 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
979 204 : DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
980 204 : CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
981 : END DO
982 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
983 : END IF
984 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) &
985 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
986 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) &
987 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
988 52 : DEALLOCATE (proj_mo_list(i)%proj_mo)
989 : END IF
990 : END DO
991 4 : DEALLOCATE (proj_mo_list)
992 : END IF
993 236 : END SUBROUTINE proj_mo_list_release
994 :
995 : ! **************************************************************************************************
996 : !> \brief ...
997 : !> \param efield_fields ...
998 : ! **************************************************************************************************
999 6550 : SUBROUTINE efield_fields_release(efield_fields)
1000 : TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1001 :
1002 : INTEGER :: i
1003 :
1004 6550 : IF (ASSOCIATED(efield_fields)) THEN
1005 488 : DO i = 1, SIZE(efield_fields)
1006 488 : IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1007 244 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1008 4 : DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1009 : END IF
1010 244 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1011 240 : DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1012 : END IF
1013 244 : IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) &
1014 244 : DEALLOCATE (efield_fields(i)%efield%polarisation)
1015 244 : DEALLOCATE (efield_fields(i)%efield)
1016 : END IF
1017 : END DO
1018 244 : DEALLOCATE (efield_fields)
1019 : END IF
1020 6550 : END SUBROUTINE efield_fields_release
1021 :
1022 : ! **************************************************************************************************
1023 : !> \brief ...
1024 : !> \param dftb_control ...
1025 : ! **************************************************************************************************
1026 6550 : SUBROUTINE dftb_control_create(dftb_control)
1027 : TYPE(dftb_control_type), POINTER :: dftb_control
1028 :
1029 6550 : CPASSERT(.NOT. ASSOCIATED(dftb_control))
1030 65500 : ALLOCATE (dftb_control)
1031 :
1032 : NULLIFY (dftb_control%sk_pair_list)
1033 6550 : END SUBROUTINE dftb_control_create
1034 :
1035 : ! **************************************************************************************************
1036 : !> \brief ...
1037 : !> \param dftb_control ...
1038 : ! **************************************************************************************************
1039 6550 : SUBROUTINE dftb_control_release(dftb_control)
1040 : TYPE(dftb_control_type), POINTER :: dftb_control
1041 :
1042 6550 : IF (ASSOCIATED(dftb_control)) THEN
1043 6550 : IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1044 222 : DEALLOCATE (dftb_control%sk_pair_list)
1045 : END IF
1046 6550 : DEALLOCATE (dftb_control)
1047 : END IF
1048 6550 : END SUBROUTINE dftb_control_release
1049 :
1050 : ! **************************************************************************************************
1051 : !> \brief ...
1052 : !> \param xtb_control ...
1053 : ! **************************************************************************************************
1054 6550 : SUBROUTINE xtb_control_create(xtb_control)
1055 : TYPE(xtb_control_type), POINTER :: xtb_control
1056 :
1057 6550 : CPASSERT(.NOT. ASSOCIATED(xtb_control))
1058 6550 : ALLOCATE (xtb_control)
1059 :
1060 : NULLIFY (xtb_control%kab_param)
1061 : NULLIFY (xtb_control%kab_vals)
1062 : NULLIFY (xtb_control%kab_types)
1063 : NULLIFY (xtb_control%nonbonded)
1064 :
1065 6550 : END SUBROUTINE xtb_control_create
1066 :
1067 : ! **************************************************************************************************
1068 : !> \brief ...
1069 : !> \param xtb_control ...
1070 : ! **************************************************************************************************
1071 6550 : SUBROUTINE xtb_control_release(xtb_control)
1072 : TYPE(xtb_control_type), POINTER :: xtb_control
1073 :
1074 6550 : IF (ASSOCIATED(xtb_control)) THEN
1075 6550 : IF (ASSOCIATED(xtb_control%kab_param)) THEN
1076 2 : DEALLOCATE (xtb_control%kab_param)
1077 : END IF
1078 6550 : IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1079 2 : DEALLOCATE (xtb_control%kab_vals)
1080 : END IF
1081 6550 : IF (ASSOCIATED(xtb_control%kab_types)) THEN
1082 2 : DEALLOCATE (xtb_control%kab_types)
1083 : END IF
1084 6550 : IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1085 6 : CALL pair_potential_p_release(xtb_control%nonbonded)
1086 : END IF
1087 6550 : DEALLOCATE (xtb_control)
1088 : END IF
1089 6550 : END SUBROUTINE xtb_control_release
1090 :
1091 : ! **************************************************************************************************
1092 : !> \brief ...
1093 : !> \param se_control ...
1094 : ! **************************************************************************************************
1095 6550 : SUBROUTINE se_control_create(se_control)
1096 : TYPE(semi_empirical_control_type), POINTER :: se_control
1097 :
1098 6550 : CPASSERT(.NOT. ASSOCIATED(se_control))
1099 32750 : ALLOCATE (se_control)
1100 6550 : END SUBROUTINE se_control_create
1101 :
1102 : ! **************************************************************************************************
1103 : !> \brief ...
1104 : !> \param se_control ...
1105 : ! **************************************************************************************************
1106 6550 : SUBROUTINE se_control_release(se_control)
1107 : TYPE(semi_empirical_control_type), POINTER :: se_control
1108 :
1109 6550 : IF (ASSOCIATED(se_control)) THEN
1110 6550 : DEALLOCATE (se_control)
1111 : END IF
1112 6550 : END SUBROUTINE se_control_release
1113 :
1114 : ! **************************************************************************************************
1115 : !> \brief ...
1116 : !> \param admm_control ...
1117 : ! **************************************************************************************************
1118 442 : SUBROUTINE admm_control_create(admm_control)
1119 : TYPE(admm_control_type), POINTER :: admm_control
1120 :
1121 442 : CPASSERT(.NOT. ASSOCIATED(admm_control))
1122 2210 : ALLOCATE (admm_control)
1123 :
1124 442 : END SUBROUTINE admm_control_create
1125 :
1126 : ! **************************************************************************************************
1127 : !> \brief ...
1128 : !> \param admm_control ...
1129 : ! **************************************************************************************************
1130 6554 : SUBROUTINE admm_control_release(admm_control)
1131 : TYPE(admm_control_type), POINTER :: admm_control
1132 :
1133 6554 : IF (ASSOCIATED(admm_control)) THEN
1134 482 : DEALLOCATE (admm_control)
1135 : END IF
1136 6554 : END SUBROUTINE admm_control_release
1137 :
1138 : ! **************************************************************************************************
1139 : !> \brief ...
1140 : !> \param expot_control ...
1141 : ! **************************************************************************************************
1142 16 : SUBROUTINE expot_control_create(expot_control)
1143 : TYPE(expot_control_type), POINTER :: expot_control
1144 :
1145 16 : CPASSERT(.NOT. ASSOCIATED(expot_control))
1146 16 : ALLOCATE (expot_control)
1147 : expot_control%read_from_cube = .FALSE.
1148 : expot_control%maxwell_solver = .FALSE.
1149 16 : expot_control%static = .TRUE.
1150 16 : expot_control%scaling_factor = 1.0_dp
1151 :
1152 16 : END SUBROUTINE expot_control_create
1153 :
1154 : ! **************************************************************************************************
1155 : !> \brief ...
1156 : !> \param expot_control ...
1157 : ! **************************************************************************************************
1158 6550 : SUBROUTINE expot_control_release(expot_control)
1159 : TYPE(expot_control_type), POINTER :: expot_control
1160 :
1161 6550 : IF (ASSOCIATED(expot_control)) THEN
1162 16 : DEALLOCATE (expot_control)
1163 : END IF
1164 :
1165 6550 : END SUBROUTINE expot_control_release
1166 :
1167 : ! **************************************************************************************************
1168 : !> \brief ...
1169 : !> \param maxwell_control ...
1170 : ! **************************************************************************************************
1171 0 : SUBROUTINE maxwell_control_create(maxwell_control)
1172 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1173 :
1174 0 : CPASSERT(.NOT. ASSOCIATED(maxwell_control))
1175 0 : ALLOCATE (maxwell_control)
1176 :
1177 0 : END SUBROUTINE maxwell_control_create
1178 :
1179 : ! **************************************************************************************************
1180 : !> \brief ...
1181 : !> \param maxwell_control ...
1182 : ! **************************************************************************************************
1183 6550 : SUBROUTINE maxwell_control_release(maxwell_control)
1184 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1185 :
1186 6550 : IF (ASSOCIATED(maxwell_control)) THEN
1187 0 : DEALLOCATE (maxwell_control)
1188 : END IF
1189 :
1190 6550 : END SUBROUTINE maxwell_control_release
1191 :
1192 0 : END MODULE cp_control_types
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