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 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 : ! \brief parameters for EMD/RTP calculations involving MO projections
49 : ! **************************************************************************************************
50 : TYPE proj_mo_type
51 : INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
52 : INTEGER :: ref_mo_spin = 1
53 : INTEGER :: ref_nlumo = 0
54 : LOGICAL :: sum_on_all_ref = .FALSE.
55 : INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
56 : REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
57 : INTEGER :: td_mo_spin = 1
58 : LOGICAL :: sum_on_all_td = .FALSE.
59 : CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
60 : LOGICAL :: propagate_ref = .FALSE.
61 : TYPE(cp_fm_type), DIMENSION(:), &
62 : ALLOCATABLE :: mo_ref
63 : END TYPE proj_mo_type
64 :
65 : TYPE proj_mo_p_type
66 : TYPE(proj_mo_type), POINTER :: proj_mo => NULL()
67 : END TYPE proj_mo_p_type
68 : ! **************************************************************************************************
69 : ! \brief Control parameters for REAL_TIME_PROPAGATION calculations
70 : ! **************************************************************************************************
71 : TYPE rtp_control_type
72 : LOGICAL :: converged = .FALSE.
73 : REAL(KIND=dp) :: eps_ener = 0.0_dp
74 : INTEGER :: max_iter = 0
75 : INTEGER :: mat_exp = 0
76 : INTEGER :: propagator = 0
77 : LOGICAL :: fixed_ions = .FALSE.
78 : INTEGER :: rtp_method = rtp_method_tddft
79 : INTEGER :: rtbse_ham = rtp_bse_ham_G0W0
80 : INTEGER :: initial_wfn = 0
81 : REAL(dp) :: eps_exp = 0.0_dp
82 : LOGICAL :: initial_step = .FALSE.
83 : LOGICAL :: hfx_redistribute = .FALSE.
84 : INTEGER :: aspc_order = 0
85 : INTEGER :: sc_check_start = 0
86 : LOGICAL :: apply_wfn_mix_init_restart = .FALSE.
87 : LOGICAL :: apply_delta_pulse = .FALSE.
88 : LOGICAL :: apply_delta_pulse_mag = .FALSE.
89 : LOGICAL :: periodic = .FALSE.
90 : LOGICAL :: linear_scaling = .FALSE.
91 : LOGICAL :: write_restart = .FALSE.
92 : INTEGER :: mcweeny_max_iter = 0
93 : INTEGER :: acc_ref = 0
94 : REAL(dp) :: mcweeny_eps = 0.0_dp
95 : INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
96 : REAL(KIND=dp) :: delta_pulse_scale = 0.0_dp
97 : LOGICAL :: velocity_gauge = .FALSE.
98 : REAL(KIND=dp), DIMENSION(3) :: field = 0.0_dp
99 : REAL(KIND=dp), DIMENSION(3) :: vec_pot = 0.0_dp
100 : LOGICAL :: nl_gauge_transform = .FALSE.
101 : LOGICAL :: is_proj_mo = .FALSE.
102 : TYPE(proj_mo_p_type), DIMENSION(:), &
103 : POINTER :: proj_mo_list => NULL()
104 : END TYPE rtp_control_type
105 : ! **************************************************************************************************
106 : ! \brief Control parameters for DFTB calculations
107 : ! **************************************************************************************************
108 : TYPE dftb_control_type
109 : LOGICAL :: self_consistent = .FALSE.
110 : LOGICAL :: orthogonal_basis = .FALSE.
111 : LOGICAL :: dispersion = .FALSE.
112 : INTEGER :: dispersion_type = 0
113 : LOGICAL :: dftb3_diagonal = .FALSE.
114 : LOGICAL :: hb_sr_damp = .FALSE.
115 : REAL(KIND=dp) :: hb_sr_para = 0.0_dp
116 : REAL(KIND=dp) :: eps_disp = 0.0_dp
117 : REAL(KIND=dp) :: epscn = 0.0_dp
118 : REAL(KIND=dp) :: exp_pre = 0.0_dp
119 : REAL(KIND=dp) :: scaling = 0.0_dp
120 : REAL(KIND=dp) :: rcdisp = 0.0_dp
121 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
122 : REAL(KIND=dp), DIMENSION(4) :: sd3bj = 0.0_dp
123 : LOGICAL :: do_ewald = .FALSE.
124 : CHARACTER(LEN=default_path_length) :: sk_file_path = ""
125 : CHARACTER(LEN=default_path_length) :: sk_file_list = ""
126 : CHARACTER(LEN=default_string_length), &
127 : DIMENSION(:, :), POINTER :: sk_pair_list => NULL()
128 : CHARACTER(LEN=default_path_length) :: uff_force_field = ""
129 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
130 : END TYPE dftb_control_type
131 :
132 : ! **************************************************************************************************
133 : ! \brief Control parameters for xTB calculations
134 : ! **************************************************************************************************
135 : TYPE xtb_control_type
136 : !
137 : INTEGER :: gfn_type = 1
138 : !
139 : LOGICAL :: do_ewald = .FALSE.
140 : !
141 : INTEGER :: sto_ng = 0
142 : INTEGER :: h_sto_ng = 0
143 : !
144 : INTEGER :: vdw_type = -1
145 : CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
146 : CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
147 : !
148 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
149 : REAL(KIND=dp) :: epscn = 0.0_dp
150 : REAL(KIND=dp) :: rcdisp = 0.0_dp
151 : REAL(KIND=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
152 : REAL(KIND=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
153 : !
154 : REAL(KIND=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
155 : REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp
156 : REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
157 : REAL(KIND=dp) :: ken = 0.0_dp
158 : REAL(KIND=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
159 : REAL(KIND=dp) :: ben = 0.0_dp
160 : REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
161 : REAL(KIND=dp) :: enscale = 0.0_dp
162 : !
163 : LOGICAL :: xb_interaction = .FALSE.
164 : LOGICAL :: do_nonbonded = .FALSE.
165 : LOGICAL :: coulomb_interaction = .FALSE.
166 : LOGICAL :: coulomb_lr = .FALSE.
167 : LOGICAL :: tb3_interaction = .FALSE.
168 : LOGICAL :: check_atomic_charges = .FALSE.
169 : !
170 : REAL(KIND=dp) :: xb_radius = 0.0_dp
171 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
172 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
173 : !
174 : CHARACTER(LEN=default_string_length), &
175 : DIMENSION(:, :), POINTER :: kab_param => NULL()
176 : INTEGER, DIMENSION(:, :), POINTER :: kab_types => NULL()
177 : INTEGER :: kab_nval = 0
178 : REAL, DIMENSION(:), POINTER :: kab_vals => NULL()
179 : !
180 : TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
181 : REAL(KIND=dp) :: eps_pair = 0.0_dp
182 : REAL(KIND=dp), DIMENSION(:, :), &
183 : POINTER :: rcpair => NULL()
184 : !
185 : ! SRB terms
186 : REAL(KIND=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
187 : REAL(KIND=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
188 : !
189 : ! EN shift in EEQ (molecular=1 or crystaline=2)
190 : INTEGER :: enshift_type = 1
191 : TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
192 : END TYPE xtb_control_type
193 :
194 : ! **************************************************************************************************
195 : ! \brief Control parameters for semi empirical calculations
196 : ! **************************************************************************************************
197 : TYPE semi_empirical_control_type
198 : LOGICAL :: orthogonal_basis = .FALSE.
199 : LOGICAL :: analytical_gradients = .FALSE.
200 : LOGICAL :: force_kdsod_EX = .FALSE.
201 : LOGICAL :: do_ewald = .FALSE., do_ewald_r3 = .FALSE., do_ewald_gks = .FALSE.
202 : INTEGER :: integral_screening = 0, periodic_type = 0
203 : INTEGER :: max_multipole = 0
204 : INTEGER :: ga_ncells = 0
205 : REAL(KIND=dp) :: delta = 0.0_dp
206 : ! Dispersion pair potential
207 : LOGICAL :: dispersion = .FALSE.
208 : REAL(KIND=dp) :: rcdisp = 0.0_dp
209 : REAL(KIND=dp) :: epscn = 0.0_dp
210 : REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
211 : CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
212 : ! Parameters controlling the evaluation of the integrals
213 : REAL(KIND=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
214 : REAL(KIND=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
215 : REAL(KIND=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
216 : REAL(KIND=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
217 : END TYPE semi_empirical_control_type
218 :
219 : ! **************************************************************************************************
220 : ! \brief Control parameters for GAPW method within QUICKSTEP ***
221 : ! **************************************************************************************************
222 : TYPE gapw_control_type
223 : INTEGER :: basis_1c = 0
224 : REAL(KIND=dp) :: eps_fit = 0.0_dp, &
225 : eps_iso = 0.0_dp, &
226 : eps_Vrho0 = 0.0_dp, &
227 : eps_svd = 0.0_dp, &
228 : eps_cpc = 0.0_dp
229 : INTEGER :: ladd_rho0 = 0, &
230 : lmax_rho0 = 0, &
231 : lmax_sphere = 0, &
232 : quadrature = 0
233 : LOGICAL :: lrho1_eq_lrho0 = .FALSE.
234 : LOGICAL :: alpha0_hard_from_input = .FALSE., &
235 : force_paw = .FALSE., &
236 : non_paw_atoms = .FALSE., &
237 : nopaw_as_gpw = .FALSE.
238 : REAL(KIND=dp) :: alpha0_hard = 0.0_dp
239 : REAL(KIND=dp) :: max_rad_local = 0.0_dp
240 : END TYPE gapw_control_type
241 : ! **************************************************************************************************
242 : ! \brief parameters for calculations involving a time dependent electric field
243 : ! **************************************************************************************************
244 : TYPE efield_type
245 : REAL(KIND=dp) :: actual_time = 0.0_dp
246 : REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation => NULL()
247 : INTEGER :: envelop_id = 0
248 : REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars => NULL()
249 : INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => NULL()
250 : REAL(KIND=dp) :: strength = 0.0_dp
251 : REAL(KIND=dp) :: phase_offset = 0.0_dp
252 : REAL(KIND=dp) :: wavelength = 0.0_dp
253 : REAL(KIND=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
254 : END TYPE efield_type
255 :
256 : TYPE efield_p_type
257 : TYPE(efield_type), POINTER :: efield => NULL()
258 : END TYPE efield_p_type
259 : ! **************************************************************************************************
260 : ! \brief parameters for calculations involving a time dependent electric field
261 : ! **************************************************************************************************
262 : TYPE period_efield_type
263 : LOGICAL :: displacement_field = .FALSE.
264 : REAL(KIND=dp), DIMENSION(3) :: polarisation = 0.0_dp
265 : REAL(KIND=dp), DIMENSION(3) :: d_filter = 0.0_dp
266 : REAL(KIND=dp) :: strength = 0.0_dp
267 : END TYPE period_efield_type
268 :
269 : ! **************************************************************************************************
270 : ! \brief some parameters useful for mulliken_restraints
271 : ! **************************************************************************************************
272 : TYPE mulliken_restraint_type
273 : REAL(KIND=dp) :: strength = 0.0_dp
274 : REAL(KIND=dp) :: TARGET = 0.0_dp
275 : INTEGER :: natoms = 0
276 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
277 : END TYPE mulliken_restraint_type
278 :
279 : ! **************************************************************************************************
280 : ! \brief some parameters useful for ddapc_restraints
281 : ! **************************************************************************************************
282 : TYPE ddapc_restraint_type
283 : INTEGER :: ref_count = 0
284 : REAL(KIND=dp) :: strength = 0.0_dp
285 : REAL(KIND=dp) :: TARGET = 0.0_dp
286 : REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
287 : INTEGER :: functional_form = 0
288 : INTEGER :: natoms = 0
289 : INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
290 : REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
291 : INTEGER :: density_type = 0
292 : END TYPE ddapc_restraint_type
293 :
294 : ! **************************************************************************************************
295 : ! \brief some parameters useful for s2_restraints
296 : ! **************************************************************************************************
297 : TYPE s2_restraint_type
298 : REAL(KIND=dp) :: strength = 0.0_dp
299 : REAL(KIND=dp) :: TARGET = 0.0_dp
300 : REAL(KIND=dp) :: s2_order_p = 0.0_dp
301 : INTEGER :: functional_form = 0
302 : END TYPE s2_restraint_type
303 :
304 : ! **************************************************************************************************
305 : ! \brief some parameters useful for auxiliary density matrix method
306 : ! **************************************************************************************************
307 : TYPE admm_block_type
308 : INTEGER, DIMENSION(:), ALLOCATABLE :: list
309 : END TYPE admm_block_type
310 :
311 : TYPE admm_control_type
312 : REAL(KIND=dp) :: eps_filter = 0.0_dp
313 : INTEGER :: admm_type = 0
314 : INTEGER :: purification_method = 0
315 : INTEGER :: method = 0
316 : LOGICAL :: charge_constrain = .FALSE.
317 : INTEGER :: scaling_model = 0
318 : INTEGER :: aux_exch_func = 0
319 : LOGICAL :: aux_exch_func_param = .FALSE.
320 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
321 : TYPE(admm_block_type), DIMENSION(:), &
322 : ALLOCATABLE :: blocks
323 : END TYPE admm_control_type
324 :
325 : ! **************************************************************************************************
326 : ! \brief Parameters for external potential
327 : ! **************************************************************************************************
328 : TYPE expot_control_type
329 : LOGICAL :: read_from_cube = .FALSE.
330 : LOGICAL :: maxwell_solver = .FALSE.
331 : LOGICAL :: static = .FALSE.
332 : REAL(KIND=dp) :: scaling_factor = 0.0_dp
333 : END TYPE expot_control_type
334 :
335 : ! **************************************************************************************************
336 : ! \brief Parameters useful for Maxwell equation evaluation of external potential
337 : ! **************************************************************************************************
338 : TYPE maxwell_control_type
339 : LOGICAL :: log_test = .FALSE.
340 : INTEGER :: int_test = 0
341 : REAL(KIND=dp) :: real_test = 0.0_dp
342 : END TYPE maxwell_control_type
343 :
344 : ! **************************************************************************************************
345 : ! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
346 : ! eps_pgf_orb: Cutoff value for the interaction of the primitive
347 : ! Gaussian-type functions (primitive basis functions).
348 : ! **************************************************************************************************
349 : TYPE qs_control_type
350 : INTEGER :: method_id = 0
351 : REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
352 : eps_kg_orb = 0.0_dp, &
353 : eps_pgf_orb = 0.0_dp, &
354 : eps_ppl = 0.0_dp, &
355 : eps_ppnl = 0.0_dp, &
356 : eps_rho_gspace = 0.0_dp, &
357 : eps_rho_rspace = 0.0_dp, &
358 : eps_filter_matrix = 0.0_dp, &
359 : eps_gvg_rspace = 0.0_dp, &
360 : progression_factor = 0.0_dp, &
361 : relative_cutoff = 0.0_dp
362 : LOGICAL :: do_almo_scf = .FALSE.
363 : LOGICAL :: do_ls_scf = .FALSE.
364 : LOGICAL :: do_kg = .FALSE.
365 : LOGICAL :: commensurate_mgrids = .FALSE.
366 : LOGICAL :: realspace_mgrids = .FALSE.
367 : LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
368 : LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
369 : LOGICAL :: lri_optbas = .FALSE.
370 : LOGICAL :: ofgpw = .FALSE.
371 : LOGICAL :: dftb = .FALSE.
372 : LOGICAL :: xtb = .FALSE.
373 : LOGICAL :: semi_empirical = .FALSE.
374 : LOGICAL :: mulliken_restraint = .FALSE.
375 : LOGICAL :: ddapc_restraint = .FALSE.
376 : LOGICAL :: ddapc_restraint_is_spin = .FALSE.
377 : LOGICAL :: ddapc_explicit_potential = .FALSE.
378 : LOGICAL :: cdft = .FALSE.
379 : LOGICAL :: et_coupling_calc = .FALSE.
380 : LOGICAL :: s2_restraint = .FALSE.
381 : INTEGER :: do_ppl_method = 0
382 : INTEGER :: wf_interpolation_method_nr = 0
383 : INTEGER :: wf_extrapolation_order = 0
384 : INTEGER :: periodicity = 0
385 : REAL(KIND=dp) :: pairlist_radius = 0.0_dp
386 : REAL(KIND=dp) :: cutoff = 0.0_dp
387 : REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
388 : TYPE(mulliken_restraint_type), &
389 : POINTER :: mulliken_restraint_control => NULL()
390 : TYPE(ddapc_restraint_type), &
391 : DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
392 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
393 : TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
394 : TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
395 : TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
396 : TYPE(semi_empirical_control_type), &
397 : POINTER :: se_control => NULL()
398 : TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
399 : TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
400 : LOGICAL :: skip_load_balance_distributed = .FALSE.
401 : ! Types of subsystems for embedding
402 : LOGICAL :: ref_embed_subsys = .FALSE.
403 : LOGICAL :: cluster_embed_subsys = .FALSE.
404 : LOGICAL :: high_level_embed_subsys = .FALSE.
405 : LOGICAL :: dfet_embedded = .FALSE.
406 : LOGICAL :: dmfet_embedded = .FALSE.
407 : END TYPE qs_control_type
408 :
409 : ! **************************************************************************************************
410 : ! \brief Control parameters for the SCCS models
411 : ! **************************************************************************************************
412 : TYPE sccs_control_type
413 : LOGICAL :: sccs_activated = .FALSE.
414 : INTEGER :: derivative_method = 0, &
415 : max_iter = 0, &
416 : method_id = 0
417 : REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
418 : beta = 0.0_dp, &
419 : beta_solvent = 0.0_dp, &
420 : delta_rho = 0.0_dp, &
421 : eps_sccs = 0.0_dp, &
422 : eps_scf = 0.0_dp, &
423 : epsilon_solvent = 0.0_dp, &
424 : gamma_solvent = 0.0_dp, &
425 : mixing = 0.0_dp, &
426 : rho_zero = 0.0_dp, &
427 : rho_max = 0.0_dp, &
428 : rho_min = 0.0_dp
429 : END TYPE sccs_control_type
430 :
431 : ! **************************************************************************************************
432 : ! \brief Control parameters for a TIME-DEPENDENT PERTURBATION calculation
433 : ! \par ATTRIBUTES
434 : ! - n_ev : number of eigenvalues to calculate
435 : ! - n_reortho : how many time to reorthogonalize (in the lanczos algorithm)
436 : ! - do_kernel : wether to evaluate the kernel (this is a debugging option)
437 : ! - res_etype : { SINGLET | TRIPLET } which excitations
438 : ! to calculate
439 : ! - lumos_eigenvalues : holds the eigenvalues of the lumos (if calculated in QS)
440 : !
441 : ! \par NOTES
442 : ! The lumos are helpful in choosing a initial vector for the TDDFPT
443 : ! calculation, since they can be used to construct the solutions of the
444 : ! TDDFPT operator without the perturbation kernel.
445 : ! **************************************************************************************************
446 : TYPE tddfpt_control_type
447 : TYPE(cp_fm_type), DIMENSION(:), &
448 : POINTER :: lumos => NULL()
449 : REAL(KIND=dp) :: tolerance = 0.0_dp
450 : INTEGER :: n_ev = 0
451 : INTEGER :: max_kv = 0
452 : INTEGER :: n_restarts = 0
453 : INTEGER :: n_reortho = 0
454 : LOGICAL :: do_kernel = .FALSE.
455 : LOGICAL :: lsd_singlets = .FALSE.
456 : LOGICAL :: invert_S = .FALSE.
457 : LOGICAL :: precond = .FALSE.
458 : LOGICAL :: drho_by_collocation = .FALSE.
459 : LOGICAL :: use_kinetic_energy_density = .FALSE.
460 : INTEGER :: res_etype = 0
461 : INTEGER :: diag_method = 0
462 : INTEGER :: oe_corr = 0
463 : INTEGER :: sic_method_id = 0
464 : INTEGER :: sic_list_id = 0
465 : REAL(KIND=dp) :: sic_scaling_a = 0.0_dp, sic_scaling_b = 0.0_dp
466 : REAL(KIND=dp), DIMENSION(:, :), &
467 : POINTER :: lumos_eigenvalues => NULL()
468 : END TYPE tddfpt_control_type
469 :
470 : ! **************************************************************************************************
471 : ! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
472 : ! \par ATTRIBUTES
473 : ! \par NOTES
474 : ! **************************************************************************************************
475 : TYPE stda_control_type
476 : LOGICAL :: do_ewald = .FALSE.
477 : LOGICAL :: do_exchange = .FALSE.
478 : REAL(KIND=dp) :: hfx_fraction = 0.0_dp
479 : REAL(KIND=dp) :: eps_td_filter = 0.0_dp
480 : REAL(KIND=dp) :: mn_alpha = 0.0_dp
481 : REAL(KIND=dp) :: mn_beta = 0.0_dp
482 : REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
483 : REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
484 : END TYPE stda_control_type
485 :
486 : ! **************************************************************************************************
487 : ! \brief Control parameters for a Time-Dependent DFT calculation.
488 : ! **************************************************************************************************
489 : TYPE tddfpt2_control_type
490 : !> compute TDDFPT excitation energies and oscillator strengths
491 : LOGICAL :: enabled = .FALSE.
492 : !> number of excited states to converge
493 : INTEGER :: nstates = 0
494 : !> maximal number of iterations to be performed
495 : INTEGER :: niters = 0
496 : !> maximal number of Krylov space vectors
497 : INTEGER :: nkvs = 0
498 : !> number of unoccupied (virtual) molecular orbitals to consider
499 : INTEGER :: nlumo = 0
500 : !> minimal number of MPI processes to be used per excited state
501 : INTEGER :: nprocs = 0
502 : !> type of kernel function/approximation to use
503 : INTEGER :: kernel = 0
504 : !> for full kernel, do we have HFX/ADMM
505 : LOGICAL :: do_hfx = .FALSE.
506 : LOGICAL :: do_admm = .FALSE.
507 : !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
508 : LOGICAL :: do_hfxsr = .FALSE.
509 : LOGICAL :: hfxsr_re_int = .TRUE.
510 : INTEGER :: hfxsr_primbas = 0
511 : LOGICAL :: do_hfxlr = .FALSE.
512 : REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
513 : LOGICAL :: do_exck = .FALSE.
514 : !> options used in sTDA calculation (Kernel)
515 : TYPE(stda_control_type) :: stda_control = stda_control_type()
516 : !> algorithm to correct orbital energies
517 : INTEGER :: oe_corr = 0
518 : !> eigenvalue shifts
519 : REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
520 : !> target accuracy
521 : REAL(kind=dp) :: conv = 0.0_dp
522 : !> the smallest excitation amplitude to print
523 : REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
524 : !> threshold which controls when two wave functions considered to be orthogonal:
525 : !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
526 : REAL(kind=dp) :: orthogonal_eps = 0.0_dp
527 : !> read guess wave functions from restart file if exists
528 : LOGICAL :: is_restart = .FALSE.
529 : !> compute triplet excited states using spin-unpolarised molecular orbitals
530 : LOGICAL :: rks_triplets = .FALSE.
531 : !> local resolution of identity for Coulomb contribution
532 : LOGICAL :: do_lrigpw = .FALSE.
533 : ! automatic generation of auxiliary basis for LRI-TDDFT
534 : INTEGER :: auto_basis_p_lri_aux = 1
535 : !> use symmetric definition of ADMM Kernel correction
536 : LOGICAL :: admm_symm = .FALSE.
537 : !> Use/Ignore possible ADMM Kernel XC correction
538 : LOGICAL :: admm_xc_correction = .FALSE.
539 : !
540 : ! DIPOLE_MOMENTS subsection
541 : !
542 : ! form of the dipole operator used to compute oscillator strengths
543 : INTEGER :: dipole_form = 0
544 : !> type of the reference point used for calculation of electrostatic dipole moments
545 : INTEGER :: dipole_reference = 0
546 : !> user-defined reference point
547 : REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
548 : !
549 : ! SOC subsection
550 : LOGICAL :: do_soc = .FALSE.
551 : !
552 : ! MGRID subsection
553 : !
554 : !> number of plain-wave grids
555 : INTEGER :: mgrid_ngrids = 0
556 : !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
557 : LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
558 : !> signals that MGRID section has been explicitly given. Other mgrid_* variables
559 : !> are not initialised when it is equal to .FALSE. as in this case the default
560 : !> set of plain-wave grids will be used
561 : LOGICAL :: mgrid_is_explicit = .FALSE.
562 : !> same as qs_control%realspace_mgrids
563 : LOGICAL :: mgrid_realspace_mgrids = .FALSE.
564 : !> do not perform load balancing
565 : LOGICAL :: mgrid_skip_load_balance = .FALSE.
566 : !> cutoff value at the finest grid level
567 : REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
568 : !> cutoff at the next grid level will be smaller then the cutoff
569 : !> at the current grid by this number of times
570 : REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
571 : !> cutoff that determines to which grid a particular Gaussian function will be mapped
572 : REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
573 : !> manually provided the list of cutoff values for each grid level
574 : !> (when it is null(), the cutoff values will be assigned automatically)
575 : REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
576 : END TYPE tddfpt2_control_type
577 :
578 : ! **************************************************************************************************
579 : ! \brief Control parameters for a DFT calculation
580 : ! \par History
581 : ! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
582 : ! **************************************************************************************************
583 : TYPE dft_control_type
584 : TYPE(admm_control_type), POINTER :: admm_control => NULL()
585 : TYPE(period_efield_type), POINTER :: period_efield => NULL()
586 : TYPE(qs_control_type), POINTER :: qs_control => NULL()
587 : TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
588 : TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
589 : TYPE(tddfpt_control_type), POINTER :: tddfpt_control => NULL()
590 : TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
591 : TYPE(xas_control_type), POINTER :: xas_control => NULL()
592 : TYPE(expot_control_type), POINTER :: expot_control => NULL()
593 : TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
594 : TYPE(smeagol_control_type), POINTER :: smeagol_control => NULL()
595 : TYPE(efield_p_type), POINTER, &
596 : DIMENSION(:) :: efield_fields => NULL()
597 : INTEGER :: nspins = 0, &
598 : charge = 0, &
599 : multiplicity = 0, &
600 : sic_method_id = 0, &
601 : plus_u_method_id = 0, &
602 : dir_surf_dip = 0, &
603 : nimages = 1
604 : INTEGER :: sic_list_id = 0
605 : INTEGER :: auto_basis_ri_aux = 1, &
606 : auto_basis_aux_fit = 1, &
607 : auto_basis_lri_aux = 1, &
608 : auto_basis_p_lri_aux = 1, &
609 : auto_basis_ri_hxc = 1, &
610 : auto_basis_ri_xas = 1, &
611 : auto_basis_ri_hfx = 1
612 : REAL(KIND=dp) :: relax_multiplicity = 0.0_dp, &
613 : sic_scaling_a = 0.0_dp, &
614 : sic_scaling_b = 0.0_dp, &
615 : pos_dir_surf_dip = 0.0_dp
616 : LOGICAL :: do_tddfpt_calculation = .FALSE., &
617 : do_xas_calculation = .FALSE., &
618 : do_xas_tdp_calculation = .FALSE., &
619 : drho_by_collocation = .FALSE., &
620 : use_kinetic_energy_density = .FALSE., &
621 : restricted = .FALSE., &
622 : roks = .FALSE., &
623 : uks = .FALSE., &
624 : lsd = .FALSE., &
625 : dft_plus_u = .FALSE., &
626 : apply_efield = .FALSE., &
627 : apply_efield_field = .FALSE., &
628 : apply_vector_potential = .FALSE., &
629 : apply_period_efield = .FALSE., &
630 : apply_external_potential = .FALSE., &
631 : eval_external_potential = .FALSE., &
632 : do_admm = .FALSE., &
633 : do_admm_dm = .FALSE., &
634 : do_admm_mo = .FALSE., &
635 : smear = .FALSE., &
636 : low_spin_roks = .FALSE., &
637 : apply_external_density = .FALSE., &
638 : read_external_density = .FALSE., &
639 : apply_external_vxc = .FALSE., &
640 : read_external_vxc = .FALSE., &
641 : correct_surf_dip = .FALSE., &
642 : surf_dip_correct_switch = .FALSE., &
643 : switch_surf_dip = .FALSE., &
644 : correct_el_density_dip = .FALSE., &
645 : do_sccs = .FALSE., &
646 : apply_embed_pot = .FALSE., &
647 : apply_dmfet_pot = .FALSE.
648 : END TYPE dft_control_type
649 :
650 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
651 :
652 : ! Public data types
653 :
654 : PUBLIC :: dft_control_type, &
655 : qs_control_type, &
656 : gapw_control_type, &
657 : tddfpt_control_type, &
658 : tddfpt2_control_type, &
659 : proj_mo_type, &
660 : efield_type, &
661 : mulliken_restraint_type, &
662 : ddapc_restraint_type, &
663 : dftb_control_type, &
664 : xtb_control_type, &
665 : semi_empirical_control_type, &
666 : s2_restraint_type, &
667 : admm_control_type, &
668 : maxwell_control_type, &
669 : expot_control_type, &
670 : rtp_control_type, &
671 : sccs_control_type, &
672 : stda_control_type
673 :
674 : ! Public subroutines
675 :
676 : PUBLIC :: dft_control_release, &
677 : dft_control_create, &
678 : tddfpt_control_create, &
679 : admm_control_create, &
680 : admm_control_release, &
681 : maxwell_control_create, &
682 : expot_control_create, &
683 : ddapc_control_create
684 :
685 : CONTAINS
686 :
687 : ! **************************************************************************************************
688 : !> \brief create the mulliken_restraint_type
689 : !> \param mulliken_restraint_control ...
690 : !> \par History
691 : !> 02.2005 created [Joost VandeVondele]
692 : ! **************************************************************************************************
693 7334 : SUBROUTINE mulliken_control_create(mulliken_restraint_control)
694 : TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
695 :
696 7334 : mulliken_restraint_control%strength = 0.1_dp
697 7334 : mulliken_restraint_control%target = 1.0_dp
698 : mulliken_restraint_control%natoms = 0
699 : NULLIFY (mulliken_restraint_control%atoms)
700 7334 : END SUBROUTINE mulliken_control_create
701 :
702 : ! **************************************************************************************************
703 : !> \brief release the mulliken_restraint_type
704 : !> \param mulliken_restraint_control ...
705 : !> \par History
706 : !> 02.2005 created [Joost VandeVondele]
707 : ! **************************************************************************************************
708 7334 : SUBROUTINE mulliken_control_release(mulliken_restraint_control)
709 : TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
710 :
711 7334 : IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
712 2 : DEALLOCATE (mulliken_restraint_control%atoms)
713 7334 : mulliken_restraint_control%strength = 0.0_dp
714 7334 : mulliken_restraint_control%target = 0.0_dp
715 7334 : mulliken_restraint_control%natoms = 0
716 7334 : END SUBROUTINE mulliken_control_release
717 :
718 : ! **************************************************************************************************
719 : !> \brief create the ddapc_restraint_type
720 : !> \param ddapc_restraint_control ...
721 : !> \par History
722 : !> 02.2006 created [Joost VandeVondele]
723 : ! **************************************************************************************************
724 18 : SUBROUTINE ddapc_control_create(ddapc_restraint_control)
725 : TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
726 :
727 : ddapc_restraint_control%density_type = do_full_density
728 18 : ddapc_restraint_control%strength = 0.1_dp
729 : ddapc_restraint_control%ddapc_order_p = 0.0_dp
730 18 : ddapc_restraint_control%functional_form = -1
731 18 : ddapc_restraint_control%target = 1.0_dp
732 : ddapc_restraint_control%natoms = 0
733 : NULLIFY (ddapc_restraint_control%atoms)
734 : NULLIFY (ddapc_restraint_control%coeff)
735 :
736 18 : END SUBROUTINE ddapc_control_create
737 :
738 : ! **************************************************************************************************
739 : !> \brief release the ddapc_restraint_type
740 : !> \param ddapc_restraint_control ...
741 : !> \par History
742 : !> 02.2006 created [Joost VandeVondele]
743 : ! **************************************************************************************************
744 18 : SUBROUTINE ddapc_control_release(ddapc_restraint_control)
745 : TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
746 :
747 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
748 18 : DEALLOCATE (ddapc_restraint_control%atoms)
749 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
750 18 : DEALLOCATE (ddapc_restraint_control%coeff)
751 18 : ddapc_restraint_control%strength = 0.0_dp
752 18 : ddapc_restraint_control%target = 0.0_dp
753 18 : ddapc_restraint_control%natoms = 0
754 18 : END SUBROUTINE ddapc_control_release
755 :
756 : ! **************************************************************************************************
757 : !> \brief create the s2_restraint_type
758 : !> \param s2_restraint_control ...
759 : !> \par History
760 : !> 03.2006 created [Joost VandeVondele]
761 : ! **************************************************************************************************
762 7334 : SUBROUTINE s2_control_create(s2_restraint_control)
763 : TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
764 :
765 7334 : s2_restraint_control%strength = 0.1_dp
766 : s2_restraint_control%s2_order_p = 0.0_dp
767 7334 : s2_restraint_control%functional_form = -1
768 7334 : s2_restraint_control%target = 1.0_dp
769 7334 : END SUBROUTINE s2_control_create
770 :
771 : ! **************************************************************************************************
772 : !> \brief release the s2_restraint_type
773 : !> \param s2_restraint_control ...
774 : !> \par History
775 : !> 03.2006 created [Joost VandeVondele]
776 : ! **************************************************************************************************
777 7334 : SUBROUTINE s2_control_release(s2_restraint_control)
778 : TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
779 :
780 7334 : s2_restraint_control%strength = 0.0_dp
781 7334 : s2_restraint_control%target = 0.0_dp
782 7334 : END SUBROUTINE s2_control_release
783 :
784 : ! **************************************************************************************************
785 : !> \brief allocates and perform a very basic initialization
786 : !> \param dft_control the object to create
787 : !> \par History
788 : !> 02.2003 created [fawzi]
789 : !> \author fawzi
790 : ! **************************************************************************************************
791 7334 : SUBROUTINE dft_control_create(dft_control)
792 : TYPE(dft_control_type), INTENT(OUT) :: dft_control
793 :
794 : NULLIFY (dft_control%xas_control)
795 : NULLIFY (dft_control%qs_control)
796 : NULLIFY (dft_control%tddfpt_control)
797 : NULLIFY (dft_control%tddfpt2_control)
798 : NULLIFY (dft_control%efield_fields)
799 : NULLIFY (dft_control%period_efield)
800 : NULLIFY (dft_control%admm_control)
801 : NULLIFY (dft_control%expot_control)
802 : NULLIFY (dft_control%maxwell_control)
803 : NULLIFY (dft_control%smeagol_control)
804 : NULLIFY (dft_control%rtp_control)
805 : NULLIFY (dft_control%sccs_control)
806 : dft_control%do_sccs = .FALSE.
807 : dft_control%apply_embed_pot = .FALSE.
808 : dft_control%apply_dmfet_pot = .FALSE.
809 7334 : CALL qs_control_create(dft_control%qs_control)
810 7334 : CALL tddfpt2_control_create(dft_control%tddfpt2_control)
811 7334 : CALL smeagol_control_create(dft_control%smeagol_control)
812 7334 : END SUBROUTINE dft_control_create
813 :
814 : ! **************************************************************************************************
815 : !> \brief ...
816 : !> \param dft_control ...
817 : !> \par History
818 : !> 02.2003 created [fawzi]
819 : !> \author fawzi
820 : ! **************************************************************************************************
821 7334 : SUBROUTINE dft_control_release(dft_control)
822 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
823 :
824 7334 : CALL qs_control_release(dft_control%qs_control)
825 7334 : CALL tddfpt_control_release(dft_control%tddfpt_control)
826 7334 : CALL tddfpt2_control_release(dft_control%tddfpt2_control)
827 7334 : IF (ASSOCIATED(dft_control%xas_control)) THEN
828 42 : CALL xas_control_release(dft_control%xas_control)
829 42 : DEALLOCATE (dft_control%xas_control)
830 : END IF
831 7334 : CALL admm_control_release(dft_control%admm_control)
832 7334 : CALL expot_control_release(dft_control%expot_control)
833 7334 : CALL maxwell_control_release(dft_control%maxwell_control)
834 7334 : CALL smeagol_control_release(dft_control%smeagol_control)
835 7334 : CALL efield_fields_release(dft_control%efield_fields)
836 7334 : IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
837 7334 : IF (ASSOCIATED(dft_control%period_efield)) THEN
838 58 : DEALLOCATE (dft_control%period_efield)
839 : END IF
840 7334 : IF (ASSOCIATED(dft_control%rtp_control)) THEN
841 248 : CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
842 248 : DEALLOCATE (dft_control%rtp_control)
843 : END IF
844 :
845 7334 : END SUBROUTINE dft_control_release
846 :
847 : ! **************************************************************************************************
848 : !> \brief ...
849 : !> \param qs_control ...
850 : ! **************************************************************************************************
851 7334 : SUBROUTINE qs_control_create(qs_control)
852 : TYPE(qs_control_type), POINTER :: qs_control
853 :
854 7334 : CPASSERT(.NOT. ASSOCIATED(qs_control))
855 29336 : ALLOCATE (qs_control)
856 :
857 : NULLIFY (qs_control%e_cutoff)
858 : NULLIFY (qs_control%gapw_control)
859 : NULLIFY (qs_control%mulliken_restraint_control)
860 : NULLIFY (qs_control%ddapc_restraint_control)
861 : NULLIFY (qs_control%s2_restraint_control)
862 : NULLIFY (qs_control%se_control)
863 : NULLIFY (qs_control%dftb_control)
864 : NULLIFY (qs_control%xtb_control)
865 : NULLIFY (qs_control%cdft_control)
866 : NULLIFY (qs_control%ddapc_restraint_control)
867 :
868 7334 : ALLOCATE (qs_control%mulliken_restraint_control)
869 7334 : CALL mulliken_control_create(qs_control%mulliken_restraint_control)
870 7334 : ALLOCATE (qs_control%s2_restraint_control)
871 7334 : CALL s2_control_create(qs_control%s2_restraint_control)
872 7334 : ALLOCATE (qs_control%gapw_control)
873 7334 : CALL se_control_create(qs_control%se_control)
874 7334 : CALL dftb_control_create(qs_control%dftb_control)
875 7334 : CALL xtb_control_create(qs_control%xtb_control)
876 22002 : ALLOCATE (qs_control%cdft_control)
877 7334 : CALL cdft_control_create(qs_control%cdft_control)
878 7334 : END SUBROUTINE qs_control_create
879 :
880 : ! **************************************************************************************************
881 : !> \brief ...
882 : !> \param qs_control ...
883 : ! **************************************************************************************************
884 7334 : SUBROUTINE qs_control_release(qs_control)
885 : TYPE(qs_control_type), POINTER :: qs_control
886 :
887 : INTEGER :: i
888 :
889 7334 : IF (ASSOCIATED(qs_control)) THEN
890 7334 : CALL mulliken_control_release(qs_control%mulliken_restraint_control)
891 7334 : DEALLOCATE (qs_control%mulliken_restraint_control)
892 7334 : CALL s2_control_release(qs_control%s2_restraint_control)
893 7334 : DEALLOCATE (qs_control%s2_restraint_control)
894 7334 : CALL se_control_release(qs_control%se_control)
895 7334 : CALL dftb_control_release(qs_control%dftb_control)
896 7334 : CALL xtb_control_release(qs_control%xtb_control)
897 7334 : IF (ASSOCIATED(qs_control%cdft_control)) THEN
898 7334 : CALL cdft_control_release(qs_control%cdft_control)
899 7334 : DEALLOCATE (qs_control%cdft_control)
900 : END IF
901 :
902 7334 : IF (ASSOCIATED(qs_control%e_cutoff)) THEN
903 7334 : DEALLOCATE (qs_control%e_cutoff)
904 : END IF
905 7334 : IF (ASSOCIATED(qs_control%gapw_control)) THEN
906 7334 : DEALLOCATE (qs_control%gapw_control)
907 : END IF
908 7334 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
909 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
910 32 : CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
911 : END DO
912 14 : DEALLOCATE (qs_control%ddapc_restraint_control)
913 : END IF
914 7334 : DEALLOCATE (qs_control)
915 : END IF
916 7334 : END SUBROUTINE qs_control_release
917 :
918 : ! **************************************************************************************************
919 : !> \brief ...
920 : !> \param tddfpt_control ...
921 : ! **************************************************************************************************
922 12 : SUBROUTINE tddfpt_control_create(tddfpt_control)
923 : TYPE(tddfpt_control_type), POINTER :: tddfpt_control
924 :
925 12 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
926 12 : ALLOCATE (tddfpt_control)
927 : NULLIFY (tddfpt_control%lumos)
928 : NULLIFY (tddfpt_control%lumos_eigenvalues)
929 :
930 12 : END SUBROUTINE tddfpt_control_create
931 :
932 : ! **************************************************************************************************
933 : !> \brief ...
934 : !> \param tddfpt_control ...
935 : ! **************************************************************************************************
936 7334 : SUBROUTINE tddfpt_control_release(tddfpt_control)
937 : TYPE(tddfpt_control_type), POINTER :: tddfpt_control
938 :
939 7334 : IF (ASSOCIATED(tddfpt_control)) THEN
940 12 : CALL cp_fm_release(tddfpt_control%lumos)
941 12 : IF (ASSOCIATED(tddfpt_control%lumos_eigenvalues)) THEN
942 12 : DEALLOCATE (tddfpt_control%lumos_eigenvalues)
943 : END IF
944 12 : DEALLOCATE (tddfpt_control)
945 : END IF
946 7334 : END SUBROUTINE tddfpt_control_release
947 :
948 : ! **************************************************************************************************
949 : !> \brief allocate control options for Time-Dependent Density Functional Theory calculation
950 : !> \param tddfpt_control an object to create
951 : !> \par History
952 : !> * 05.2016 created [Sergey Chulkov]
953 : ! **************************************************************************************************
954 14668 : SUBROUTINE tddfpt2_control_create(tddfpt_control)
955 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
956 :
957 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
958 :
959 : INTEGER :: handle
960 :
961 7334 : CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
962 7334 : CALL timeset(routineN, handle)
963 :
964 7334 : ALLOCATE (tddfpt_control)
965 : tddfpt_control%do_soc = .FALSE.
966 :
967 7334 : CALL timestop(handle)
968 7334 : END SUBROUTINE tddfpt2_control_create
969 :
970 : ! **************************************************************************************************
971 : !> \brief release memory allocated for TDDFT control options
972 : !> \param tddfpt_control an object to release
973 : !> \par History
974 : !> * 05.2016 created [Sergey Chulkov]
975 : ! **************************************************************************************************
976 7334 : SUBROUTINE tddfpt2_control_release(tddfpt_control)
977 : TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
978 :
979 : CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'
980 :
981 : INTEGER :: handle
982 :
983 7334 : CALL timeset(routineN, handle)
984 :
985 7334 : IF (ASSOCIATED(tddfpt_control)) THEN
986 7334 : DEALLOCATE (tddfpt_control)
987 : END IF
988 :
989 7334 : CALL timestop(handle)
990 7334 : END SUBROUTINE tddfpt2_control_release
991 :
992 : ! **************************************************************************************************
993 : !> \brief ...
994 : !> \param proj_mo_list ...
995 : ! **************************************************************************************************
996 248 : SUBROUTINE proj_mo_list_release(proj_mo_list)
997 : TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
998 :
999 : INTEGER :: i, mo_ref_nbr
1000 :
1001 248 : IF (ASSOCIATED(proj_mo_list)) THEN
1002 56 : DO i = 1, SIZE(proj_mo_list)
1003 56 : IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1004 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) &
1005 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1006 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1007 204 : DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1008 204 : CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1009 : END DO
1010 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1011 : END IF
1012 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) &
1013 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1014 52 : IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) &
1015 52 : DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1016 52 : DEALLOCATE (proj_mo_list(i)%proj_mo)
1017 : END IF
1018 : END DO
1019 4 : DEALLOCATE (proj_mo_list)
1020 : END IF
1021 248 : END SUBROUTINE proj_mo_list_release
1022 :
1023 : ! **************************************************************************************************
1024 : !> \brief ...
1025 : !> \param efield_fields ...
1026 : ! **************************************************************************************************
1027 7334 : SUBROUTINE efield_fields_release(efield_fields)
1028 : TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1029 :
1030 : INTEGER :: i
1031 :
1032 7334 : IF (ASSOCIATED(efield_fields)) THEN
1033 504 : DO i = 1, SIZE(efield_fields)
1034 504 : IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1035 252 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1036 10 : DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1037 : END IF
1038 252 : IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1039 242 : DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1040 : END IF
1041 252 : IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) &
1042 252 : DEALLOCATE (efield_fields(i)%efield%polarisation)
1043 252 : DEALLOCATE (efield_fields(i)%efield)
1044 : END IF
1045 : END DO
1046 252 : DEALLOCATE (efield_fields)
1047 : END IF
1048 7334 : END SUBROUTINE efield_fields_release
1049 :
1050 : ! **************************************************************************************************
1051 : !> \brief ...
1052 : !> \param dftb_control ...
1053 : ! **************************************************************************************************
1054 7334 : SUBROUTINE dftb_control_create(dftb_control)
1055 : TYPE(dftb_control_type), POINTER :: dftb_control
1056 :
1057 7334 : CPASSERT(.NOT. ASSOCIATED(dftb_control))
1058 73340 : ALLOCATE (dftb_control)
1059 :
1060 : NULLIFY (dftb_control%sk_pair_list)
1061 7334 : END SUBROUTINE dftb_control_create
1062 :
1063 : ! **************************************************************************************************
1064 : !> \brief ...
1065 : !> \param dftb_control ...
1066 : ! **************************************************************************************************
1067 7334 : SUBROUTINE dftb_control_release(dftb_control)
1068 : TYPE(dftb_control_type), POINTER :: dftb_control
1069 :
1070 7334 : IF (ASSOCIATED(dftb_control)) THEN
1071 7334 : IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1072 222 : DEALLOCATE (dftb_control%sk_pair_list)
1073 : END IF
1074 7334 : DEALLOCATE (dftb_control)
1075 : END IF
1076 7334 : END SUBROUTINE dftb_control_release
1077 :
1078 : ! **************************************************************************************************
1079 : !> \brief ...
1080 : !> \param xtb_control ...
1081 : ! **************************************************************************************************
1082 7334 : SUBROUTINE xtb_control_create(xtb_control)
1083 : TYPE(xtb_control_type), POINTER :: xtb_control
1084 :
1085 7334 : CPASSERT(.NOT. ASSOCIATED(xtb_control))
1086 7334 : ALLOCATE (xtb_control)
1087 :
1088 : NULLIFY (xtb_control%kab_param)
1089 : NULLIFY (xtb_control%kab_vals)
1090 : NULLIFY (xtb_control%kab_types)
1091 : NULLIFY (xtb_control%nonbonded)
1092 : NULLIFY (xtb_control%rcpair)
1093 :
1094 7334 : END SUBROUTINE xtb_control_create
1095 :
1096 : ! **************************************************************************************************
1097 : !> \brief ...
1098 : !> \param xtb_control ...
1099 : ! **************************************************************************************************
1100 7334 : SUBROUTINE xtb_control_release(xtb_control)
1101 : TYPE(xtb_control_type), POINTER :: xtb_control
1102 :
1103 7334 : IF (ASSOCIATED(xtb_control)) THEN
1104 7334 : IF (ASSOCIATED(xtb_control%kab_param)) THEN
1105 2 : DEALLOCATE (xtb_control%kab_param)
1106 : END IF
1107 7334 : IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1108 2 : DEALLOCATE (xtb_control%kab_vals)
1109 : END IF
1110 7334 : IF (ASSOCIATED(xtb_control%kab_types)) THEN
1111 2 : DEALLOCATE (xtb_control%kab_types)
1112 : END IF
1113 7334 : IF (ASSOCIATED(xtb_control%rcpair)) THEN
1114 910 : DEALLOCATE (xtb_control%rcpair)
1115 : END IF
1116 7334 : IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1117 6 : CALL pair_potential_p_release(xtb_control%nonbonded)
1118 : END IF
1119 7334 : DEALLOCATE (xtb_control)
1120 : END IF
1121 7334 : END SUBROUTINE xtb_control_release
1122 :
1123 : ! **************************************************************************************************
1124 : !> \brief ...
1125 : !> \param se_control ...
1126 : ! **************************************************************************************************
1127 7334 : SUBROUTINE se_control_create(se_control)
1128 : TYPE(semi_empirical_control_type), POINTER :: se_control
1129 :
1130 7334 : CPASSERT(.NOT. ASSOCIATED(se_control))
1131 36670 : ALLOCATE (se_control)
1132 7334 : END SUBROUTINE se_control_create
1133 :
1134 : ! **************************************************************************************************
1135 : !> \brief ...
1136 : !> \param se_control ...
1137 : ! **************************************************************************************************
1138 7334 : SUBROUTINE se_control_release(se_control)
1139 : TYPE(semi_empirical_control_type), POINTER :: se_control
1140 :
1141 7334 : IF (ASSOCIATED(se_control)) THEN
1142 7334 : DEALLOCATE (se_control)
1143 : END IF
1144 7334 : END SUBROUTINE se_control_release
1145 :
1146 : ! **************************************************************************************************
1147 : !> \brief ...
1148 : !> \param admm_control ...
1149 : ! **************************************************************************************************
1150 442 : SUBROUTINE admm_control_create(admm_control)
1151 : TYPE(admm_control_type), POINTER :: admm_control
1152 :
1153 442 : CPASSERT(.NOT. ASSOCIATED(admm_control))
1154 2210 : ALLOCATE (admm_control)
1155 :
1156 442 : END SUBROUTINE admm_control_create
1157 :
1158 : ! **************************************************************************************************
1159 : !> \brief ...
1160 : !> \param admm_control ...
1161 : ! **************************************************************************************************
1162 7338 : SUBROUTINE admm_control_release(admm_control)
1163 : TYPE(admm_control_type), POINTER :: admm_control
1164 :
1165 7338 : IF (ASSOCIATED(admm_control)) THEN
1166 482 : DEALLOCATE (admm_control)
1167 : END IF
1168 7338 : END SUBROUTINE admm_control_release
1169 :
1170 : ! **************************************************************************************************
1171 : !> \brief ...
1172 : !> \param expot_control ...
1173 : ! **************************************************************************************************
1174 16 : SUBROUTINE expot_control_create(expot_control)
1175 : TYPE(expot_control_type), POINTER :: expot_control
1176 :
1177 16 : CPASSERT(.NOT. ASSOCIATED(expot_control))
1178 16 : ALLOCATE (expot_control)
1179 : expot_control%read_from_cube = .FALSE.
1180 : expot_control%maxwell_solver = .FALSE.
1181 16 : expot_control%static = .TRUE.
1182 16 : expot_control%scaling_factor = 1.0_dp
1183 :
1184 16 : END SUBROUTINE expot_control_create
1185 :
1186 : ! **************************************************************************************************
1187 : !> \brief ...
1188 : !> \param expot_control ...
1189 : ! **************************************************************************************************
1190 7334 : SUBROUTINE expot_control_release(expot_control)
1191 : TYPE(expot_control_type), POINTER :: expot_control
1192 :
1193 7334 : IF (ASSOCIATED(expot_control)) THEN
1194 16 : DEALLOCATE (expot_control)
1195 : END IF
1196 :
1197 7334 : END SUBROUTINE expot_control_release
1198 :
1199 : ! **************************************************************************************************
1200 : !> \brief ...
1201 : !> \param maxwell_control ...
1202 : ! **************************************************************************************************
1203 0 : SUBROUTINE maxwell_control_create(maxwell_control)
1204 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1205 :
1206 0 : CPASSERT(.NOT. ASSOCIATED(maxwell_control))
1207 0 : ALLOCATE (maxwell_control)
1208 :
1209 0 : END SUBROUTINE maxwell_control_create
1210 :
1211 : ! **************************************************************************************************
1212 : !> \brief ...
1213 : !> \param maxwell_control ...
1214 : ! **************************************************************************************************
1215 7334 : SUBROUTINE maxwell_control_release(maxwell_control)
1216 : TYPE(maxwell_control_type), POINTER :: maxwell_control
1217 :
1218 7334 : IF (ASSOCIATED(maxwell_control)) THEN
1219 0 : DEALLOCATE (maxwell_control)
1220 : END IF
1221 :
1222 7334 : END SUBROUTINE maxwell_control_release
1223 :
1224 0 : END MODULE cp_control_types
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