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cp_control_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Defines control structures, which contain the parameters and the
10!> settings for the DFT-based calculations.
11! **************************************************************************************************
12MODULE cp_control_types
13 USE cp_fm_types, ONLY: cp_fm_release,&
14 cp_fm_type
15 USE eeq_input, ONLY: eeq_solver_type
16 USE input_constants, ONLY: do_full_density,&
17 rtp_bse_ham_g0w0,&
18 rtp_method_tddft,&
19 use_mom_ref_coac
20 USE kinds, ONLY: default_path_length,&
21 default_string_length,&
22 dp
23 USE pair_potential_types, ONLY: pair_potential_p_release,&
24 pair_potential_p_type
25 USE qs_cdft_types, ONLY: cdft_control_create,&
26 cdft_control_release,&
27 cdft_control_type
28 USE smeagol_control_types, ONLY: smeagol_control_create,&
29 smeagol_control_release,&
30 smeagol_control_type
31 USE xas_control, ONLY: xas_control_release,&
32 xas_control_type
33 USE xas_tdp_types, ONLY: xas_tdp_control_create,&
34 xas_tdp_control_release,&
35 xas_tdp_control_type
36#include "./base/base_uses.f90"
37
38 IMPLICIT NONE
39
40 PRIVATE
41
42!***************************************************************************************************
43!\brief Control parameters for hairy-probes DFT
44!***************************************************************************************************
45 TYPE hairy_probes_type
46 REAL(kind=dp) :: alpha = 0.0_dp ! solution probes parameter
47 REAL(kind=dp) :: mu = 0.0_dp ! chemical potenatial of electrons in reservoir
48 REAL(kind=dp) :: t = 0.0_dp ! temperature of electrons in reservoir
49 REAL(kind=dp) :: eps_hp = 0.0_dp ! tolerance for accuracy checks on occupation numbers
50 INTEGER :: natoms = 0, &
51 last_ao = 0, &
52 first_ao = 0
53 INTEGER, DIMENSION(:), POINTER :: atom_ids => null() ! atom ids to which the probes are attached
54 END TYPE hairy_probes_type
55
56! **************************************************************************************************
57! \brief Control parameters for pw grids
58! **************************************************************************************************
59 TYPE pw_grid_option
60 LOGICAL :: spherical = .false.
61 LOGICAL :: fullspace = .false.
62 INTEGER, DIMENSION(2) :: distribution_layout = 0
63 INTEGER :: blocked = 0
64 END TYPE pw_grid_option
65
66! **************************************************************************************************
67! \brief parameters for EMD/RTP calculations involving MO projections
68! **************************************************************************************************
69 TYPE proj_mo_type
70 INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
71 INTEGER :: ref_mo_spin = 1
72 INTEGER :: ref_nlumo = 0
73 LOGICAL :: sum_on_all_ref = .false.
74 INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
75 REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
76 INTEGER :: td_mo_spin = 1
77 LOGICAL :: sum_on_all_td = .false.
78 CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
79 LOGICAL :: propagate_ref = .false.
80 TYPE(cp_fm_type), DIMENSION(:), &
81 ALLOCATABLE :: mo_ref
82 END TYPE proj_mo_type
83
84 TYPE proj_mo_p_type
85 TYPE(proj_mo_type), POINTER :: proj_mo => null()
86 END TYPE proj_mo_p_type
87
88! **************************************************************************************************
89! \brief Control parameters for REAL_TIME_PROPAGATION calculations
90! **************************************************************************************************
91 TYPE rtp_control_type
92 LOGICAL :: converged = .false.
93 REAL(kind=dp) :: eps_ener = 0.0_dp
94 INTEGER :: max_iter = 0
95 INTEGER :: mat_exp = 0
96 INTEGER :: propagator = 0
97 LOGICAL :: fixed_ions = .false.
98 INTEGER :: rtp_method = rtp_method_tddft
99 INTEGER :: rtbse_ham = rtp_bse_ham_g0w0
100 INTEGER :: initial_wfn = 0
101 REAL(dp) :: eps_exp = 0.0_dp
102 LOGICAL :: initial_step = .false.
103 LOGICAL :: hfx_redistribute = .false.
104 INTEGER :: aspc_order = 0
105 INTEGER :: sc_check_start = 0
106 LOGICAL :: apply_wfn_mix_init_restart = .false.
107 LOGICAL :: apply_delta_pulse = .false.
108 LOGICAL :: apply_delta_pulse_mag = .false.
109 LOGICAL :: periodic = .false.
110 LOGICAL :: linear_scaling = .false.
111 LOGICAL :: write_restart = .false.
112 INTEGER :: mcweeny_max_iter = 0
113 INTEGER :: acc_ref = 0
114 REAL(dp) :: mcweeny_eps = 0.0_dp
115 INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
116 REAL(kind=dp) :: delta_pulse_scale = 0.0_dp
117 LOGICAL :: velocity_gauge = .false.
118 REAL(kind=dp), DIMENSION(3) :: field = 0.0_dp
119 REAL(kind=dp), DIMENSION(3) :: vec_pot = 0.0_dp
120 LOGICAL :: nl_gauge_transform = .false.
121 LOGICAL :: is_proj_mo = .false.
122 TYPE(proj_mo_p_type), DIMENSION(:), &
123 POINTER :: proj_mo_list => null()
124 ! Switch to turn on moments trace saving
125 LOGICAL :: save_local_moments = .false.
126 INTEGER :: moment_trace_ref_type = use_mom_ref_coac
127 REAL(dp), DIMENSION(:), POINTER :: moment_trace_user_ref_point => null()
128 REAL(dp) :: ft_damping = -1.0_dp
129 REAL(dp) :: ft_t0 = 0.0_dp
130 ! Index 1 : number of the element, Index 2 : coordinates
131 ! e.g. if xx and xz elements are to be printed
132 ! print_pol_elements(1,1) = 1
133 ! print_pol_elements(1,2) = 1
134 ! print_pol_elements(2,1) = 1
135 ! print_pol_elements(2,2) = 3
136 INTEGER, DIMENSION(:, :), POINTER :: print_pol_elements => null()
137 LOGICAL :: pade_requested = .false.
138 REAL(dp) :: pade_e_min = 0.0_dp
139 REAL(dp) :: pade_e_step = 0.02_dp
140 REAL(dp) :: pade_e_max = 100.0_dp
141 REAL(dp) :: pade_fit_e_min = 0.0_dp
142 REAL(dp) :: pade_fit_e_max = 300.0_dp
143 END TYPE rtp_control_type
144
145! **************************************************************************************************
146! \brief Control parameters for DFTB calculations
147! **************************************************************************************************
148 TYPE dftb_control_type
149 LOGICAL :: self_consistent = .false.
150 LOGICAL :: orthogonal_basis = .false.
151 LOGICAL :: dispersion = .false.
152 INTEGER :: dispersion_type = 0
153 LOGICAL :: dftb3_diagonal = .false.
154 LOGICAL :: hb_sr_damp = .false.
155 REAL(kind=dp) :: hb_sr_para = 0.0_dp
156 REAL(kind=dp) :: eps_disp = 0.0_dp
157 REAL(kind=dp) :: epscn = 0.0_dp
158 REAL(kind=dp) :: exp_pre = 0.0_dp
159 REAL(kind=dp) :: scaling = 0.0_dp
160 REAL(kind=dp) :: rcdisp = 0.0_dp
161 REAL(kind=dp), DIMENSION(3) :: sd3 = 0.0_dp
162 REAL(kind=dp), DIMENSION(4) :: sd3bj = 0.0_dp
163 LOGICAL :: do_ewald = .false.
164 CHARACTER(LEN=default_path_length) :: sk_file_path = ""
165 CHARACTER(LEN=default_path_length) :: sk_file_list = ""
166 CHARACTER(LEN=default_string_length), &
167 DIMENSION(:, :), POINTER :: sk_pair_list => null()
168 CHARACTER(LEN=default_path_length) :: uff_force_field = ""
169 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
170 END TYPE dftb_control_type
171
172! **************************************************************************************************
173! \brief Control parameters for xTB calculations
174! **************************************************************************************************
175 TYPE xtb_control_type
176 !
177 INTEGER :: gfn_type = 1
178 !
179 LOGICAL :: do_ewald = .false.
180 LOGICAL :: do_tblite = .false.
181 !
182 INTEGER :: sto_ng = 0
183 INTEGER :: h_sto_ng = 0
184 INTEGER :: tblite_method = 0
185 !
186 INTEGER :: vdw_type = -1
187 CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
188 CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
189 !
190 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
191 REAL(kind=dp) :: epscn = 0.0_dp
192 REAL(kind=dp) :: rcdisp = 0.0_dp
193 REAL(kind=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
194 REAL(kind=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
195 !
196 REAL(kind=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
197 REAL(kind=dp) :: kg = 0.0_dp, kf = 0.0_dp
198 REAL(kind=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
199 REAL(kind=dp) :: ken = 0.0_dp
200 REAL(kind=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
201 REAL(kind=dp) :: ben = 0.0_dp
202 REAL(kind=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
203 REAL(kind=dp) :: enscale = 0.0_dp
204 !
205 LOGICAL :: xb_interaction = .false.
206 LOGICAL :: do_nonbonded = .false.
207 LOGICAL :: coulomb_interaction = .false.
208 LOGICAL :: coulomb_lr = .false.
209 LOGICAL :: tb3_interaction = .false.
210 LOGICAL :: check_atomic_charges = .false.
211 LOGICAL :: var_dipole = .false.
212 !
213 REAL(kind=dp) :: xb_radius = 0.0_dp
214 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
215 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
216 !
217 CHARACTER(LEN=default_string_length), &
218 DIMENSION(:, :), POINTER :: kab_param => null()
219 INTEGER, DIMENSION(:, :), POINTER :: kab_types => null()
220 INTEGER :: kab_nval = 0
221 REAL, DIMENSION(:), POINTER :: kab_vals => null()
222 !
223 TYPE(pair_potential_p_type), POINTER :: nonbonded => null()
224 REAL(kind=dp) :: eps_pair = 0.0_dp
225 REAL(kind=dp), DIMENSION(:, :), &
226 POINTER :: rcpair => null()
227 !
228 ! SRB terms
229 REAL(kind=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
230 REAL(kind=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
231 !
232 ! EN shift in EEQ (molecular=1 or crystaline=2)
233 INTEGER :: enshift_type = 1
234 TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
235 END TYPE xtb_control_type
236
237! **************************************************************************************************
238! \brief Control parameters for semi empirical calculations
239! **************************************************************************************************
240 TYPE semi_empirical_control_type
241 LOGICAL :: orthogonal_basis = .false.
242 LOGICAL :: analytical_gradients = .false.
243 LOGICAL :: force_kdsod_ex = .false.
244 LOGICAL :: do_ewald = .false., do_ewald_r3 = .false., do_ewald_gks = .false.
245 INTEGER :: integral_screening = 0, periodic_type = 0
246 INTEGER :: max_multipole = 0
247 INTEGER :: ga_ncells = 0
248 REAL(kind=dp) :: delta = 0.0_dp
249 ! Dispersion pair potential
250 LOGICAL :: dispersion = .false.
251 REAL(kind=dp) :: rcdisp = 0.0_dp
252 REAL(kind=dp) :: epscn = 0.0_dp
253 REAL(kind=dp), DIMENSION(3) :: sd3 = 0.0_dp
254 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
255 ! Parameters controlling the evaluation of the integrals
256 REAL(kind=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
257 REAL(kind=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
258 REAL(kind=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
259 REAL(kind=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
260 END TYPE semi_empirical_control_type
261
262! **************************************************************************************************
263! \brief Control parameters for GAPW method within QUICKSTEP ***
264! **************************************************************************************************
265 TYPE gapw_control_type
266 INTEGER :: basis_1c = 0
267 REAL(kind=dp) :: eps_fit = 0.0_dp, &
268 eps_iso = 0.0_dp, &
269 eps_vrho0 = 0.0_dp, &
270 eps_svd = 0.0_dp, &
271 eps_cpc = 0.0_dp
272 INTEGER :: ladd_rho0 = 0, &
273 lmax_rho0 = 0, &
274 lmax_sphere = 0, &
275 quadrature = 0
276 LOGICAL :: accurate_xcint = .false.
277 REAL(kind=dp) :: aweights = 0.0_dp
278 REAL(kind=dp), DIMENSION(:), POINTER :: aw => null()
279 LOGICAL :: alpha0_hard_from_input = .false., &
280 force_paw = .false., &
281 non_paw_atoms = .false., &
282 nopaw_as_gpw = .false.
283 REAL(kind=dp) :: alpha0_hard = 0.0_dp
284 REAL(kind=dp) :: max_rad_local = 0.0_dp
285 END TYPE gapw_control_type
286
287! **************************************************************************************************
288! \brief parameters for calculations involving a time dependent electric field
289! **************************************************************************************************
290 TYPE efield_type
291 REAL(kind=dp) :: actual_time = 0.0_dp
292 REAL(kind=dp), DIMENSION(:), POINTER :: polarisation => null()
293 INTEGER :: envelop_id = 0
294 REAL(kind=dp), DIMENSION(:), POINTER :: envelop_r_vars => null()
295 INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => null()
296 REAL(kind=dp) :: strength = 0.0_dp
297 REAL(kind=dp) :: phase_offset = 0.0_dp
298 REAL(kind=dp) :: wavelength = 0.0_dp
299 REAL(kind=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
300 END TYPE efield_type
301
302 TYPE efield_p_type
303 TYPE(efield_type), POINTER :: efield => null()
304 END TYPE efield_p_type
305
306! **************************************************************************************************
307! \brief parameters for calculations involving a time dependent electric field
308! **************************************************************************************************
309 TYPE period_efield_type
310 LOGICAL :: displacement_field = .false.
311 REAL(kind=dp), DIMENSION(3) :: polarisation = 0.0_dp
312 REAL(kind=dp), DIMENSION(3) :: d_filter = 0.0_dp
313 REAL(kind=dp) :: strength = 0.0_dp
314 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
315 INTEGER :: start_frame = 0
316 INTEGER :: end_frame = -1
317 END TYPE period_efield_type
318
319! **************************************************************************************************
320! \brief some parameters useful for mulliken_restraints
321! **************************************************************************************************
322 TYPE mulliken_restraint_type
323 REAL(kind=dp) :: strength = 0.0_dp
324 REAL(kind=dp) :: TARGET = 0.0_dp
325 INTEGER :: natoms = 0
326 INTEGER, POINTER, DIMENSION(:) :: atoms => null()
327 END TYPE mulliken_restraint_type
328
329! **************************************************************************************************
330! \brief some parameters useful for ddapc_restraints
331! **************************************************************************************************
332 TYPE ddapc_restraint_type
333 INTEGER :: ref_count = 0
334 REAL(kind=dp) :: strength = 0.0_dp
335 REAL(kind=dp) :: TARGET = 0.0_dp
336 REAL(kind=dp) :: ddapc_order_p = 0.0_dp
337 INTEGER :: functional_form = 0
338 INTEGER :: natoms = 0
339 INTEGER, POINTER, DIMENSION(:) :: atoms => null()
340 REAL(kind=dp), POINTER, DIMENSION(:) :: coeff => null()
341 INTEGER :: density_type = 0
342 END TYPE ddapc_restraint_type
343
344! **************************************************************************************************
345! \brief some parameters useful for s2_restraints
346! **************************************************************************************************
347 TYPE s2_restraint_type
348 REAL(kind=dp) :: strength = 0.0_dp
349 REAL(kind=dp) :: TARGET = 0.0_dp
350 REAL(kind=dp) :: s2_order_p = 0.0_dp
351 INTEGER :: functional_form = 0
352 END TYPE s2_restraint_type
353
354! **************************************************************************************************
355! \brief some parameters useful for auxiliary density matrix method
356! **************************************************************************************************
357 TYPE admm_block_type
358 INTEGER, DIMENSION(:), ALLOCATABLE :: list
359 END TYPE admm_block_type
360
361 TYPE admm_control_type
362 REAL(kind=dp) :: eps_filter = 0.0_dp
363 INTEGER :: admm_type = 0
364 INTEGER :: purification_method = 0
365 INTEGER :: method = 0
366 LOGICAL :: charge_constrain = .false.
367 INTEGER :: scaling_model = 0
368 INTEGER :: aux_exch_func = 0
369 LOGICAL :: aux_exch_func_param = .false.
370 REAL(kind=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
371 TYPE(admm_block_type), DIMENSION(:), &
372 ALLOCATABLE :: blocks
373 END TYPE admm_control_type
374
375! **************************************************************************************************
376! \brief Parameters for external potential
377! **************************************************************************************************
378 TYPE expot_control_type
379 LOGICAL :: read_from_cube = .false.
380 LOGICAL :: maxwell_solver = .false.
381 LOGICAL :: static = .false.
382 REAL(kind=dp) :: scaling_factor = 0.0_dp
383 END TYPE expot_control_type
384
385! **************************************************************************************************
386! \brief Parameters useful for Maxwell equation evaluation of external potential
387! **************************************************************************************************
388 TYPE maxwell_control_type
389 LOGICAL :: log_test = .false.
390 INTEGER :: int_test = 0
391 REAL(kind=dp) :: real_test = 0.0_dp
392 END TYPE maxwell_control_type
393
394! **************************************************************************************************
395! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
396! eps_pgf_orb: Cutoff value for the interaction of the primitive
397! Gaussian-type functions (primitive basis functions).
398! **************************************************************************************************
399 TYPE qs_control_type
400 INTEGER :: method_id = 0
401 REAL(kind=dp) :: eps_core_charge = 0.0_dp, &
402 eps_kg_orb = 0.0_dp, &
403 eps_pgf_orb = 0.0_dp, &
404 eps_ppl = 0.0_dp, &
405 eps_ppnl = 0.0_dp, &
406 eps_rho_gspace = 0.0_dp, &
407 eps_rho_rspace = 0.0_dp, &
408 eps_filter_matrix = 0.0_dp, &
409 eps_gvg_rspace = 0.0_dp, &
410 progression_factor = 0.0_dp, &
411 relative_cutoff = 0.0_dp
412 LOGICAL :: do_almo_scf = .false.
413 LOGICAL :: do_ls_scf = .false.
414 LOGICAL :: do_kg = .false.
415 LOGICAL :: commensurate_mgrids = .false.
416 LOGICAL :: realspace_mgrids = .false.
417 LOGICAL :: gapw = .false., gapw_xc = .false., gpw = .false., pao = .false.
418 LOGICAL :: lrigpw = .false., rigpw = .false.
419 LOGICAL :: lri_optbas = .false.
420 LOGICAL :: ofgpw = .false.
421 LOGICAL :: dftb = .false.
422 LOGICAL :: xtb = .false.
423 LOGICAL :: semi_empirical = .false.
424 LOGICAL :: mulliken_restraint = .false.
425 LOGICAL :: ddapc_restraint = .false.
426 LOGICAL :: ddapc_restraint_is_spin = .false.
427 LOGICAL :: ddapc_explicit_potential = .false.
428 LOGICAL :: cdft = .false.
429 LOGICAL :: et_coupling_calc = .false.
430 LOGICAL :: s2_restraint = .false.
431 INTEGER :: do_ppl_method = 0
432 INTEGER :: wf_interpolation_method_nr = 0
433 INTEGER :: wf_extrapolation_order = 0
434 INTEGER :: periodicity = 0
435 REAL(kind=dp) :: pairlist_radius = 0.0_dp
436 REAL(kind=dp) :: cutoff = 0.0_dp
437 REAL(kind=dp), DIMENSION(:), POINTER :: e_cutoff => null()
438 TYPE(mulliken_restraint_type), &
439 POINTER :: mulliken_restraint_control => null()
440 TYPE(ddapc_restraint_type), &
441 DIMENSION(:), POINTER :: ddapc_restraint_control => null()
442 TYPE(cdft_control_type), POINTER :: cdft_control => null()
443 TYPE(s2_restraint_type), POINTER :: s2_restraint_control => null()
444 TYPE(dftb_control_type), POINTER :: dftb_control => null()
445 TYPE(xtb_control_type), POINTER :: xtb_control => null()
446 TYPE(semi_empirical_control_type), &
447 POINTER :: se_control => null()
448 TYPE(gapw_control_type), POINTER :: gapw_control => null()
449 TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
450 LOGICAL :: skip_load_balance_distributed = .false.
451 ! Types of subsystems for embedding
452 LOGICAL :: ref_embed_subsys = .false.
453 LOGICAL :: cluster_embed_subsys = .false.
454 LOGICAL :: high_level_embed_subsys = .false.
455 LOGICAL :: dfet_embedded = .false.
456 LOGICAL :: dmfet_embedded = .false.
457 END TYPE qs_control_type
458
459! **************************************************************************************************
460! \brief Control parameters for the SCCS models
461! **************************************************************************************************
462 TYPE sccs_control_type
463 LOGICAL :: sccs_activated = .false.
464 INTEGER :: derivative_method = 0, &
465 max_iter = 0, &
466 method_id = 0
467 REAL(kind=dp) :: alpha_solvent = 0.0_dp, &
468 beta = 0.0_dp, &
469 beta_solvent = 0.0_dp, &
470 delta_rho = 0.0_dp, &
471 eps_sccs = 0.0_dp, &
472 eps_scf = 0.0_dp, &
473 epsilon_solvent = 0.0_dp, &
474 gamma_solvent = 0.0_dp, &
475 mixing = 0.0_dp, &
476 rho_zero = 0.0_dp, &
477 rho_max = 0.0_dp, &
478 rho_min = 0.0_dp
479 END TYPE sccs_control_type
480
481! **************************************************************************************************
482! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
483! \par ATTRIBUTES
484! \par NOTES
485! **************************************************************************************************
486 TYPE stda_control_type
487 LOGICAL :: do_ewald = .false.
488 LOGICAL :: do_exchange = .false.
489 REAL(kind=dp) :: hfx_fraction = 0.0_dp
490 REAL(kind=dp) :: eps_td_filter = 0.0_dp
491 REAL(kind=dp) :: mn_alpha = 0.0_dp
492 REAL(kind=dp) :: mn_beta = 0.0_dp
493 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
494 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
495 END TYPE stda_control_type
496
497! **************************************************************************************************
498! \brief Control parameters for smeared occupation
499! \par ATTRIBUTES
500! \par NOTES
501! **************************************************************************************************
502 TYPE smeared_type
503 REAL(kind=dp), DIMENSION(:), POINTER :: fermia => null()
504 REAL(kind=dp), DIMENSION(:, :), POINTER :: fermib => null()
505 END TYPE smeared_type
506
507! **************************************************************************************************
508! \brief Control parameters for a Time-Dependent DFT calculation.
509! **************************************************************************************************
510 TYPE tddfpt2_control_type
511 !> compute TDDFPT excitation energies and oscillator strengths
512 LOGICAL :: enabled = .false.
513 !> number of excited states to converge
514 INTEGER :: nstates = 0
515 !> maximal number of iterations to be performed
516 INTEGER :: niters = 0
517 !> maximal number of Krylov space vectors
518 INTEGER :: nkvs = 0
519 !> number of unoccupied (virtual) molecular orbitals to consider
520 INTEGER :: nlumo = 0
521 !> minimal number of MPI processes to be used per excited state
522 INTEGER :: nprocs = 0
523 !> type of kernel function/approximation to use
524 INTEGER :: kernel = 0
525 !> type of spin excitations to compute
526 INTEGER :: spinflip = 0
527 !> for full kernel, do we have HFX/ADMM
528 LOGICAL :: do_hfx = .false.
529 LOGICAL :: do_admm = .false.
530 !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
531 LOGICAL :: do_hfxsr = .false.
532 LOGICAL :: hfxsr_re_int = .true.
533 INTEGER :: hfxsr_primbas = 0
534 LOGICAL :: do_hfxlr = .false.
535 REAL(kind=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
536 LOGICAL :: do_exck = .false.
537 !> options used in sTDA calculation (Kernel)
538 TYPE(stda_control_type) :: stda_control = stda_control_type()
539 !> algorithm to correct orbital energies
540 INTEGER :: oe_corr = 0
541 !> eigenvalue shifts
542 REAL(kind=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
543 !> active orbitals
544 INTEGER, DIMENSION(2) :: nactive = -1
545 !> target accuracy
546 REAL(kind=dp) :: conv = 0.0_dp
547 !> the smallest excitation amplitude to print
548 REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
549 !> threshold which controls when two wave functions considered to be orthogonal:
550 !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
551 REAL(kind=dp) :: orthogonal_eps = 0.0_dp
552 !> read guess wave functions from restart file if exists
553 LOGICAL :: is_restart = .false.
554 !> compute triplet excited states using spin-unpolarised molecular orbitals
555 LOGICAL :: rks_triplets = .false.
556 !> local resolution of identity for Coulomb contribution
557 LOGICAL :: do_lrigpw = .false.
558 !> smeared occupation
559 LOGICAL :: do_smearing = .false.
560 !> dynamical correlation
561 LOGICAL :: do_bse = .false.
562 LOGICAL :: do_bse_w_only = .false.
563 LOGICAL :: do_bse_gw_only = .false.
564 ! automatic generation of auxiliary basis for LRI-TDDFT
565 INTEGER :: auto_basis_p_lri_aux = 1
566 !> use symmetric definition of ADMM Kernel correction
567 LOGICAL :: admm_symm = .false.
568 !> Use/Ignore possible ADMM Kernel XC correction
569 LOGICAL :: admm_xc_correction = .false.
570 ! Compute exciton descriptors
571 LOGICAL :: do_exciton_descriptors = .false.
572 LOGICAL :: do_directional_exciton_descriptors = .false.
573 !
574 ! DIPOLE_MOMENTS subsection
575 !
576 ! form of the dipole operator used to compute oscillator strengths
577 INTEGER :: dipole_form = 0
578 !> type of the reference point used for calculation of electrostatic dipole moments
579 INTEGER :: dipole_reference = 0
580 !> user-defined reference point
581 REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => null()
582 !
583 ! SOC subsection
584 LOGICAL :: do_soc = .false.
585 !
586 ! MGRID subsection
587 !
588 !> number of plain-wave grids
589 INTEGER :: mgrid_ngrids = 0
590 !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
591 LOGICAL :: mgrid_commensurate_mgrids = .false.
592 !> signals that MGRID section has been explicitly given. Other mgrid_* variables
593 !> are not initialised when it is equal to .FALSE. as in this case the default
594 !> set of plain-wave grids will be used
595 LOGICAL :: mgrid_is_explicit = .false.
596 !> same as qs_control%realspace_mgrids
597 LOGICAL :: mgrid_realspace_mgrids = .false.
598 !> do not perform load balancing
599 LOGICAL :: mgrid_skip_load_balance = .false.
600 !> cutoff value at the finest grid level
601 REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
602 !> cutoff at the next grid level will be smaller then the cutoff
603 !> at the current grid by this number of times
604 REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
605 !> cutoff that determines to which grid a particular Gaussian function will be mapped
606 REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
607 !> manually provided the list of cutoff values for each grid level
608 !> (when it is null(), the cutoff values will be assigned automatically)
609 REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => null()
610 !> Parameter for smeared occupation TDA
611 TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => null()
612 END TYPE tddfpt2_control_type
613
614! **************************************************************************************************
615!> \brief
616! **************************************************************************************************
617 TYPE rixs_control_type
618
619 LOGICAL :: enabled = .false.
620 INTEGER :: core_states = 0
621 INTEGER :: valence_states = 0
622
623 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
624 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => null()
625
626 END TYPE rixs_control_type
627
628! **************************************************************************************************
629! \brief Control parameters for a DFT calculation
630! \par History
631! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
632! **************************************************************************************************
633 TYPE dft_control_type
634 TYPE(admm_control_type), POINTER :: admm_control => null()
635 TYPE(period_efield_type), POINTER :: period_efield => null()
636 TYPE(qs_control_type), POINTER :: qs_control => null()
637 TYPE(rtp_control_type), POINTER :: rtp_control => null()
638 TYPE(sccs_control_type), POINTER :: sccs_control => null()
639 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
640 TYPE(rixs_control_type), POINTER :: rixs_control => null()
641 TYPE(xas_control_type), POINTER :: xas_control => null()
642 TYPE(expot_control_type), POINTER :: expot_control => null()
643 TYPE(maxwell_control_type), POINTER :: maxwell_control => null()
644 TYPE(smeagol_control_type), POINTER :: smeagol_control => null()
645 TYPE(efield_p_type), POINTER, &
646 DIMENSION(:) :: efield_fields => null()
647 TYPE(hairy_probes_type), POINTER, &
648 DIMENSION(:) :: probe => null()
649 INTEGER :: nspins = 0, &
650 charge = 0, &
651 multiplicity = 0, &
652 sic_method_id = 0, &
653 plus_u_method_id = 0, &
654 dir_surf_dip = 0, &
655 nimages = 1
656 INTEGER :: sic_list_id = 0
657 INTEGER :: auto_basis_ri_aux = 1, &
658 auto_basis_aux_fit = 1, &
659 auto_basis_lri_aux = 1, &
660 auto_basis_p_lri_aux = 1, &
661 auto_basis_ri_hxc = 1, &
662 auto_basis_ri_xas = 1, &
663 auto_basis_ri_hfx = 1
664 REAL(kind=dp) :: relax_multiplicity = 0.0_dp, &
665 sic_scaling_a = 0.0_dp, &
666 sic_scaling_b = 0.0_dp, &
667 pos_dir_surf_dip = 0.0_dp
668 LOGICAL :: do_xas_calculation = .false., &
669 do_xas_tdp_calculation = .false., &
670 drho_by_collocation = .false., &
671 use_kinetic_energy_density = .false., &
672 restricted = .false., &
673 roks = .false., &
674 uks = .false., &
675 lsd = .false., &
676 dft_plus_u = .false., &
677 apply_efield = .false., &
678 apply_efield_field = .false., &
679 apply_vector_potential = .false., &
680 apply_period_efield = .false., &
681 apply_external_potential = .false., &
682 eval_external_potential = .false., &
683 do_admm = .false., &
684 do_admm_dm = .false., &
685 do_admm_mo = .false., &
686 smear = .false., &
687 low_spin_roks = .false., &
688 apply_external_density = .false., &
689 read_external_density = .false., &
690 apply_external_vxc = .false., &
691 read_external_vxc = .false., &
692 correct_surf_dip = .false., &
693 surf_dip_correct_switch = .false., &
694 switch_surf_dip = .false., &
695 correct_el_density_dip = .false., &
696 do_sccs = .false., &
697 apply_embed_pot = .false., &
698 apply_dmfet_pot = .false., &
699 hairy_probes = .false.
700 END TYPE dft_control_type
701
702 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'cp_control_types'
703
704 ! Public data types
705
706 PUBLIC :: dft_control_type, &
707 qs_control_type, &
708 gapw_control_type, &
709 tddfpt2_control_type, &
710 rixs_control_type, &
711 proj_mo_type, &
712 efield_type, &
713 mulliken_restraint_type, &
714 ddapc_restraint_type, &
715 dftb_control_type, &
716 xtb_control_type, &
717 semi_empirical_control_type, &
718 s2_restraint_type, &
719 admm_control_type, &
720 maxwell_control_type, &
721 expot_control_type, &
722 rtp_control_type, &
723 sccs_control_type, &
724 stda_control_type, &
725 smeared_type, &
726 hairy_probes_type
727
728 ! Public subroutines
729
730 PUBLIC :: dft_control_release, &
731 dft_control_create, &
732 admm_control_create, &
733 admm_control_release, &
734 maxwell_control_create, &
735 expot_control_create, &
736 ddapc_control_create, &
737 rixs_control_create, &
738 rixs_control_release
739
740CONTAINS
741
742! **************************************************************************************************
743!> \brief create the mulliken_restraint_type
744!> \param mulliken_restraint_control ...
745!> \par History
746!> 02.2005 created [Joost VandeVondele]
747! **************************************************************************************************
748 SUBROUTINE mulliken_control_create(mulliken_restraint_control)
749 TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
750
751 mulliken_restraint_control%strength = 0.1_dp
752 mulliken_restraint_control%target = 1.0_dp
753 mulliken_restraint_control%natoms = 0
754 NULLIFY (mulliken_restraint_control%atoms)
755 END SUBROUTINE mulliken_control_create
756
757! **************************************************************************************************
758!> \brief release the mulliken_restraint_type
759!> \param mulliken_restraint_control ...
760!> \par History
761!> 02.2005 created [Joost VandeVondele]
762! **************************************************************************************************
763 SUBROUTINE mulliken_control_release(mulliken_restraint_control)
764 TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
765
766 IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
767 DEALLOCATE (mulliken_restraint_control%atoms)
768 mulliken_restraint_control%strength = 0.0_dp
769 mulliken_restraint_control%target = 0.0_dp
770 mulliken_restraint_control%natoms = 0
771 END SUBROUTINE mulliken_control_release
772
773! **************************************************************************************************
774!> \brief create the ddapc_restraint_type
775!> \param ddapc_restraint_control ...
776!> \par History
777!> 02.2006 created [Joost VandeVondele]
778! **************************************************************************************************
779 SUBROUTINE ddapc_control_create(ddapc_restraint_control)
780 TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
781
782 ddapc_restraint_control%density_type = do_full_density
783 ddapc_restraint_control%strength = 0.1_dp
784 ddapc_restraint_control%ddapc_order_p = 0.0_dp
785 ddapc_restraint_control%functional_form = -1
786 ddapc_restraint_control%target = 1.0_dp
787 ddapc_restraint_control%natoms = 0
788 NULLIFY (ddapc_restraint_control%atoms)
789 NULLIFY (ddapc_restraint_control%coeff)
790
791 END SUBROUTINE ddapc_control_create
792
793! **************************************************************************************************
794!> \brief release the ddapc_restraint_type
795!> \param ddapc_restraint_control ...
796!> \par History
797!> 02.2006 created [Joost VandeVondele]
798! **************************************************************************************************
799 SUBROUTINE ddapc_control_release(ddapc_restraint_control)
800 TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
801
802 IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
803 DEALLOCATE (ddapc_restraint_control%atoms)
804 IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
805 DEALLOCATE (ddapc_restraint_control%coeff)
806 ddapc_restraint_control%strength = 0.0_dp
807 ddapc_restraint_control%target = 0.0_dp
808 ddapc_restraint_control%natoms = 0
809 END SUBROUTINE ddapc_control_release
810
811! **************************************************************************************************
812!> \brief create the s2_restraint_type
813!> \param s2_restraint_control ...
814!> \par History
815!> 03.2006 created [Joost VandeVondele]
816! **************************************************************************************************
817 SUBROUTINE s2_control_create(s2_restraint_control)
818 TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
819
820 s2_restraint_control%strength = 0.1_dp
821 s2_restraint_control%s2_order_p = 0.0_dp
822 s2_restraint_control%functional_form = -1
823 s2_restraint_control%target = 1.0_dp
824 END SUBROUTINE s2_control_create
825
826! **************************************************************************************************
827!> \brief release the s2_restraint_type
828!> \param s2_restraint_control ...
829!> \par History
830!> 03.2006 created [Joost VandeVondele]
831! **************************************************************************************************
832 SUBROUTINE s2_control_release(s2_restraint_control)
833 TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
834
835 s2_restraint_control%strength = 0.0_dp
836 s2_restraint_control%target = 0.0_dp
837 END SUBROUTINE s2_control_release
838
839! **************************************************************************************************
840!> \brief allocates and perform a very basic initialization
841!> \param dft_control the object to create
842!> \par History
843!> 02.2003 created [fawzi]
844!> \author fawzi
845! **************************************************************************************************
846 SUBROUTINE dft_control_create(dft_control)
847 TYPE(dft_control_type), INTENT(OUT) :: dft_control
848
849 NULLIFY (dft_control%xas_control)
850 NULLIFY (dft_control%qs_control)
851 NULLIFY (dft_control%tddfpt2_control)
852 NULLIFY (dft_control%rixs_control)
853 NULLIFY (dft_control%efield_fields)
854 NULLIFY (dft_control%period_efield)
855 NULLIFY (dft_control%admm_control)
856 NULLIFY (dft_control%expot_control)
857 NULLIFY (dft_control%maxwell_control)
858 NULLIFY (dft_control%smeagol_control)
859 NULLIFY (dft_control%rtp_control)
860 NULLIFY (dft_control%sccs_control)
861 NULLIFY (dft_control%probe)
862 dft_control%do_sccs = .false.
863 dft_control%apply_embed_pot = .false.
864 dft_control%apply_dmfet_pot = .false.
865 dft_control%hairy_probes = .false.
866 CALL qs_control_create(dft_control%qs_control)
867 CALL tddfpt2_control_create(dft_control%tddfpt2_control)
868 CALL rixs_control_create(dft_control%rixs_control)
869 CALL smeagol_control_create(dft_control%smeagol_control)
870 END SUBROUTINE dft_control_create
871
872! **************************************************************************************************
873!> \brief ...
874!> \param dft_control ...
875!> \par History
876!> 02.2003 created [fawzi]
877!> \author fawzi
878! **************************************************************************************************
879 SUBROUTINE dft_control_release(dft_control)
880 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
881
882 INTEGER :: i
883
884 CALL qs_control_release(dft_control%qs_control)
885 CALL tddfpt2_control_release(dft_control%tddfpt2_control)
886 CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
887 IF (ASSOCIATED(dft_control%xas_control)) THEN
888 CALL xas_control_release(dft_control%xas_control)
889 DEALLOCATE (dft_control%xas_control)
890 END IF
891 CALL admm_control_release(dft_control%admm_control)
892 CALL expot_control_release(dft_control%expot_control)
893 CALL maxwell_control_release(dft_control%maxwell_control)
894 CALL smeagol_control_release(dft_control%smeagol_control)
895 CALL efield_fields_release(dft_control%efield_fields)
896 IF (ASSOCIATED(dft_control%probe)) THEN
897 DO i = 1, SIZE(dft_control%probe)
898 DEALLOCATE (dft_control%probe(i)%atom_ids)
899 END DO
900 DEALLOCATE (dft_control%probe)
901 END IF
902 IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
903 IF (ASSOCIATED(dft_control%period_efield)) THEN
904 DEALLOCATE (dft_control%period_efield)
905 END IF
906 IF (ASSOCIATED(dft_control%rtp_control)) THEN
907 CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
908 DEALLOCATE (dft_control%rtp_control)
909 END IF
910
911 END SUBROUTINE dft_control_release
912
913! **************************************************************************************************
914!> \brief ...
915!> \param qs_control ...
916! **************************************************************************************************
917 SUBROUTINE qs_control_create(qs_control)
918 TYPE(qs_control_type), POINTER :: qs_control
919
920 cpassert(.NOT. ASSOCIATED(qs_control))
921 ALLOCATE (qs_control)
922
923 NULLIFY (qs_control%e_cutoff)
924 NULLIFY (qs_control%gapw_control)
925 NULLIFY (qs_control%mulliken_restraint_control)
926 NULLIFY (qs_control%ddapc_restraint_control)
927 NULLIFY (qs_control%s2_restraint_control)
928 NULLIFY (qs_control%se_control)
929 NULLIFY (qs_control%dftb_control)
930 NULLIFY (qs_control%xtb_control)
931 NULLIFY (qs_control%cdft_control)
932 NULLIFY (qs_control%ddapc_restraint_control)
933
934 ALLOCATE (qs_control%mulliken_restraint_control)
935 CALL mulliken_control_create(qs_control%mulliken_restraint_control)
936 ALLOCATE (qs_control%s2_restraint_control)
937 CALL s2_control_create(qs_control%s2_restraint_control)
938 ALLOCATE (qs_control%gapw_control)
939 CALL se_control_create(qs_control%se_control)
940 CALL dftb_control_create(qs_control%dftb_control)
941 CALL xtb_control_create(qs_control%xtb_control)
942 ALLOCATE (qs_control%cdft_control)
943 CALL cdft_control_create(qs_control%cdft_control)
944 END SUBROUTINE qs_control_create
945
946! **************************************************************************************************
947!> \brief ...
948!> \param qs_control ...
949! **************************************************************************************************
950 SUBROUTINE qs_control_release(qs_control)
951 TYPE(qs_control_type), POINTER :: qs_control
952
953 INTEGER :: i
954
955 IF (ASSOCIATED(qs_control)) THEN
956 CALL mulliken_control_release(qs_control%mulliken_restraint_control)
957 DEALLOCATE (qs_control%mulliken_restraint_control)
958 CALL s2_control_release(qs_control%s2_restraint_control)
959 DEALLOCATE (qs_control%s2_restraint_control)
960 CALL se_control_release(qs_control%se_control)
961 CALL dftb_control_release(qs_control%dftb_control)
962 CALL xtb_control_release(qs_control%xtb_control)
963 IF (ASSOCIATED(qs_control%cdft_control)) THEN
964 CALL cdft_control_release(qs_control%cdft_control)
965 DEALLOCATE (qs_control%cdft_control)
966 END IF
967
968 IF (ASSOCIATED(qs_control%e_cutoff)) THEN
969 DEALLOCATE (qs_control%e_cutoff)
970 END IF
971 IF (ASSOCIATED(qs_control%gapw_control)) THEN
972 IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
973 DEALLOCATE (qs_control%gapw_control%aw)
974 END IF
975 DEALLOCATE (qs_control%gapw_control)
976 END IF
977 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
978 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
979 CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
980 END DO
981 DEALLOCATE (qs_control%ddapc_restraint_control)
982 END IF
983 DEALLOCATE (qs_control)
984 END IF
985 END SUBROUTINE qs_control_release
986
987! **************************************************************************************************
988!> \brief allocate control options for Time-Dependent Density Functional Theory calculation
989!> \param tddfpt_control an object to create
990!> \par History
991!> * 05.2016 created [Sergey Chulkov]
992! **************************************************************************************************
993 SUBROUTINE tddfpt2_control_create(tddfpt_control)
994 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
995
996 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_create'
997
998 INTEGER :: handle
999
1000 cpassert(.NOT. ASSOCIATED(tddfpt_control))
1001 CALL timeset(routinen, handle)
1002
1003 ALLOCATE (tddfpt_control)
1004 tddfpt_control%do_soc = .false.
1005
1006 CALL timestop(handle)
1007 END SUBROUTINE tddfpt2_control_create
1008
1009! **************************************************************************************************
1010!> \brief release memory allocated for TDDFT control options
1011!> \param tddfpt_control an object to release
1012!> \par History
1013!> * 05.2016 created [Sergey Chulkov]
1014! **************************************************************************************************
1015 SUBROUTINE tddfpt2_control_release(tddfpt_control)
1016 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1017
1018 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_release'
1019
1020 INTEGER :: handle
1021
1022 CALL timeset(routinen, handle)
1023
1024 IF (ASSOCIATED(tddfpt_control)) THEN
1025 DEALLOCATE (tddfpt_control)
1026 END IF
1027
1028 CALL timestop(handle)
1029 END SUBROUTINE tddfpt2_control_release
1030
1031! **************************************************************************************************
1032!> \brief Creates and initializes the rixs_control_type
1033!> \param rixs_control the type to initialize
1034! **************************************************************************************************
1035 SUBROUTINE rixs_control_create(rixs_control)
1036 TYPE(rixs_control_type), POINTER :: rixs_control
1037
1038 cpassert(.NOT. ASSOCIATED(rixs_control))
1039 ALLOCATE (rixs_control)
1040
1041 NULLIFY (rixs_control%tddfpt2_control)
1042 CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1043 NULLIFY (rixs_control%xas_tdp_control)
1044 CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1045
1046 END SUBROUTINE rixs_control_create
1047
1048! **************************************************************************************************
1049!> \brief Releases the rixs_control_type
1050!> \param rixs_control ...
1051! **************************************************************************************************
1052 SUBROUTINE rixs_control_release(rixs_control)
1053 TYPE(rixs_control_type), POINTER :: rixs_control
1054
1055 IF (ASSOCIATED(rixs_control)) THEN
1056 CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1057 CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1058
1059 DEALLOCATE (rixs_control)
1060 END IF
1061
1062 END SUBROUTINE rixs_control_release
1063
1064! **************************************************************************************************
1065!> \brief ...
1066!> \param proj_mo_list ...
1067! **************************************************************************************************
1068 SUBROUTINE proj_mo_list_release(proj_mo_list)
1069 TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1070
1071 INTEGER :: i, mo_ref_nbr
1072
1073 IF (ASSOCIATED(proj_mo_list)) THEN
1074 DO i = 1, SIZE(proj_mo_list)
1075 IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1076 IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) &
1077 DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1078 IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1079 DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1080 CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1081 END DO
1082 DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1083 END IF
1084 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) &
1085 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1086 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) &
1087 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1088 DEALLOCATE (proj_mo_list(i)%proj_mo)
1089 END IF
1090 END DO
1091 DEALLOCATE (proj_mo_list)
1092 END IF
1093 END SUBROUTINE proj_mo_list_release
1094
1095! **************************************************************************************************
1096!> \brief ...
1097!> \param efield_fields ...
1098! **************************************************************************************************
1099 SUBROUTINE efield_fields_release(efield_fields)
1100 TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1101
1102 INTEGER :: i
1103
1104 IF (ASSOCIATED(efield_fields)) THEN
1105 DO i = 1, SIZE(efield_fields)
1106 IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1107 IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1108 DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1109 END IF
1110 IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1111 DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1112 END IF
1113 IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) &
1114 DEALLOCATE (efield_fields(i)%efield%polarisation)
1115 DEALLOCATE (efield_fields(i)%efield)
1116 END IF
1117 END DO
1118 DEALLOCATE (efield_fields)
1119 END IF
1120 END SUBROUTINE efield_fields_release
1121
1122! **************************************************************************************************
1123!> \brief ...
1124!> \param dftb_control ...
1125! **************************************************************************************************
1126 SUBROUTINE dftb_control_create(dftb_control)
1127 TYPE(dftb_control_type), POINTER :: dftb_control
1128
1129 cpassert(.NOT. ASSOCIATED(dftb_control))
1130 ALLOCATE (dftb_control)
1131
1132 NULLIFY (dftb_control%sk_pair_list)
1133 END SUBROUTINE dftb_control_create
1134
1135! **************************************************************************************************
1136!> \brief ...
1137!> \param dftb_control ...
1138! **************************************************************************************************
1139 SUBROUTINE dftb_control_release(dftb_control)
1140 TYPE(dftb_control_type), POINTER :: dftb_control
1141
1142 IF (ASSOCIATED(dftb_control)) THEN
1143 IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1144 DEALLOCATE (dftb_control%sk_pair_list)
1145 END IF
1146 DEALLOCATE (dftb_control)
1147 END IF
1148 END SUBROUTINE dftb_control_release
1149
1150! **************************************************************************************************
1151!> \brief ...
1152!> \param xtb_control ...
1153! **************************************************************************************************
1154 SUBROUTINE xtb_control_create(xtb_control)
1155 TYPE(xtb_control_type), POINTER :: xtb_control
1156
1157 cpassert(.NOT. ASSOCIATED(xtb_control))
1158 ALLOCATE (xtb_control)
1159
1160 NULLIFY (xtb_control%kab_param)
1161 NULLIFY (xtb_control%kab_vals)
1162 NULLIFY (xtb_control%kab_types)
1163 NULLIFY (xtb_control%nonbonded)
1164 NULLIFY (xtb_control%rcpair)
1165
1166 END SUBROUTINE xtb_control_create
1167
1168! **************************************************************************************************
1169!> \brief ...
1170!> \param xtb_control ...
1171! **************************************************************************************************
1172 SUBROUTINE xtb_control_release(xtb_control)
1173 TYPE(xtb_control_type), POINTER :: xtb_control
1174
1175 IF (ASSOCIATED(xtb_control)) THEN
1176 IF (ASSOCIATED(xtb_control%kab_param)) THEN
1177 DEALLOCATE (xtb_control%kab_param)
1178 END IF
1179 IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1180 DEALLOCATE (xtb_control%kab_vals)
1181 END IF
1182 IF (ASSOCIATED(xtb_control%kab_types)) THEN
1183 DEALLOCATE (xtb_control%kab_types)
1184 END IF
1185 IF (ASSOCIATED(xtb_control%rcpair)) THEN
1186 DEALLOCATE (xtb_control%rcpair)
1187 END IF
1188 IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1189 CALL pair_potential_p_release(xtb_control%nonbonded)
1190 END IF
1191 DEALLOCATE (xtb_control)
1192 END IF
1193 END SUBROUTINE xtb_control_release
1194
1195! **************************************************************************************************
1196!> \brief ...
1197!> \param se_control ...
1198! **************************************************************************************************
1199 SUBROUTINE se_control_create(se_control)
1200 TYPE(semi_empirical_control_type), POINTER :: se_control
1201
1202 cpassert(.NOT. ASSOCIATED(se_control))
1203 ALLOCATE (se_control)
1204 END SUBROUTINE se_control_create
1205
1206! **************************************************************************************************
1207!> \brief ...
1208!> \param se_control ...
1209! **************************************************************************************************
1210 SUBROUTINE se_control_release(se_control)
1211 TYPE(semi_empirical_control_type), POINTER :: se_control
1212
1213 IF (ASSOCIATED(se_control)) THEN
1214 DEALLOCATE (se_control)
1215 END IF
1216 END SUBROUTINE se_control_release
1217
1218! **************************************************************************************************
1219!> \brief ...
1220!> \param admm_control ...
1221! **************************************************************************************************
1222 SUBROUTINE admm_control_create(admm_control)
1223 TYPE(admm_control_type), POINTER :: admm_control
1224
1225 cpassert(.NOT. ASSOCIATED(admm_control))
1226 ALLOCATE (admm_control)
1227
1228 END SUBROUTINE admm_control_create
1229
1230! **************************************************************************************************
1231!> \brief ...
1232!> \param admm_control ...
1233! **************************************************************************************************
1234 SUBROUTINE admm_control_release(admm_control)
1235 TYPE(admm_control_type), POINTER :: admm_control
1236
1237 IF (ASSOCIATED(admm_control)) THEN
1238 DEALLOCATE (admm_control)
1239 END IF
1240 END SUBROUTINE admm_control_release
1241
1242! **************************************************************************************************
1243!> \brief ...
1244!> \param expot_control ...
1245! **************************************************************************************************
1246 SUBROUTINE expot_control_create(expot_control)
1247 TYPE(expot_control_type), POINTER :: expot_control
1248
1249 cpassert(.NOT. ASSOCIATED(expot_control))
1250 ALLOCATE (expot_control)
1251 expot_control%read_from_cube = .false.
1252 expot_control%maxwell_solver = .false.
1253 expot_control%static = .true.
1254 expot_control%scaling_factor = 1.0_dp
1255
1256 END SUBROUTINE expot_control_create
1257
1258! **************************************************************************************************
1259!> \brief ...
1260!> \param expot_control ...
1261! **************************************************************************************************
1262 SUBROUTINE expot_control_release(expot_control)
1263 TYPE(expot_control_type), POINTER :: expot_control
1264
1265 IF (ASSOCIATED(expot_control)) THEN
1266 DEALLOCATE (expot_control)
1267 END IF
1268
1269 END SUBROUTINE expot_control_release
1270
1271! **************************************************************************************************
1272!> \brief ...
1273!> \param maxwell_control ...
1274! **************************************************************************************************
1275 SUBROUTINE maxwell_control_create(maxwell_control)
1276 TYPE(maxwell_control_type), POINTER :: maxwell_control
1277
1278 cpassert(.NOT. ASSOCIATED(maxwell_control))
1279 ALLOCATE (maxwell_control)
1280
1281 END SUBROUTINE maxwell_control_create
1282
1283! **************************************************************************************************
1284!> \brief ...
1285!> \param maxwell_control ...
1286! **************************************************************************************************
1287 SUBROUTINE maxwell_control_release(maxwell_control)
1288 TYPE(maxwell_control_type), POINTER :: maxwell_control
1289
1290 IF (ASSOCIATED(maxwell_control)) THEN
1291 DEALLOCATE (maxwell_control)
1292 END IF
1293
1294 END SUBROUTINE maxwell_control_release
1295
1296END MODULE cp_control_types
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_control_types::rixs_control_release
subroutine, public rixs_control_release(rixs_control)
Releases the rixs_control_type.
Definition cp_control_types.F:1053
cp_control_types::admm_control_release
subroutine, public admm_control_release(admm_control)
...
Definition cp_control_types.F:1235
cp_control_types::dft_control_create
subroutine, public dft_control_create(dft_control)
allocates and perform a very basic initialization
Definition cp_control_types.F:847
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1247
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1276
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:780
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1223
cp_control_types::dft_control_release
subroutine, public dft_control_release(dft_control)
...
Definition cp_control_types.F:880
cp_control_types::rixs_control_create
subroutine, public rixs_control_create(rixs_control)
Creates and initializes the rixs_control_type.
Definition cp_control_types.F:1036
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
dft_plus_u
Add the DFT+U contribution to the Hamiltonian matrix.
Definition dft_plus_u.F:18
eeq_input
Input definition and setup for EEQ model.
Definition eeq_input.F:12
hairy_probes
Definition hairy_probes.F:8
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition input_constants.F:504
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:957
input_constants::rtp_bse_ham_g0w0
integer, parameter, public rtp_bse_ham_g0w0
Definition input_constants.F:960
input_constants::do_full_density
integer, parameter, public do_full_density
Definition input_constants.F:42
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24
pair_potential_types
Definition pair_potential_types.F:14
pair_potential_types::pair_potential_p_release
subroutine, public pair_potential_p_release(potparm)
Release Data-structure that constains potential parameters.
Definition pair_potential_types.F:1011
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_cdft_types::cdft_control_release
subroutine, public cdft_control_release(cdft_control)
release the cdft_control_type
Definition qs_cdft_types.F:433
qs_cdft_types::cdft_control_create
subroutine, public cdft_control_create(cdft_control)
create the cdft_control_type
Definition qs_cdft_types.F:353
smeagol_control_types
Input control types for NEGF/SMEAGOL transport calculations.
Definition smeagol_control_types.F:15
smeagol_control_types::smeagol_control_release
subroutine, public smeagol_control_release(smeagol_control)
release SMEAGOL control object
Definition smeagol_control_types.F:365
smeagol_control_types::smeagol_control_create
subroutine, public smeagol_control_create(smeagol_control)
allocate control options for SMEAGOL calculation
Definition smeagol_control_types.F:341
sto_ng
Definition sto_ng.F:13
xas_control
Defines control structures, which contain the parameters and the settings for the calculations.
Definition xas_control.F:12
xas_control::xas_control_release
subroutine, public xas_control_release(xas_control)
...
Definition xas_control.F:294
xas_tdp_types
Define XAS TDP control type and associated create, release, etc subroutines, as well as XAS TDP envir...
Definition xas_tdp_types.F:13
xas_tdp_types::xas_tdp_control_release
subroutine, public xas_tdp_control_release(xas_tdp_control)
Releases the xas_tdp_control_type.
Definition xas_tdp_types.F:452
xas_tdp_types::xas_tdp_control_create
subroutine, public xas_tdp_control_create(xas_tdp_control)
Creates and initializes the xas_tdp_control_type.
Definition xas_tdp_types.F:386
cp_control_types::admm_control_type
Definition cp_control_types.F:361
cp_control_types::ddapc_restraint_type
Definition cp_control_types.F:332
cp_control_types::dft_control_type
Definition cp_control_types.F:633
cp_control_types::dftb_control_type
Definition cp_control_types.F:148
cp_control_types::efield_type
Definition cp_control_types.F:290
cp_control_types::expot_control_type
Definition cp_control_types.F:378
cp_control_types::gapw_control_type
Definition cp_control_types.F:265
cp_control_types::hairy_probes_type
Definition cp_control_types.F:45
cp_control_types::maxwell_control_type
Definition cp_control_types.F:388
cp_control_types::mulliken_restraint_type
Definition cp_control_types.F:322
cp_control_types::proj_mo_type
Definition cp_control_types.F:69
cp_control_types::qs_control_type
Definition cp_control_types.F:399
cp_control_types::rixs_control_type
Definition cp_control_types.F:617
cp_control_types::rtp_control_type
Definition cp_control_types.F:91
cp_control_types::s2_restraint_type
Definition cp_control_types.F:347
cp_control_types::sccs_control_type
Definition cp_control_types.F:462
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:240
cp_control_types::smeared_type
Definition cp_control_types.F:502
cp_control_types::stda_control_type
Definition cp_control_types.F:486
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:510
cp_control_types::xtb_control_type
Definition cp_control_types.F:175
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:115
eeq_input::eeq_solver_type
Definition eeq_input.F:27
pair_potential_types::pair_potential_p_type
Definition pair_potential_types.F:397
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:219
smeagol_control_types::smeagol_control_type
SMEAGOL-related input parameters.
Definition smeagol_control_types.F:44
xas_control::xas_control_type
A type that holds controlling information for a xas calculation.
Definition xas_control.F:40
xas_tdp_types::xas_tdp_control_type
Type containing control information for TDP XAS calculations.
Definition xas_tdp_types.F:102