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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 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Defines control structures, which contain the parameters and the
10!> settings for the DFT-based calculations.
11! **************************************************************************************************
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 :: alpha0_hard_from_input = .false., &
277 force_paw = .false., &
278 non_paw_atoms = .false., &
279 nopaw_as_gpw = .false.
280 REAL(kind=dp) :: alpha0_hard = 0.0_dp
281 REAL(kind=dp) :: max_rad_local = 0.0_dp
282 END TYPE gapw_control_type
283
284! **************************************************************************************************
285! \brief parameters for calculations involving a time dependent electric field
286! **************************************************************************************************
287 TYPE efield_type
288 REAL(kind=dp) :: actual_time = 0.0_dp
289 REAL(kind=dp), DIMENSION(:), POINTER :: polarisation => null()
290 INTEGER :: envelop_id = 0
291 REAL(kind=dp), DIMENSION(:), POINTER :: envelop_r_vars => null()
292 INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => null()
293 REAL(kind=dp) :: strength = 0.0_dp
294 REAL(kind=dp) :: phase_offset = 0.0_dp
295 REAL(kind=dp) :: wavelength = 0.0_dp
296 REAL(kind=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
297 END TYPE efield_type
298
299 TYPE efield_p_type
300 TYPE(efield_type), POINTER :: efield => null()
301 END TYPE efield_p_type
302
303! **************************************************************************************************
304! \brief parameters for calculations involving a time dependent electric field
305! **************************************************************************************************
306 TYPE period_efield_type
307 LOGICAL :: displacement_field = .false.
308 REAL(kind=dp), DIMENSION(3) :: polarisation = 0.0_dp
309 REAL(kind=dp), DIMENSION(3) :: d_filter = 0.0_dp
310 REAL(kind=dp) :: strength = 0.0_dp
311 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
312 INTEGER :: start_frame = 0
313 INTEGER :: end_frame = -1
314 END TYPE period_efield_type
315
316! **************************************************************************************************
317! \brief some parameters useful for mulliken_restraints
318! **************************************************************************************************
319 TYPE mulliken_restraint_type
320 REAL(kind=dp) :: strength = 0.0_dp
321 REAL(kind=dp) :: TARGET = 0.0_dp
322 INTEGER :: natoms = 0
323 INTEGER, POINTER, DIMENSION(:) :: atoms => null()
324 END TYPE mulliken_restraint_type
325
326! **************************************************************************************************
327! \brief some parameters useful for ddapc_restraints
328! **************************************************************************************************
329 TYPE ddapc_restraint_type
330 INTEGER :: ref_count = 0
331 REAL(kind=dp) :: strength = 0.0_dp
332 REAL(kind=dp) :: TARGET = 0.0_dp
333 REAL(kind=dp) :: ddapc_order_p = 0.0_dp
334 INTEGER :: functional_form = 0
335 INTEGER :: natoms = 0
336 INTEGER, POINTER, DIMENSION(:) :: atoms => null()
337 REAL(kind=dp), POINTER, DIMENSION(:) :: coeff => null()
338 INTEGER :: density_type = 0
339 END TYPE ddapc_restraint_type
340
341! **************************************************************************************************
342! \brief some parameters useful for s2_restraints
343! **************************************************************************************************
344 TYPE s2_restraint_type
345 REAL(kind=dp) :: strength = 0.0_dp
346 REAL(kind=dp) :: TARGET = 0.0_dp
347 REAL(kind=dp) :: s2_order_p = 0.0_dp
348 INTEGER :: functional_form = 0
349 END TYPE s2_restraint_type
350
351! **************************************************************************************************
352! \brief some parameters useful for auxiliary density matrix method
353! **************************************************************************************************
354 TYPE admm_block_type
355 INTEGER, DIMENSION(:), ALLOCATABLE :: list
356 END TYPE admm_block_type
357
358 TYPE admm_control_type
359 REAL(kind=dp) :: eps_filter = 0.0_dp
360 INTEGER :: admm_type = 0
361 INTEGER :: purification_method = 0
362 INTEGER :: method = 0
363 LOGICAL :: charge_constrain = .false.
364 INTEGER :: scaling_model = 0
365 INTEGER :: aux_exch_func = 0
366 LOGICAL :: aux_exch_func_param = .false.
367 REAL(kind=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
368 TYPE(admm_block_type), DIMENSION(:), &
369 ALLOCATABLE :: blocks
370 END TYPE admm_control_type
371
372! **************************************************************************************************
373! \brief Parameters for external potential
374! **************************************************************************************************
375 TYPE expot_control_type
376 LOGICAL :: read_from_cube = .false.
377 LOGICAL :: maxwell_solver = .false.
378 LOGICAL :: static = .false.
379 REAL(kind=dp) :: scaling_factor = 0.0_dp
380 END TYPE expot_control_type
381
382! **************************************************************************************************
383! \brief Parameters useful for Maxwell equation evaluation of external potential
384! **************************************************************************************************
385 TYPE maxwell_control_type
386 LOGICAL :: log_test = .false.
387 INTEGER :: int_test = 0
388 REAL(kind=dp) :: real_test = 0.0_dp
389 END TYPE maxwell_control_type
390
391! **************************************************************************************************
392! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
393! eps_pgf_orb: Cutoff value for the interaction of the primitive
394! Gaussian-type functions (primitive basis functions).
395! **************************************************************************************************
396 TYPE qs_control_type
397 INTEGER :: method_id = 0
398 REAL(kind=dp) :: eps_core_charge = 0.0_dp, &
399 eps_kg_orb = 0.0_dp, &
400 eps_pgf_orb = 0.0_dp, &
401 eps_ppl = 0.0_dp, &
402 eps_ppnl = 0.0_dp, &
403 eps_rho_gspace = 0.0_dp, &
404 eps_rho_rspace = 0.0_dp, &
405 eps_filter_matrix = 0.0_dp, &
406 eps_gvg_rspace = 0.0_dp, &
407 progression_factor = 0.0_dp, &
408 relative_cutoff = 0.0_dp
409 LOGICAL :: do_almo_scf = .false.
410 LOGICAL :: do_ls_scf = .false.
411 LOGICAL :: do_kg = .false.
412 LOGICAL :: commensurate_mgrids = .false.
413 LOGICAL :: realspace_mgrids = .false.
414 LOGICAL :: gapw = .false., gapw_xc = .false., gpw = .false., pao = .false.
415 LOGICAL :: lrigpw = .false., rigpw = .false.
416 LOGICAL :: lri_optbas = .false.
417 LOGICAL :: ofgpw = .false.
418 LOGICAL :: dftb = .false.
419 LOGICAL :: xtb = .false.
420 LOGICAL :: semi_empirical = .false.
421 LOGICAL :: mulliken_restraint = .false.
422 LOGICAL :: ddapc_restraint = .false.
423 LOGICAL :: ddapc_restraint_is_spin = .false.
424 LOGICAL :: ddapc_explicit_potential = .false.
425 LOGICAL :: cdft = .false.
426 LOGICAL :: et_coupling_calc = .false.
427 LOGICAL :: s2_restraint = .false.
428 INTEGER :: do_ppl_method = 0
429 INTEGER :: wf_interpolation_method_nr = 0
430 INTEGER :: wf_extrapolation_order = 0
431 INTEGER :: periodicity = 0
432 REAL(kind=dp) :: pairlist_radius = 0.0_dp
433 REAL(kind=dp) :: cutoff = 0.0_dp
434 REAL(kind=dp), DIMENSION(:), POINTER :: e_cutoff => null()
435 TYPE(mulliken_restraint_type), &
436 POINTER :: mulliken_restraint_control => null()
437 TYPE(ddapc_restraint_type), &
438 DIMENSION(:), POINTER :: ddapc_restraint_control => null()
439 TYPE(cdft_control_type), POINTER :: cdft_control => null()
440 TYPE(s2_restraint_type), POINTER :: s2_restraint_control => null()
441 TYPE(dftb_control_type), POINTER :: dftb_control => null()
442 TYPE(xtb_control_type), POINTER :: xtb_control => null()
443 TYPE(semi_empirical_control_type), &
444 POINTER :: se_control => null()
445 TYPE(gapw_control_type), POINTER :: gapw_control => null()
446 TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
447 LOGICAL :: skip_load_balance_distributed = .false.
448 ! Types of subsystems for embedding
449 LOGICAL :: ref_embed_subsys = .false.
450 LOGICAL :: cluster_embed_subsys = .false.
451 LOGICAL :: high_level_embed_subsys = .false.
452 LOGICAL :: dfet_embedded = .false.
453 LOGICAL :: dmfet_embedded = .false.
454 END TYPE qs_control_type
455
456! **************************************************************************************************
457! \brief Control parameters for the SCCS models
458! **************************************************************************************************
459 TYPE sccs_control_type
460 LOGICAL :: sccs_activated = .false.
461 INTEGER :: derivative_method = 0, &
462 max_iter = 0, &
463 method_id = 0
464 REAL(kind=dp) :: alpha_solvent = 0.0_dp, &
465 beta = 0.0_dp, &
466 beta_solvent = 0.0_dp, &
467 delta_rho = 0.0_dp, &
468 eps_sccs = 0.0_dp, &
469 eps_scf = 0.0_dp, &
470 epsilon_solvent = 0.0_dp, &
471 gamma_solvent = 0.0_dp, &
472 mixing = 0.0_dp, &
473 rho_zero = 0.0_dp, &
474 rho_max = 0.0_dp, &
475 rho_min = 0.0_dp
476 END TYPE sccs_control_type
477
478! **************************************************************************************************
479! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
480! \par ATTRIBUTES
481! \par NOTES
482! **************************************************************************************************
483 TYPE stda_control_type
484 LOGICAL :: do_ewald = .false.
485 LOGICAL :: do_exchange = .false.
486 REAL(kind=dp) :: hfx_fraction = 0.0_dp
487 REAL(kind=dp) :: eps_td_filter = 0.0_dp
488 REAL(kind=dp) :: mn_alpha = 0.0_dp
489 REAL(kind=dp) :: mn_beta = 0.0_dp
490 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
491 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
492 END TYPE stda_control_type
493
494! **************************************************************************************************
495! \brief Control parameters for smeared occupation
496! \par ATTRIBUTES
497! \par NOTES
498! **************************************************************************************************
499 TYPE smeared_type
500 REAL(kind=dp), DIMENSION(:), POINTER :: fermia => null()
501 REAL(kind=dp), DIMENSION(:, :), POINTER :: fermib => null()
502 END TYPE smeared_type
503
504! **************************************************************************************************
505! \brief Control parameters for a Time-Dependent DFT calculation.
506! **************************************************************************************************
507 TYPE tddfpt2_control_type
508 !> compute TDDFPT excitation energies and oscillator strengths
509 LOGICAL :: enabled = .false.
510 !> number of excited states to converge
511 INTEGER :: nstates = 0
512 !> maximal number of iterations to be performed
513 INTEGER :: niters = 0
514 !> maximal number of Krylov space vectors
515 INTEGER :: nkvs = 0
516 !> number of unoccupied (virtual) molecular orbitals to consider
517 INTEGER :: nlumo = 0
518 !> minimal number of MPI processes to be used per excited state
519 INTEGER :: nprocs = 0
520 !> type of kernel function/approximation to use
521 INTEGER :: kernel = 0
522 !> type of spin excitations to compute
523 INTEGER :: spinflip = 0
524 !> for full kernel, do we have HFX/ADMM
525 LOGICAL :: do_hfx = .false.
526 LOGICAL :: do_admm = .false.
527 !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
528 LOGICAL :: do_hfxsr = .false.
529 LOGICAL :: hfxsr_re_int = .true.
530 INTEGER :: hfxsr_primbas = 0
531 LOGICAL :: do_hfxlr = .false.
532 REAL(kind=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
533 LOGICAL :: do_exck = .false.
534 !> options used in sTDA calculation (Kernel)
535 TYPE(stda_control_type) :: stda_control = stda_control_type()
536 !> algorithm to correct orbital energies
537 INTEGER :: oe_corr = 0
538 !> eigenvalue shifts
539 REAL(kind=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
540 !> active orbitals
541 INTEGER, DIMENSION(2) :: nactive = -1
542 !> target accuracy
543 REAL(kind=dp) :: conv = 0.0_dp
544 !> the smallest excitation amplitude to print
545 REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
546 !> threshold which controls when two wave functions considered to be orthogonal:
547 !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
548 REAL(kind=dp) :: orthogonal_eps = 0.0_dp
549 !> read guess wave functions from restart file if exists
550 LOGICAL :: is_restart = .false.
551 !> compute triplet excited states using spin-unpolarised molecular orbitals
552 LOGICAL :: rks_triplets = .false.
553 !> local resolution of identity for Coulomb contribution
554 LOGICAL :: do_lrigpw = .false.
555 !> smeared occupation
556 LOGICAL :: do_smearing = .false.
557 !> dynamical correlation
558 LOGICAL :: do_bse = .false.
559 ! automatic generation of auxiliary basis for LRI-TDDFT
560 INTEGER :: auto_basis_p_lri_aux = 1
561 !> use symmetric definition of ADMM Kernel correction
562 LOGICAL :: admm_symm = .false.
563 !> Use/Ignore possible ADMM Kernel XC correction
564 LOGICAL :: admm_xc_correction = .false.
565 ! Compute exciton descriptors
566 LOGICAL :: do_exciton_descriptors = .false.
567 LOGICAL :: do_directional_exciton_descriptors = .false.
568 !
569 ! DIPOLE_MOMENTS subsection
570 !
571 ! form of the dipole operator used to compute oscillator strengths
572 INTEGER :: dipole_form = 0
573 !> type of the reference point used for calculation of electrostatic dipole moments
574 INTEGER :: dipole_reference = 0
575 !> user-defined reference point
576 REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => null()
577 !
578 ! SOC subsection
579 LOGICAL :: do_soc = .false.
580 !
581 ! MGRID subsection
582 !
583 !> number of plain-wave grids
584 INTEGER :: mgrid_ngrids = 0
585 !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
586 LOGICAL :: mgrid_commensurate_mgrids = .false.
587 !> signals that MGRID section has been explicitly given. Other mgrid_* variables
588 !> are not initialised when it is equal to .FALSE. as in this case the default
589 !> set of plain-wave grids will be used
590 LOGICAL :: mgrid_is_explicit = .false.
591 !> same as qs_control%realspace_mgrids
592 LOGICAL :: mgrid_realspace_mgrids = .false.
593 !> do not perform load balancing
594 LOGICAL :: mgrid_skip_load_balance = .false.
595 !> cutoff value at the finest grid level
596 REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
597 !> cutoff at the next grid level will be smaller then the cutoff
598 !> at the current grid by this number of times
599 REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
600 !> cutoff that determines to which grid a particular Gaussian function will be mapped
601 REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
602 !> manually provided the list of cutoff values for each grid level
603 !> (when it is null(), the cutoff values will be assigned automatically)
604 REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => null()
605 !> Parameter for smeared occupation TDA
606 TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => null()
607 END TYPE tddfpt2_control_type
608
609! **************************************************************************************************
610!> \brief
611! **************************************************************************************************
612 TYPE rixs_control_type
613
614 LOGICAL :: enabled = .false.
615 INTEGER :: core_states = 0
616 INTEGER :: valence_states = 0
617
618 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
619 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => null()
620
621 END TYPE rixs_control_type
622
623! **************************************************************************************************
624! \brief Control parameters for a DFT calculation
625! \par History
626! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
627! **************************************************************************************************
628 TYPE dft_control_type
629 TYPE(admm_control_type), POINTER :: admm_control => null()
630 TYPE(period_efield_type), POINTER :: period_efield => null()
631 TYPE(qs_control_type), POINTER :: qs_control => null()
632 TYPE(rtp_control_type), POINTER :: rtp_control => null()
633 TYPE(sccs_control_type), POINTER :: sccs_control => null()
634 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
635 TYPE(rixs_control_type), POINTER :: rixs_control => null()
636 TYPE(xas_control_type), POINTER :: xas_control => null()
637 TYPE(expot_control_type), POINTER :: expot_control => null()
638 TYPE(maxwell_control_type), POINTER :: maxwell_control => null()
639 TYPE(smeagol_control_type), POINTER :: smeagol_control => null()
640 TYPE(efield_p_type), POINTER, &
641 DIMENSION(:) :: efield_fields => null()
642 TYPE(hairy_probes_type), POINTER, &
643 DIMENSION(:) :: probe => null()
644 INTEGER :: nspins = 0, &
645 charge = 0, &
646 multiplicity = 0, &
647 sic_method_id = 0, &
648 plus_u_method_id = 0, &
649 dir_surf_dip = 0, &
650 nimages = 1
651 INTEGER :: sic_list_id = 0
652 INTEGER :: auto_basis_ri_aux = 1, &
653 auto_basis_aux_fit = 1, &
654 auto_basis_lri_aux = 1, &
655 auto_basis_p_lri_aux = 1, &
656 auto_basis_ri_hxc = 1, &
657 auto_basis_ri_xas = 1, &
658 auto_basis_ri_hfx = 1
659 REAL(kind=dp) :: relax_multiplicity = 0.0_dp, &
660 sic_scaling_a = 0.0_dp, &
661 sic_scaling_b = 0.0_dp, &
662 pos_dir_surf_dip = 0.0_dp
663 LOGICAL :: do_xas_calculation = .false., &
664 do_xas_tdp_calculation = .false., &
665 drho_by_collocation = .false., &
666 use_kinetic_energy_density = .false., &
667 restricted = .false., &
668 roks = .false., &
669 uks = .false., &
670 lsd = .false., &
671 dft_plus_u = .false., &
672 apply_efield = .false., &
673 apply_efield_field = .false., &
674 apply_vector_potential = .false., &
675 apply_period_efield = .false., &
676 apply_external_potential = .false., &
677 eval_external_potential = .false., &
678 do_admm = .false., &
679 do_admm_dm = .false., &
680 do_admm_mo = .false., &
681 smear = .false., &
682 low_spin_roks = .false., &
683 apply_external_density = .false., &
684 read_external_density = .false., &
685 apply_external_vxc = .false., &
686 read_external_vxc = .false., &
687 correct_surf_dip = .false., &
688 surf_dip_correct_switch = .false., &
689 switch_surf_dip = .false., &
690 correct_el_density_dip = .false., &
691 do_sccs = .false., &
692 apply_embed_pot = .false., &
693 apply_dmfet_pot = .false., &
694 hairy_probes = .false.
695 END TYPE dft_control_type
696
697 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'cp_control_types'
698
699 ! Public data types
700
701 PUBLIC :: dft_control_type, &
702 qs_control_type, &
703 gapw_control_type, &
704 tddfpt2_control_type, &
705 rixs_control_type, &
706 proj_mo_type, &
707 efield_type, &
708 mulliken_restraint_type, &
709 ddapc_restraint_type, &
710 dftb_control_type, &
711 xtb_control_type, &
712 semi_empirical_control_type, &
713 s2_restraint_type, &
714 admm_control_type, &
715 maxwell_control_type, &
716 expot_control_type, &
717 rtp_control_type, &
718 sccs_control_type, &
719 stda_control_type, &
720 smeared_type, &
721 hairy_probes_type
722
723 ! Public subroutines
724
725 PUBLIC :: dft_control_release, &
726 dft_control_create, &
727 admm_control_create, &
728 admm_control_release, &
729 maxwell_control_create, &
730 expot_control_create, &
731 ddapc_control_create, &
732 rixs_control_create, &
733 rixs_control_release
734
735CONTAINS
736
737! **************************************************************************************************
738!> \brief create the mulliken_restraint_type
739!> \param mulliken_restraint_control ...
740!> \par History
741!> 02.2005 created [Joost VandeVondele]
742! **************************************************************************************************
743 SUBROUTINE mulliken_control_create(mulliken_restraint_control)
744 TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
745
746 mulliken_restraint_control%strength = 0.1_dp
747 mulliken_restraint_control%target = 1.0_dp
748 mulliken_restraint_control%natoms = 0
749 NULLIFY (mulliken_restraint_control%atoms)
750 END SUBROUTINE mulliken_control_create
751
752! **************************************************************************************************
753!> \brief release the mulliken_restraint_type
754!> \param mulliken_restraint_control ...
755!> \par History
756!> 02.2005 created [Joost VandeVondele]
757! **************************************************************************************************
758 SUBROUTINE mulliken_control_release(mulliken_restraint_control)
759 TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
760
761 IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
762 DEALLOCATE (mulliken_restraint_control%atoms)
763 mulliken_restraint_control%strength = 0.0_dp
764 mulliken_restraint_control%target = 0.0_dp
765 mulliken_restraint_control%natoms = 0
766 END SUBROUTINE mulliken_control_release
767
768! **************************************************************************************************
769!> \brief create the ddapc_restraint_type
770!> \param ddapc_restraint_control ...
771!> \par History
772!> 02.2006 created [Joost VandeVondele]
773! **************************************************************************************************
774 SUBROUTINE ddapc_control_create(ddapc_restraint_control)
775 TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
776
777 ddapc_restraint_control%density_type = do_full_density
778 ddapc_restraint_control%strength = 0.1_dp
779 ddapc_restraint_control%ddapc_order_p = 0.0_dp
780 ddapc_restraint_control%functional_form = -1
781 ddapc_restraint_control%target = 1.0_dp
782 ddapc_restraint_control%natoms = 0
783 NULLIFY (ddapc_restraint_control%atoms)
784 NULLIFY (ddapc_restraint_control%coeff)
785
786 END SUBROUTINE ddapc_control_create
787
788! **************************************************************************************************
789!> \brief release the ddapc_restraint_type
790!> \param ddapc_restraint_control ...
791!> \par History
792!> 02.2006 created [Joost VandeVondele]
793! **************************************************************************************************
794 SUBROUTINE ddapc_control_release(ddapc_restraint_control)
795 TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
796
797 IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
798 DEALLOCATE (ddapc_restraint_control%atoms)
799 IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
800 DEALLOCATE (ddapc_restraint_control%coeff)
801 ddapc_restraint_control%strength = 0.0_dp
802 ddapc_restraint_control%target = 0.0_dp
803 ddapc_restraint_control%natoms = 0
804 END SUBROUTINE ddapc_control_release
805
806! **************************************************************************************************
807!> \brief create the s2_restraint_type
808!> \param s2_restraint_control ...
809!> \par History
810!> 03.2006 created [Joost VandeVondele]
811! **************************************************************************************************
812 SUBROUTINE s2_control_create(s2_restraint_control)
813 TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
814
815 s2_restraint_control%strength = 0.1_dp
816 s2_restraint_control%s2_order_p = 0.0_dp
817 s2_restraint_control%functional_form = -1
818 s2_restraint_control%target = 1.0_dp
819 END SUBROUTINE s2_control_create
820
821! **************************************************************************************************
822!> \brief release the s2_restraint_type
823!> \param s2_restraint_control ...
824!> \par History
825!> 03.2006 created [Joost VandeVondele]
826! **************************************************************************************************
827 SUBROUTINE s2_control_release(s2_restraint_control)
828 TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
829
830 s2_restraint_control%strength = 0.0_dp
831 s2_restraint_control%target = 0.0_dp
832 END SUBROUTINE s2_control_release
833
834! **************************************************************************************************
835!> \brief allocates and perform a very basic initialization
836!> \param dft_control the object to create
837!> \par History
838!> 02.2003 created [fawzi]
839!> \author fawzi
840! **************************************************************************************************
841 SUBROUTINE dft_control_create(dft_control)
842 TYPE(dft_control_type), INTENT(OUT) :: dft_control
843
844 NULLIFY (dft_control%xas_control)
845 NULLIFY (dft_control%qs_control)
846 NULLIFY (dft_control%tddfpt2_control)
847 NULLIFY (dft_control%rixs_control)
848 NULLIFY (dft_control%efield_fields)
849 NULLIFY (dft_control%period_efield)
850 NULLIFY (dft_control%admm_control)
851 NULLIFY (dft_control%expot_control)
852 NULLIFY (dft_control%maxwell_control)
853 NULLIFY (dft_control%smeagol_control)
854 NULLIFY (dft_control%rtp_control)
855 NULLIFY (dft_control%sccs_control)
856 NULLIFY (dft_control%probe)
857 dft_control%do_sccs = .false.
858 dft_control%apply_embed_pot = .false.
859 dft_control%apply_dmfet_pot = .false.
860 dft_control%hairy_probes = .false.
861 CALL qs_control_create(dft_control%qs_control)
862 CALL tddfpt2_control_create(dft_control%tddfpt2_control)
863 CALL rixs_control_create(dft_control%rixs_control)
864 CALL smeagol_control_create(dft_control%smeagol_control)
865 END SUBROUTINE dft_control_create
866
867! **************************************************************************************************
868!> \brief ...
869!> \param dft_control ...
870!> \par History
871!> 02.2003 created [fawzi]
872!> \author fawzi
873! **************************************************************************************************
874 SUBROUTINE dft_control_release(dft_control)
875 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
876
877 INTEGER :: i
878
879 CALL qs_control_release(dft_control%qs_control)
880 CALL tddfpt2_control_release(dft_control%tddfpt2_control)
881 CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
882 IF (ASSOCIATED(dft_control%xas_control)) THEN
883 CALL xas_control_release(dft_control%xas_control)
884 DEALLOCATE (dft_control%xas_control)
885 END IF
886 CALL admm_control_release(dft_control%admm_control)
887 CALL expot_control_release(dft_control%expot_control)
888 CALL maxwell_control_release(dft_control%maxwell_control)
889 CALL smeagol_control_release(dft_control%smeagol_control)
890 CALL efield_fields_release(dft_control%efield_fields)
891 IF (ASSOCIATED(dft_control%probe)) THEN
892 DO i = 1, SIZE(dft_control%probe)
893 DEALLOCATE (dft_control%probe(i)%atom_ids)
894 END DO
895 DEALLOCATE (dft_control%probe)
896 END IF
897 IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
898 IF (ASSOCIATED(dft_control%period_efield)) THEN
899 DEALLOCATE (dft_control%period_efield)
900 END IF
901 IF (ASSOCIATED(dft_control%rtp_control)) THEN
902 CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
903 DEALLOCATE (dft_control%rtp_control)
904 END IF
905
906 END SUBROUTINE dft_control_release
907
908! **************************************************************************************************
909!> \brief ...
910!> \param qs_control ...
911! **************************************************************************************************
912 SUBROUTINE qs_control_create(qs_control)
913 TYPE(qs_control_type), POINTER :: qs_control
914
915 cpassert(.NOT. ASSOCIATED(qs_control))
916 ALLOCATE (qs_control)
917
918 NULLIFY (qs_control%e_cutoff)
919 NULLIFY (qs_control%gapw_control)
920 NULLIFY (qs_control%mulliken_restraint_control)
921 NULLIFY (qs_control%ddapc_restraint_control)
922 NULLIFY (qs_control%s2_restraint_control)
923 NULLIFY (qs_control%se_control)
924 NULLIFY (qs_control%dftb_control)
925 NULLIFY (qs_control%xtb_control)
926 NULLIFY (qs_control%cdft_control)
927 NULLIFY (qs_control%ddapc_restraint_control)
928
929 ALLOCATE (qs_control%mulliken_restraint_control)
930 CALL mulliken_control_create(qs_control%mulliken_restraint_control)
931 ALLOCATE (qs_control%s2_restraint_control)
932 CALL s2_control_create(qs_control%s2_restraint_control)
933 ALLOCATE (qs_control%gapw_control)
934 CALL se_control_create(qs_control%se_control)
935 CALL dftb_control_create(qs_control%dftb_control)
936 CALL xtb_control_create(qs_control%xtb_control)
937 ALLOCATE (qs_control%cdft_control)
938 CALL cdft_control_create(qs_control%cdft_control)
939 END SUBROUTINE qs_control_create
940
941! **************************************************************************************************
942!> \brief ...
943!> \param qs_control ...
944! **************************************************************************************************
945 SUBROUTINE qs_control_release(qs_control)
946 TYPE(qs_control_type), POINTER :: qs_control
947
948 INTEGER :: i
949
950 IF (ASSOCIATED(qs_control)) THEN
951 CALL mulliken_control_release(qs_control%mulliken_restraint_control)
952 DEALLOCATE (qs_control%mulliken_restraint_control)
953 CALL s2_control_release(qs_control%s2_restraint_control)
954 DEALLOCATE (qs_control%s2_restraint_control)
955 CALL se_control_release(qs_control%se_control)
956 CALL dftb_control_release(qs_control%dftb_control)
957 CALL xtb_control_release(qs_control%xtb_control)
958 IF (ASSOCIATED(qs_control%cdft_control)) THEN
959 CALL cdft_control_release(qs_control%cdft_control)
960 DEALLOCATE (qs_control%cdft_control)
961 END IF
962
963 IF (ASSOCIATED(qs_control%e_cutoff)) THEN
964 DEALLOCATE (qs_control%e_cutoff)
965 END IF
966 IF (ASSOCIATED(qs_control%gapw_control)) THEN
967 DEALLOCATE (qs_control%gapw_control)
968 END IF
969 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
970 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
971 CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
972 END DO
973 DEALLOCATE (qs_control%ddapc_restraint_control)
974 END IF
975 DEALLOCATE (qs_control)
976 END IF
977 END SUBROUTINE qs_control_release
978
979! **************************************************************************************************
980!> \brief allocate control options for Time-Dependent Density Functional Theory calculation
981!> \param tddfpt_control an object to create
982!> \par History
983!> * 05.2016 created [Sergey Chulkov]
984! **************************************************************************************************
985 SUBROUTINE tddfpt2_control_create(tddfpt_control)
986 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
987
988 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_create'
989
990 INTEGER :: handle
991
992 cpassert(.NOT. ASSOCIATED(tddfpt_control))
993 CALL timeset(routinen, handle)
994
995 ALLOCATE (tddfpt_control)
996 tddfpt_control%do_soc = .false.
997
998 CALL timestop(handle)
999 END SUBROUTINE tddfpt2_control_create
1000
1001! **************************************************************************************************
1002!> \brief release memory allocated for TDDFT control options
1003!> \param tddfpt_control an object to release
1004!> \par History
1005!> * 05.2016 created [Sergey Chulkov]
1006! **************************************************************************************************
1007 SUBROUTINE tddfpt2_control_release(tddfpt_control)
1008 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1009
1010 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_release'
1011
1012 INTEGER :: handle
1013
1014 CALL timeset(routinen, handle)
1015
1016 IF (ASSOCIATED(tddfpt_control)) THEN
1017 DEALLOCATE (tddfpt_control)
1018 END IF
1019
1020 CALL timestop(handle)
1021 END SUBROUTINE tddfpt2_control_release
1022
1023! **************************************************************************************************
1024!> \brief Creates and initializes the rixs_control_type
1025!> \param rixs_control the type to initialize
1026! **************************************************************************************************
1027 SUBROUTINE rixs_control_create(rixs_control)
1028 TYPE(rixs_control_type), POINTER :: rixs_control
1029
1030 cpassert(.NOT. ASSOCIATED(rixs_control))
1031 ALLOCATE (rixs_control)
1032
1033 NULLIFY (rixs_control%tddfpt2_control)
1034 CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1035 NULLIFY (rixs_control%xas_tdp_control)
1036 CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1037
1038 END SUBROUTINE rixs_control_create
1039
1040! **************************************************************************************************
1041!> \brief Releases the rixs_control_type
1042!> \param rixs_control ...
1043! **************************************************************************************************
1044 SUBROUTINE rixs_control_release(rixs_control)
1045 TYPE(rixs_control_type), POINTER :: rixs_control
1046
1047 IF (ASSOCIATED(rixs_control)) THEN
1048 CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1049 CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1050
1051 DEALLOCATE (rixs_control)
1052 END IF
1053
1054 END SUBROUTINE rixs_control_release
1055
1056! **************************************************************************************************
1057!> \brief ...
1058!> \param proj_mo_list ...
1059! **************************************************************************************************
1060 SUBROUTINE proj_mo_list_release(proj_mo_list)
1061 TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1062
1063 INTEGER :: i, mo_ref_nbr
1064
1065 IF (ASSOCIATED(proj_mo_list)) THEN
1066 DO i = 1, SIZE(proj_mo_list)
1067 IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1068 IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) &
1069 DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1070 IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1071 DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1072 CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1073 END DO
1074 DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1075 END IF
1076 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) &
1077 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1078 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) &
1079 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1080 DEALLOCATE (proj_mo_list(i)%proj_mo)
1081 END IF
1082 END DO
1083 DEALLOCATE (proj_mo_list)
1084 END IF
1085 END SUBROUTINE proj_mo_list_release
1086
1087! **************************************************************************************************
1088!> \brief ...
1089!> \param efield_fields ...
1090! **************************************************************************************************
1091 SUBROUTINE efield_fields_release(efield_fields)
1092 TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1093
1094 INTEGER :: i
1095
1096 IF (ASSOCIATED(efield_fields)) THEN
1097 DO i = 1, SIZE(efield_fields)
1098 IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1099 IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1100 DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1101 END IF
1102 IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1103 DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1104 END IF
1105 IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) &
1106 DEALLOCATE (efield_fields(i)%efield%polarisation)
1107 DEALLOCATE (efield_fields(i)%efield)
1108 END IF
1109 END DO
1110 DEALLOCATE (efield_fields)
1111 END IF
1112 END SUBROUTINE efield_fields_release
1113
1114! **************************************************************************************************
1115!> \brief ...
1116!> \param dftb_control ...
1117! **************************************************************************************************
1118 SUBROUTINE dftb_control_create(dftb_control)
1119 TYPE(dftb_control_type), POINTER :: dftb_control
1120
1121 cpassert(.NOT. ASSOCIATED(dftb_control))
1122 ALLOCATE (dftb_control)
1123
1124 NULLIFY (dftb_control%sk_pair_list)
1125 END SUBROUTINE dftb_control_create
1126
1127! **************************************************************************************************
1128!> \brief ...
1129!> \param dftb_control ...
1130! **************************************************************************************************
1131 SUBROUTINE dftb_control_release(dftb_control)
1132 TYPE(dftb_control_type), POINTER :: dftb_control
1133
1134 IF (ASSOCIATED(dftb_control)) THEN
1135 IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1136 DEALLOCATE (dftb_control%sk_pair_list)
1137 END IF
1138 DEALLOCATE (dftb_control)
1139 END IF
1140 END SUBROUTINE dftb_control_release
1141
1142! **************************************************************************************************
1143!> \brief ...
1144!> \param xtb_control ...
1145! **************************************************************************************************
1146 SUBROUTINE xtb_control_create(xtb_control)
1147 TYPE(xtb_control_type), POINTER :: xtb_control
1148
1149 cpassert(.NOT. ASSOCIATED(xtb_control))
1150 ALLOCATE (xtb_control)
1151
1152 NULLIFY (xtb_control%kab_param)
1153 NULLIFY (xtb_control%kab_vals)
1154 NULLIFY (xtb_control%kab_types)
1155 NULLIFY (xtb_control%nonbonded)
1156 NULLIFY (xtb_control%rcpair)
1157
1158 END SUBROUTINE xtb_control_create
1159
1160! **************************************************************************************************
1161!> \brief ...
1162!> \param xtb_control ...
1163! **************************************************************************************************
1164 SUBROUTINE xtb_control_release(xtb_control)
1165 TYPE(xtb_control_type), POINTER :: xtb_control
1166
1167 IF (ASSOCIATED(xtb_control)) THEN
1168 IF (ASSOCIATED(xtb_control%kab_param)) THEN
1169 DEALLOCATE (xtb_control%kab_param)
1170 END IF
1171 IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1172 DEALLOCATE (xtb_control%kab_vals)
1173 END IF
1174 IF (ASSOCIATED(xtb_control%kab_types)) THEN
1175 DEALLOCATE (xtb_control%kab_types)
1176 END IF
1177 IF (ASSOCIATED(xtb_control%rcpair)) THEN
1178 DEALLOCATE (xtb_control%rcpair)
1179 END IF
1180 IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1181 CALL pair_potential_p_release(xtb_control%nonbonded)
1182 END IF
1183 DEALLOCATE (xtb_control)
1184 END IF
1185 END SUBROUTINE xtb_control_release
1186
1187! **************************************************************************************************
1188!> \brief ...
1189!> \param se_control ...
1190! **************************************************************************************************
1191 SUBROUTINE se_control_create(se_control)
1192 TYPE(semi_empirical_control_type), POINTER :: se_control
1193
1194 cpassert(.NOT. ASSOCIATED(se_control))
1195 ALLOCATE (se_control)
1196 END SUBROUTINE se_control_create
1197
1198! **************************************************************************************************
1199!> \brief ...
1200!> \param se_control ...
1201! **************************************************************************************************
1202 SUBROUTINE se_control_release(se_control)
1203 TYPE(semi_empirical_control_type), POINTER :: se_control
1204
1205 IF (ASSOCIATED(se_control)) THEN
1206 DEALLOCATE (se_control)
1207 END IF
1208 END SUBROUTINE se_control_release
1209
1210! **************************************************************************************************
1211!> \brief ...
1212!> \param admm_control ...
1213! **************************************************************************************************
1214 SUBROUTINE admm_control_create(admm_control)
1215 TYPE(admm_control_type), POINTER :: admm_control
1216
1217 cpassert(.NOT. ASSOCIATED(admm_control))
1218 ALLOCATE (admm_control)
1219
1220 END SUBROUTINE admm_control_create
1221
1222! **************************************************************************************************
1223!> \brief ...
1224!> \param admm_control ...
1225! **************************************************************************************************
1226 SUBROUTINE admm_control_release(admm_control)
1227 TYPE(admm_control_type), POINTER :: admm_control
1228
1229 IF (ASSOCIATED(admm_control)) THEN
1230 DEALLOCATE (admm_control)
1231 END IF
1232 END SUBROUTINE admm_control_release
1233
1234! **************************************************************************************************
1235!> \brief ...
1236!> \param expot_control ...
1237! **************************************************************************************************
1238 SUBROUTINE expot_control_create(expot_control)
1239 TYPE(expot_control_type), POINTER :: expot_control
1240
1241 cpassert(.NOT. ASSOCIATED(expot_control))
1242 ALLOCATE (expot_control)
1243 expot_control%read_from_cube = .false.
1244 expot_control%maxwell_solver = .false.
1245 expot_control%static = .true.
1246 expot_control%scaling_factor = 1.0_dp
1247
1248 END SUBROUTINE expot_control_create
1249
1250! **************************************************************************************************
1251!> \brief ...
1252!> \param expot_control ...
1253! **************************************************************************************************
1254 SUBROUTINE expot_control_release(expot_control)
1255 TYPE(expot_control_type), POINTER :: expot_control
1256
1257 IF (ASSOCIATED(expot_control)) THEN
1258 DEALLOCATE (expot_control)
1259 END IF
1260
1261 END SUBROUTINE expot_control_release
1262
1263! **************************************************************************************************
1264!> \brief ...
1265!> \param maxwell_control ...
1266! **************************************************************************************************
1267 SUBROUTINE maxwell_control_create(maxwell_control)
1268 TYPE(maxwell_control_type), POINTER :: maxwell_control
1269
1270 cpassert(.NOT. ASSOCIATED(maxwell_control))
1271 ALLOCATE (maxwell_control)
1272
1273 END SUBROUTINE maxwell_control_create
1274
1275! **************************************************************************************************
1276!> \brief ...
1277!> \param maxwell_control ...
1278! **************************************************************************************************
1279 SUBROUTINE maxwell_control_release(maxwell_control)
1280 TYPE(maxwell_control_type), POINTER :: maxwell_control
1281
1282 IF (ASSOCIATED(maxwell_control)) THEN
1283 DEALLOCATE (maxwell_control)
1284 END IF
1285
1286 END SUBROUTINE maxwell_control_release
1287
1288END 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:1045
cp_control_types::admm_control_release
subroutine, public admm_control_release(admm_control)
...
Definition cp_control_types.F:1227
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:842
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1239
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1268
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:775
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1215
cp_control_types::dft_control_release
subroutine, public dft_control_release(dft_control)
...
Definition cp_control_types.F:875
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:1028
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:498
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:948
input_constants::rtp_bse_ham_g0w0
integer, parameter, public rtp_bse_ham_g0w0
Definition input_constants.F:951
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:1040
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:358
cp_control_types::ddapc_restraint_type
Definition cp_control_types.F:329
cp_control_types::dft_control_type
Definition cp_control_types.F:628
cp_control_types::dftb_control_type
Definition cp_control_types.F:148
cp_control_types::efield_type
Definition cp_control_types.F:287
cp_control_types::expot_control_type
Definition cp_control_types.F:375
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:385
cp_control_types::mulliken_restraint_type
Definition cp_control_types.F:319
cp_control_types::proj_mo_type
Definition cp_control_types.F:69
cp_control_types::qs_control_type
Definition cp_control_types.F:396
cp_control_types::rixs_control_type
Definition cp_control_types.F:612
cp_control_types::rtp_control_type
Definition cp_control_types.F:91
cp_control_types::s2_restraint_type
Definition cp_control_types.F:344
cp_control_types::sccs_control_type
Definition cp_control_types.F:459
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:240
cp_control_types::smeared_type
Definition cp_control_types.F:499
cp_control_types::stda_control_type
Definition cp_control_types.F:483
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:507
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:412
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