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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: &
17 do_full_density, rtp_bse_ham_gw, rtp_method_tddft, tblite_cli_born_kernel_auto, &
18 tblite_cli_solution_state_gsolv, tblite_cli_solvation_none, tblite_guess_ceh, &
19 tblite_guess_sad, tblite_mixer_damping_default, tblite_mixer_iterations_default, &
20 tblite_mixer_max_weight_default, tblite_mixer_min_weight_default, &
21 tblite_mixer_omega0_default, tblite_mixer_weight_factor_default, tblite_scc_mixer_auto, &
22 tblite_solver_gvd, use_mom_ref_coac
23 USE kinds, ONLY: default_path_length,&
24 default_string_length,&
25 dp
26 USE pair_potential_types, ONLY: pair_potential_p_release,&
27 pair_potential_p_type
28 USE qs_cdft_types, ONLY: cdft_control_create,&
29 cdft_control_release,&
30 cdft_control_type
31 USE smeagol_control_types, ONLY: smeagol_control_create,&
32 smeagol_control_release,&
33 smeagol_control_type
34 USE xas_control, ONLY: xas_control_release,&
35 xas_control_type
36 USE xas_tdp_types, ONLY: xas_tdp_control_create,&
37 xas_tdp_control_release,&
38 xas_tdp_control_type
39#include "./base/base_uses.f90"
40
41 IMPLICIT NONE
42
43 PRIVATE
44
45!***************************************************************************************************
46!\brief Control parameters for hairy-probes DFT
47!***************************************************************************************************
48 TYPE hairy_probes_type
49 REAL(kind=dp) :: alpha = 0.0_dp ! solution probes parameter
50 REAL(kind=dp) :: mu = 0.0_dp ! chemical potenatial of electrons in reservoir
51 REAL(kind=dp) :: t = 0.0_dp ! temperature of electrons in reservoir
52 REAL(kind=dp) :: eps_hp = 0.0_dp ! tolerance for accuracy checks on occupation numbers
53 INTEGER :: natoms = 0, &
54 last_ao = 0, &
55 first_ao = 0
56 INTEGER, DIMENSION(:), POINTER :: atom_ids => null() ! atom ids to which the probes are attached
57 END TYPE hairy_probes_type
58
59! **************************************************************************************************
60! \brief Control parameters for pw grids
61! **************************************************************************************************
62 TYPE pw_grid_option
63 LOGICAL :: spherical = .false.
64 LOGICAL :: fullspace = .false.
65 INTEGER, DIMENSION(2) :: distribution_layout = 0
66 INTEGER :: blocked = 0
67 END TYPE pw_grid_option
68
69! **************************************************************************************************
70! \brief parameters for EMD/RTP calculations involving MO projections
71! **************************************************************************************************
72 TYPE proj_mo_type
73 INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
74 INTEGER :: ref_mo_spin = 1
75 INTEGER :: ref_nlumo = 0
76 LOGICAL :: sum_on_all_ref = .false.
77 INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
78 REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
79 INTEGER :: td_mo_spin = 1
80 LOGICAL :: sum_on_all_td = .false.
81 CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
82 LOGICAL :: propagate_ref = .false.
83 TYPE(cp_fm_type), DIMENSION(:), &
84 ALLOCATABLE :: mo_ref
85 END TYPE proj_mo_type
86
87 TYPE proj_mo_p_type
88 TYPE(proj_mo_type), POINTER :: proj_mo => null()
89 END TYPE proj_mo_p_type
90
91! **************************************************************************************************
92! \brief Control parameters for REAL_TIME_PROPAGATION calculations
93! **************************************************************************************************
94 TYPE rtp_control_type
95 LOGICAL :: converged = .false.
96 REAL(kind=dp) :: eps_ener = 0.0_dp
97 INTEGER :: max_iter = 0
98 INTEGER :: mat_exp = 0
99 INTEGER :: propagator = 0
100 LOGICAL :: fixed_ions = .false.
101 INTEGER :: rtp_method = rtp_method_tddft
102 INTEGER :: rtbse_ham = rtp_bse_ham_gw
103 INTEGER :: initial_wfn = 0
104 REAL(dp) :: eps_exp = 0.0_dp
105 LOGICAL :: initial_step = .false.
106 LOGICAL :: hfx_redistribute = .false.
107 INTEGER :: aspc_order = 0
108 INTEGER :: sc_check_start = 0
109 LOGICAL :: apply_wfn_mix_init_restart = .false.
110 LOGICAL :: apply_delta_pulse = .false.
111 LOGICAL :: apply_delta_pulse_mag = .false.
112 LOGICAL :: periodic = .false.
113 LOGICAL :: linear_scaling = .false.
114 LOGICAL :: write_restart = .false.
115 INTEGER :: mcweeny_max_iter = 0
116 INTEGER :: acc_ref = 0
117 REAL(dp) :: mcweeny_eps = 0.0_dp
118 INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
119 REAL(kind=dp) :: delta_pulse_scale = 0.0_dp
120 LOGICAL :: velocity_gauge = .false.
121 REAL(kind=dp), DIMENSION(3) :: field = 0.0_dp
122 REAL(kind=dp), DIMENSION(3) :: vec_pot = 0.0_dp
123 LOGICAL :: nl_gauge_transform = .false.
124 LOGICAL :: is_proj_mo = .false.
125 TYPE(proj_mo_p_type), DIMENSION(:), &
126 POINTER :: proj_mo_list => null()
127 ! Switch to turn on moments trace saving
128 LOGICAL :: save_local_moments = .false.
129 INTEGER :: moment_trace_ref_type = use_mom_ref_coac
130 REAL(dp), DIMENSION(:), POINTER :: moment_trace_user_ref_point => null()
131 REAL(dp) :: ft_damping = -1.0_dp
132 REAL(dp) :: ft_t0 = 0.0_dp
133 ! Index 1 : number of the element, Index 2 : coordinates
134 ! e.g. if xx and xz elements are to be printed
135 ! print_pol_elements(1,1) = 1
136 ! print_pol_elements(1,2) = 1
137 ! print_pol_elements(2,1) = 1
138 ! print_pol_elements(2,2) = 3
139 INTEGER, DIMENSION(:, :), POINTER :: print_pol_elements => null()
140 LOGICAL :: pade_requested = .false.
141 REAL(dp) :: pade_e_min = 0.0_dp
142 REAL(dp) :: pade_e_step = 0.02_dp
143 REAL(dp) :: pade_e_max = 100.0_dp
144 REAL(dp) :: pade_fit_e_min = 0.0_dp
145 REAL(dp) :: pade_fit_e_max = 300.0_dp
146 END TYPE rtp_control_type
147
148! **************************************************************************************************
149! \brief Control parameters for DFTB calculations
150! **************************************************************************************************
151 TYPE dftb_control_type
152 LOGICAL :: self_consistent = .false.
153 LOGICAL :: orthogonal_basis = .false.
154 LOGICAL :: dispersion = .false.
155 INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
156 INTEGER :: dispersion_type = 0
157 INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
158 INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
159 INTEGER :: tblite_mixer_solver = tblite_solver_gvd
160 LOGICAL :: dftb3_diagonal = .false.
161 LOGICAL :: hb_sr_damp = .false.
162 REAL(kind=dp) :: hb_sr_para = 0.0_dp
163 REAL(kind=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
164 REAL(kind=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
165 REAL(kind=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
166 REAL(kind=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
167 REAL(kind=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
168 REAL(kind=dp) :: eps_disp = 0.0_dp
169 REAL(kind=dp) :: epscn = 0.0_dp
170 REAL(kind=dp) :: exp_pre = 0.0_dp
171 REAL(kind=dp) :: scaling = 0.0_dp
172 REAL(kind=dp) :: rcdisp = 0.0_dp
173 REAL(kind=dp), DIMENSION(3) :: sd3 = 0.0_dp
174 REAL(kind=dp), DIMENSION(4) :: sd3bj = 0.0_dp
175 LOGICAL :: do_ewald = .false.
176 CHARACTER(LEN=default_path_length) :: sk_file_path = ""
177 CHARACTER(LEN=default_path_length) :: sk_file_list = ""
178 CHARACTER(LEN=default_string_length), &
179 DIMENSION(:, :), POINTER :: sk_pair_list => null()
180 CHARACTER(LEN=default_path_length) :: uff_force_field = ""
181 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
182 END TYPE dftb_control_type
183
184! **************************************************************************************************
185! \brief Control parameters for xTB calculations
186! **************************************************************************************************
187 TYPE xtb_reference_cli_guess_type
188 LOGICAL :: enabled = .false.
189 LOGICAL :: efield_active = .false.
190 LOGICAL :: grad = .false.
191 INTEGER :: method = tblite_guess_ceh
192 INTEGER :: solver = tblite_solver_gvd
193 REAL(kind=dp), DIMENSION(3) :: efield = 0.0_dp
194 REAL(kind=dp) :: electronic_temperature_guess = 0.0_dp
195 CHARACTER(LEN=default_path_length) :: input_file = ""
196 CHARACTER(LEN=default_path_length) :: json_file = ""
197 CHARACTER(LEN=default_string_length) :: input_format = "gen"
198 END TYPE xtb_reference_cli_guess_type
199
200 TYPE xtb_reference_cli_param_type
201 LOGICAL :: enabled = .false.
202 LOGICAL :: method_explicit = .false.
203 INTEGER :: method = 0
204 CHARACTER(LEN=default_path_length) :: input_file = ""
205 CHARACTER(LEN=default_path_length) :: output_file = ""
206 END TYPE xtb_reference_cli_param_type
207
208 TYPE xtb_reference_cli_fit_type
209 LOGICAL :: enabled = .false.
210 LOGICAL :: dry_run = .false.
211 CHARACTER(LEN=default_path_length) :: copy_file = ""
212 CHARACTER(LEN=default_path_length) :: input_file = ""
213 CHARACTER(LEN=default_path_length) :: param_file = ""
214 END TYPE xtb_reference_cli_fit_type
215
216 TYPE xtb_reference_cli_tagdiff_type
217 LOGICAL :: enabled = .false.
218 LOGICAL :: fit = .false.
219 CHARACTER(LEN=default_path_length) :: actual_file = ""
220 CHARACTER(LEN=default_path_length) :: reference_file = ""
221 END TYPE xtb_reference_cli_tagdiff_type
222
223 TYPE xtb_reference_cli_type
224 LOGICAL :: enabled = .false.
225 LOGICAL :: check_energy = .true.
226 LOGICAL :: check_forces = .true.
227 LOGICAL :: check_virial = .false.
228 LOGICAL :: keep_files = .false.
229 LOGICAL :: stop_on_error = .false.
230 LOGICAL :: efield_active = .false.
231 LOGICAL :: solvation_active = .false.
232 INTEGER :: guess = tblite_guess_sad
233 INTEGER :: solvation_born_kernel = tblite_cli_born_kernel_auto
234 INTEGER :: solvation_model = tblite_cli_solvation_none
235 INTEGER :: solvation_state = tblite_cli_solution_state_gsolv
236 REAL(kind=dp), DIMENSION(3) :: efield = 0.0_dp
237 REAL(kind=dp) :: electronic_temperature_guess = 0.0_dp
238 REAL(kind=dp) :: error_limit = 1.0e-8_dp
239 CHARACTER(LEN=default_path_length) :: program_name = "tblite"
240 CHARACTER(LEN=default_path_length) :: grad_file = ""
241 CHARACTER(LEN=default_path_length) :: json_file = ""
242 CHARACTER(LEN=default_path_length) :: post_processing = ""
243 CHARACTER(LEN=default_path_length) :: post_processing_output_file = ""
244 CHARACTER(LEN=default_path_length) :: restart_file = ""
245 CHARACTER(LEN=default_path_length) :: solvation_solvent = ""
246 CHARACTER(LEN=default_path_length) :: work_directory = "."
247 CHARACTER(LEN=default_path_length) :: prefix = "tblite-reference"
248 CHARACTER(LEN=default_string_length) :: input_format = "gen"
249 TYPE(xtb_reference_cli_guess_type) :: guess_cli
250 TYPE(xtb_reference_cli_param_type) :: param_cli
251 TYPE(xtb_reference_cli_fit_type) :: fit_cli
252 TYPE(xtb_reference_cli_tagdiff_type) :: tagdiff_cli
253 END TYPE xtb_reference_cli_type
254
255 TYPE xtb_control_type
256 !
257 INTEGER :: gfn_type = 1
258 !
259 LOGICAL :: do_ewald = .false.
260 LOGICAL :: do_tblite = .false.
261 LOGICAL :: tblite_mixer_damping_explicit = .false.
262 !
263 INTEGER :: sto_ng = 0
264 INTEGER :: h_sto_ng = 0
265 LOGICAL :: sto_flex = .false.
266 INTEGER :: tblite_method = 0
267 INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
268 INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
269 INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
270 INTEGER :: tblite_mixer_solver = tblite_solver_gvd
271 REAL(kind=dp) :: tblite_accuracy = 1.0_dp
272 REAL(kind=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
273 REAL(kind=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
274 REAL(kind=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
275 REAL(kind=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
276 REAL(kind=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
277 CHARACTER(LEN=default_path_length) :: tblite_param_file = ""
278 !
279 INTEGER :: vdw_type = -1
280 CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
281 CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
282 CHARACTER(LEN=default_path_length) :: spinpol_param_file_name = ""
283 !
284 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
285 REAL(kind=dp) :: epscn = 0.0_dp
286 REAL(kind=dp) :: rcdisp = 0.0_dp
287 REAL(kind=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
288 REAL(kind=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
289 !
290 REAL(kind=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
291 REAL(kind=dp) :: kg = 0.0_dp, kf = 0.0_dp
292 REAL(kind=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
293 REAL(kind=dp) :: ken = 0.0_dp
294 REAL(kind=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
295 REAL(kind=dp) :: ben = 0.0_dp
296 REAL(kind=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
297 REAL(kind=dp) :: enscale = 0.0_dp
298 !
299 LOGICAL :: xb_interaction = .false.
300 LOGICAL :: do_nonbonded = .false.
301 LOGICAL :: do_spinpol = .false.
302 LOGICAL :: coulomb_interaction = .false.
303 LOGICAL :: coulomb_lr = .false.
304 LOGICAL :: tb3_interaction = .false.
305 LOGICAL :: check_atomic_charges = .false.
306 LOGICAL :: var_dipole = .false.
307 !
308 REAL(kind=dp) :: xb_radius = 0.0_dp
309 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
310 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
311 !
312 CHARACTER(LEN=default_string_length), &
313 DIMENSION(:, :), POINTER :: kab_param => null()
314 INTEGER, DIMENSION(:, :), POINTER :: kab_types => null()
315 INTEGER :: kab_nval = 0
316 REAL(kind=dp), DIMENSION(:), POINTER :: kab_vals => null()
317 !
318 INTEGER, DIMENSION(:), POINTER :: spinpol_type => null()
319 REAL(kind=dp), DIMENSION(:, :), &
320 POINTER :: spinpol_vals => null()
321 !
322 TYPE(pair_potential_p_type), POINTER :: nonbonded => null()
323 REAL(kind=dp) :: eps_pair = 0.0_dp
324 REAL(kind=dp), DIMENSION(:, :), &
325 POINTER :: rcpair => null()
326 !
327 ! SRB terms
328 REAL(kind=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
329 REAL(kind=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
330 !
331 ! EN shift in EEQ (molecular=1 or crystaline=2)
332 INTEGER :: enshift_type = 1
333 TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
334 TYPE(xtb_reference_cli_type) :: reference_cli
335 END TYPE xtb_control_type
336
337! **************************************************************************************************
338! \brief Control parameters for semi empirical calculations
339! **************************************************************************************************
340 TYPE semi_empirical_control_type
341 LOGICAL :: orthogonal_basis = .false.
342 LOGICAL :: analytical_gradients = .false.
343 LOGICAL :: force_kdsod_ex = .false.
344 LOGICAL :: do_ewald = .false., do_ewald_r3 = .false., do_ewald_gks = .false.
345 INTEGER :: integral_screening = 0, periodic_type = 0
346 INTEGER :: max_multipole = 0
347 INTEGER :: ga_ncells = 0
348 REAL(kind=dp) :: delta = 0.0_dp
349 ! Dispersion pair potential
350 LOGICAL :: dispersion = .false.
351 REAL(kind=dp) :: rcdisp = 0.0_dp
352 REAL(kind=dp) :: epscn = 0.0_dp
353 REAL(kind=dp), DIMENSION(3) :: sd3 = 0.0_dp
354 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
355 ! Parameters controlling the evaluation of the integrals
356 REAL(kind=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
357 REAL(kind=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
358 REAL(kind=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
359 REAL(kind=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
360 END TYPE semi_empirical_control_type
361
362! **************************************************************************************************
363! \brief Control parameters for GAPW method within QUICKSTEP ***
364! **************************************************************************************************
365 TYPE gapw_control_type
366 INTEGER :: basis_1c = 0
367 REAL(kind=dp) :: eps_fit = 0.0_dp, &
368 eps_iso = 0.0_dp, &
369 eps_vrho0 = 0.0_dp, &
370 eps_svd = 0.0_dp, &
371 eps_cpc = 0.0_dp
372 INTEGER :: ladd_rho0 = 0, &
373 lmax_rho0 = 0, &
374 lmax_sphere = 0, &
375 quadrature = 0
376 LOGICAL :: accurate_xcint = .false.
377 REAL(kind=dp) :: aweights = 0.0_dp
378 REAL(kind=dp), DIMENSION(:), POINTER :: aw => null()
379 LOGICAL :: alpha0_hard_from_input = .false., &
380 force_paw = .false., &
381 non_paw_atoms = .false., &
382 nopaw_as_gpw = .false.
383 REAL(kind=dp) :: alpha0_hard = 0.0_dp
384 REAL(kind=dp) :: max_rad_local = 0.0_dp
385 END TYPE gapw_control_type
386
387! **************************************************************************************************
388! \brief parameters for calculations involving a time dependent electric field
389! **************************************************************************************************
390 TYPE efield_type
391 REAL(kind=dp) :: actual_time = 0.0_dp
392 REAL(kind=dp), DIMENSION(:), POINTER :: polarisation => null()
393 INTEGER :: envelop_id = 0
394 REAL(kind=dp), DIMENSION(:), POINTER :: envelop_r_vars => null()
395 INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => null()
396 REAL(kind=dp) :: strength = 0.0_dp
397 REAL(kind=dp) :: amplitude = 0.0_dp
398 REAL(kind=dp) :: phase_offset = 0.0_dp
399 REAL(kind=dp) :: wavelength = 0.0_dp
400 REAL(kind=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
401 END TYPE efield_type
402
403 TYPE efield_p_type
404 TYPE(efield_type), POINTER :: efield => null()
405 END TYPE efield_p_type
406
407! **************************************************************************************************
408! \brief parameters for calculations involving a time dependent electric field
409! **************************************************************************************************
410 TYPE period_efield_type
411 LOGICAL :: displacement_field = .false.
412 REAL(kind=dp), DIMENSION(3) :: polarisation = 0.0_dp
413 REAL(kind=dp), DIMENSION(3) :: d_filter = 0.0_dp
414 REAL(kind=dp) :: strength = 0.0_dp
415 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
416 INTEGER :: start_frame = 0
417 INTEGER :: end_frame = -1
418 END TYPE period_efield_type
419
420! **************************************************************************************************
421! \brief some parameters useful for mulliken_restraints
422! **************************************************************************************************
423 TYPE mulliken_restraint_type
424 REAL(kind=dp) :: strength = 0.0_dp
425 REAL(kind=dp) :: TARGET = 0.0_dp
426 INTEGER :: natoms = 0
427 INTEGER, POINTER, DIMENSION(:) :: atoms => null()
428 END TYPE mulliken_restraint_type
429
430! **************************************************************************************************
431! \brief some parameters useful for ddapc_restraints
432! **************************************************************************************************
433 TYPE ddapc_restraint_type
434 INTEGER :: ref_count = 0
435 REAL(kind=dp) :: strength = 0.0_dp
436 REAL(kind=dp) :: TARGET = 0.0_dp
437 REAL(kind=dp) :: ddapc_order_p = 0.0_dp
438 INTEGER :: functional_form = 0
439 INTEGER :: natoms = 0
440 INTEGER, POINTER, DIMENSION(:) :: atoms => null()
441 REAL(kind=dp), POINTER, DIMENSION(:) :: coeff => null()
442 INTEGER :: density_type = 0
443 END TYPE ddapc_restraint_type
444
445! **************************************************************************************************
446! \brief some parameters useful for s2_restraints
447! **************************************************************************************************
448 TYPE s2_restraint_type
449 REAL(kind=dp) :: strength = 0.0_dp
450 REAL(kind=dp) :: TARGET = 0.0_dp
451 REAL(kind=dp) :: s2_order_p = 0.0_dp
452 INTEGER :: functional_form = 0
453 END TYPE s2_restraint_type
454
455! **************************************************************************************************
456! \brief some parameters useful for auxiliary density matrix method
457! **************************************************************************************************
458 TYPE admm_block_type
459 INTEGER, DIMENSION(:), ALLOCATABLE :: list
460 END TYPE admm_block_type
461
462 TYPE admm_control_type
463 REAL(kind=dp) :: eps_filter = 0.0_dp
464 INTEGER :: admm_type = 0
465 INTEGER :: purification_method = 0
466 INTEGER :: method = 0
467 LOGICAL :: charge_constrain = .false.
468 INTEGER :: scaling_model = 0
469 INTEGER :: aux_exch_func = 0
470 LOGICAL :: aux_exch_func_param = .false.
471 REAL(kind=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
472 TYPE(admm_block_type), DIMENSION(:), &
473 ALLOCATABLE :: blocks
474 END TYPE admm_control_type
475
476! **************************************************************************************************
477! \brief Parameters for external potential
478! **************************************************************************************************
479 TYPE expot_control_type
480 LOGICAL :: read_from_cube = .false.
481 LOGICAL :: maxwell_solver = .false.
482 LOGICAL :: static = .false.
483 REAL(kind=dp) :: scaling_factor = 0.0_dp
484 END TYPE expot_control_type
485
486! **************************************************************************************************
487! \brief Parameters useful for Maxwell equation evaluation of external potential
488! **************************************************************************************************
489 TYPE maxwell_control_type
490 LOGICAL :: log_test = .false.
491 INTEGER :: int_test = 0
492 REAL(kind=dp) :: real_test = 0.0_dp
493 END TYPE maxwell_control_type
494
495! **************************************************************************************************
496! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
497! eps_pgf_orb: Cutoff value for the interaction of the primitive
498! Gaussian-type functions (primitive basis functions).
499! **************************************************************************************************
500 TYPE qs_control_type
501 INTEGER :: method_id = 0
502 REAL(kind=dp) :: eps_core_charge = 0.0_dp, &
503 eps_kg_orb = 0.0_dp, &
504 eps_pgf_orb = 0.0_dp, &
505 eps_ppl = 0.0_dp, &
506 eps_ppnl = 0.0_dp, &
507 eps_rho_gspace = 0.0_dp, &
508 eps_rho_rspace = 0.0_dp, &
509 eps_filter_matrix = 0.0_dp, &
510 eps_gvg_rspace = 0.0_dp, &
511 progression_factor = 0.0_dp, &
512 relative_cutoff = 0.0_dp
513 LOGICAL :: do_almo_scf = .false.
514 LOGICAL :: do_ls_scf = .false.
515 LOGICAL :: do_kg = .false.
516 LOGICAL :: commensurate_mgrids = .false.
517 LOGICAL :: realspace_mgrids = .false.
518 LOGICAL :: gapw = .false., gapw_xc = .false., gpw = .false., pao = .false.
519 LOGICAL :: lrigpw = .false., rigpw = .false.
520 LOGICAL :: lri_optbas = .false.
521 LOGICAL :: ofgpw = .false.
522 LOGICAL :: dftb = .false.
523 LOGICAL :: xtb = .false.
524 LOGICAL :: semi_empirical = .false.
525 LOGICAL :: mulliken_restraint = .false.
526 LOGICAL :: ddapc_restraint = .false.
527 LOGICAL :: ddapc_restraint_is_spin = .false.
528 LOGICAL :: ddapc_explicit_potential = .false.
529 LOGICAL :: cdft = .false.
530 LOGICAL :: et_coupling_calc = .false.
531 LOGICAL :: s2_restraint = .false.
532 INTEGER :: do_ppl_method = 0
533 INTEGER :: wf_interpolation_method_nr = 0
534 INTEGER :: wf_extrapolation_order = 0
535 INTEGER :: periodicity = 0
536 REAL(kind=dp) :: pairlist_radius = 0.0_dp
537 REAL(kind=dp) :: cutoff = 0.0_dp
538 REAL(kind=dp), DIMENSION(:), POINTER :: e_cutoff => null()
539 TYPE(mulliken_restraint_type), &
540 POINTER :: mulliken_restraint_control => null()
541 TYPE(ddapc_restraint_type), &
542 DIMENSION(:), POINTER :: ddapc_restraint_control => null()
543 TYPE(cdft_control_type), POINTER :: cdft_control => null()
544 TYPE(s2_restraint_type), POINTER :: s2_restraint_control => null()
545 TYPE(dftb_control_type), POINTER :: dftb_control => null()
546 TYPE(xtb_control_type), POINTER :: xtb_control => null()
547 TYPE(semi_empirical_control_type), &
548 POINTER :: se_control => null()
549 TYPE(gapw_control_type), POINTER :: gapw_control => null()
550 TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
551 LOGICAL :: skip_load_balance_distributed = .false.
552 ! Types of subsystems for embedding
553 LOGICAL :: ref_embed_subsys = .false.
554 LOGICAL :: cluster_embed_subsys = .false.
555 LOGICAL :: high_level_embed_subsys = .false.
556 LOGICAL :: dfet_embedded = .false.
557 LOGICAL :: dmfet_embedded = .false.
558 END TYPE qs_control_type
559
560! **************************************************************************************************
561! \brief Control parameters for the SCCS models
562! **************************************************************************************************
563 TYPE sccs_control_type
564 LOGICAL :: sccs_activated = .false., &
565 saa_activated = .false.
566 INTEGER :: derivative_method = 0, &
567 max_iter = 0, &
568 method_id = 0
569 REAL(kind=dp) :: alpha_solvent = 0.0_dp, &
570 beta = 0.0_dp, &
571 beta_solvent = 0.0_dp, &
572 delta_rho = 0.0_dp, &
573 eps_sccs = 0.0_dp, &
574 eps_scf = 0.0_dp, &
575 epsilon_solvent = 0.0_dp, &
576 gamma_solvent = 0.0_dp, &
577 mixing = 0.0_dp, &
578 rho_zero = 0.0_dp, &
579 rho_max = 0.0_dp, &
580 rho_min = 0.0_dp, &
581 f0 = 0.0_dp, &
582 delta_eta = 0.0_dp, &
583 alpha_zeta = 0.0_dp, &
584 delta_zeta = 0.0_dp, &
585 r_solv = 0.0_dp
586 END TYPE sccs_control_type
587
588! **************************************************************************************************
589! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
590! \par ATTRIBUTES
591! \par NOTES
592! **************************************************************************************************
593 TYPE stda_control_type
594 LOGICAL :: do_ewald = .false.
595 LOGICAL :: do_exchange = .false.
596 REAL(kind=dp) :: hfx_fraction = 0.0_dp
597 REAL(kind=dp) :: eps_td_filter = 0.0_dp
598 REAL(kind=dp) :: mn_alpha = 0.0_dp
599 REAL(kind=dp) :: mn_beta = 0.0_dp
600 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
601 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
602 END TYPE stda_control_type
603
604! **************************************************************************************************
605! \brief Control parameters for smeared occupation
606! \par ATTRIBUTES
607! \par NOTES
608! **************************************************************************************************
609 TYPE smeared_type
610 REAL(kind=dp), DIMENSION(:), POINTER :: fermia => null()
611 REAL(kind=dp), DIMENSION(:, :), POINTER :: fermib => null()
612 END TYPE smeared_type
613
614! **************************************************************************************************
615! \brief Control parameters for the planar averaged Hartree potential
616! **************************************************************************************************
617 TYPE paep_control_type
618 INTEGER :: surf_normal = 0
619 END TYPE paep_control_type
620
621! **************************************************************************************************
622! \brief Control parameters for the planar counter charge density
623! **************************************************************************************************
624 TYPE pcc_control_type
625 INTEGER :: surf_normal = 0
626 REAL(kind=dp) :: dist_edge = 0.0_dp, &
627 gau_a = 0.0_dp, &
628 gau_c = 0.0_dp, &
629 charge = 0.0_dp
630 END TYPE pcc_control_type
631
632! **************************************************************************************************
633! \brief Control parameters for a Time-Dependent DFT calculation.
634! **************************************************************************************************
635 TYPE tddfpt2_control_type
636 !> compute TDDFPT excitation energies and oscillator strengths
637 LOGICAL :: enabled = .false.
638 !> number of excited states to converge
639 INTEGER :: nstates = 0
640 !> maximal number of iterations to be performed
641 INTEGER :: niters = 0
642 !> maximal number of Krylov space vectors
643 INTEGER :: nkvs = 0
644 !> number of unoccupied (virtual) molecular orbitals to consider
645 INTEGER :: nlumo = 0
646 !> minimal number of MPI processes to be used per excited state
647 INTEGER :: nprocs = 0
648 !> type of kernel function/approximation to use
649 INTEGER :: kernel = 0
650 !> type of spin excitations to compute
651 INTEGER :: spinflip = 0
652 !> for full kernel, do we have HFX/ADMM
653 LOGICAL :: do_hfx = .false.
654 LOGICAL :: do_admm = .false.
655 !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
656 LOGICAL :: do_hfxsr = .false.
657 LOGICAL :: hfxsr_re_int = .true.
658 INTEGER :: hfxsr_primbas = 0
659 LOGICAL :: do_hfxlr = .false.
660 REAL(kind=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
661 LOGICAL :: do_exck = .false.
662 !> options used in sTDA calculation (Kernel)
663 TYPE(stda_control_type) :: stda_control = stda_control_type()
664 !> algorithm to correct orbital energies
665 INTEGER :: oe_corr = 0
666 !> eigenvalue shifts
667 REAL(kind=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
668 !> active orbitals
669 INTEGER, DIMENSION(2) :: nactive = -1
670 !> target accuracy
671 REAL(kind=dp) :: conv = 0.0_dp
672 !> the smallest excitation amplitude to print
673 REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
674 !> threshold which controls when two wave functions considered to be orthogonal:
675 !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
676 REAL(kind=dp) :: orthogonal_eps = 0.0_dp
677 !> read guess wave functions from restart file if exists
678 LOGICAL :: is_restart = .false.
679 !> compute triplet excited states using spin-unpolarised molecular orbitals
680 LOGICAL :: rks_triplets = .false.
681 !> local resolution of identity for Coulomb contribution
682 LOGICAL :: do_lrigpw = .false.
683 !> smeared occupation
684 LOGICAL :: do_smearing = .false.
685 !> dynamical correlation
686 LOGICAL :: do_bse = .false.
687 LOGICAL :: do_bse_w_only = .false.
688 LOGICAL :: do_bse_gw_only = .false.
689 ! automatic generation of auxiliary basis for LRI-TDDFT
690 INTEGER :: auto_basis_p_lri_aux = 1
691 !> use symmetric definition of ADMM Kernel correction
692 LOGICAL :: admm_symm = .false.
693 !> Use/Ignore possible ADMM Kernel XC correction
694 LOGICAL :: admm_xc_correction = .false.
695 ! Compute exciton descriptors
696 LOGICAL :: do_exciton_descriptors = .false.
697 LOGICAL :: do_directional_exciton_descriptors = .false.
698 !
699 ! DIPOLE_MOMENTS subsection
700 !
701 ! form of the dipole operator used to compute oscillator strengths
702 INTEGER :: dipole_form = 0
703 !> type of the reference point used for calculation of electrostatic dipole moments
704 INTEGER :: dipole_reference = 0
705 !> user-defined reference point
706 REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => null()
707 !
708 ! SOC subsection
709 LOGICAL :: do_soc = .false.
710 !
711 ! MGRID subsection
712 !
713 !> number of plain-wave grids
714 INTEGER :: mgrid_ngrids = 0
715 !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
716 LOGICAL :: mgrid_commensurate_mgrids = .false.
717 !> signals that MGRID section has been explicitly given. Other mgrid_* variables
718 !> are not initialised when it is equal to .FALSE. as in this case the default
719 !> set of plain-wave grids will be used
720 LOGICAL :: mgrid_is_explicit = .false.
721 !> same as qs_control%realspace_mgrids
722 LOGICAL :: mgrid_realspace_mgrids = .false.
723 !> do not perform load balancing
724 LOGICAL :: mgrid_skip_load_balance = .false.
725 !> cutoff value at the finest grid level
726 REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
727 !> cutoff at the next grid level will be smaller then the cutoff
728 !> at the current grid by this number of times
729 REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
730 !> cutoff that determines to which grid a particular Gaussian function will be mapped
731 REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
732 !> manually provided the list of cutoff values for each grid level
733 !> (when it is null(), the cutoff values will be assigned automatically)
734 REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => null()
735 !> Parameter for smeared occupation TDA
736 TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => null()
737 END TYPE tddfpt2_control_type
738
739! **************************************************************************************************
740!> \brief
741! **************************************************************************************************
742 TYPE rixs_control_type
743
744 LOGICAL :: enabled = .false.
745 INTEGER :: core_states = 0
746 INTEGER :: valence_states = 0
747
748 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
749 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => null()
750
751 END TYPE rixs_control_type
752
753! **************************************************************************************************
754! \brief Control parameters for a DFT calculation
755! \par History
756! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
757! **************************************************************************************************
758 TYPE dft_control_type
759 TYPE(admm_control_type), POINTER :: admm_control => null()
760 TYPE(period_efield_type), POINTER :: period_efield => null()
761 TYPE(qs_control_type), POINTER :: qs_control => null()
762 TYPE(rtp_control_type), POINTER :: rtp_control => null()
763 TYPE(sccs_control_type), POINTER :: sccs_control => null()
764 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
765 TYPE(rixs_control_type), POINTER :: rixs_control => null()
766 TYPE(xas_control_type), POINTER :: xas_control => null()
767 TYPE(expot_control_type), POINTER :: expot_control => null()
768 TYPE(maxwell_control_type), POINTER :: maxwell_control => null()
769 TYPE(smeagol_control_type), POINTER :: smeagol_control => null()
770 TYPE(paep_control_type), POINTER :: paep_control => null()
771 TYPE(pcc_control_type), POINTER :: pcc_control => null()
772 TYPE(efield_p_type), POINTER, &
773 DIMENSION(:) :: efield_fields => null()
774 TYPE(hairy_probes_type), POINTER, &
775 DIMENSION(:) :: probe => null()
776 INTEGER :: nspins = 0, &
777 charge = 0, &
778 multiplicity = 0, &
779 sic_method_id = 0, &
780 plus_u_method_id = 0, &
781 dir_surf_dip = 0, &
782 nimages = 1
783 INTEGER :: sic_list_id = 0
784 INTEGER :: auto_basis_ri_aux = 1, &
785 auto_basis_aux_fit = 1, &
786 auto_basis_lri_aux = 1, &
787 auto_basis_p_lri_aux = 1, &
788 auto_basis_ri_hxc = 1, &
789 auto_basis_ri_xas = 1, &
790 auto_basis_ri_hfx = 1, &
791 localize_each = 1, &
792 mtlr_ikind = 1, &
793 max_mtlr_iter = 10
794 REAL(kind=dp) :: eps_u_j_loop = 0.01_dp, &
795 relax_multiplicity = 0.0_dp, &
796 sic_scaling_a = 0.0_dp, &
797 sic_scaling_b = 0.0_dp, &
798 pos_dir_surf_dip = 0.0_dp, &
799 perturbation_strength = 0.0_dp, &
800 trq(2) = 0.0_dp, &
801 vhxc(2) = 0.0_dp
802 LOGICAL :: do_xas_calculation = .false., &
803 do_xas_tdp_calculation = .false., &
804 drho_by_collocation = .false., &
805 use_kinetic_energy_density = .false., &
806 restricted = .false., &
807 roks = .false., &
808 uks = .false., &
809 lsd = .false., &
810 dft_plus_u = .false., &
811 mtlr_u_j = .false., &
812 apply_efield = .false., &
813 apply_efield_field = .false., &
814 apply_vector_potential = .false., &
815 apply_period_efield = .false., &
816 apply_external_potential = .false., &
817 eval_external_potential = .false., &
818 do_admm = .false., &
819 do_admm_dm = .false., &
820 do_admm_mo = .false., &
821 smear = .false., &
822 low_spin_roks = .false., &
823 apply_external_density = .false., &
824 read_external_density = .false., &
825 apply_external_vxc = .false., &
826 read_external_vxc = .false., &
827 correct_surf_dip = .false., &
828 surf_dip_correct_switch = .false., &
829 switch_surf_dip = .false., &
830 correct_el_density_dip = .false., &
831 do_sccs = .false., &
832 apply_embed_pot = .false., &
833 apply_dmfet_pot = .false., &
834 hairy_probes = .false., &
835 do_paep = .false., &
836 do_pcc = .false., &
837 ! If true, then no other XC functionals are allowed
838 use_gauxc = .false., &
839 mtlr_dft_with_perturbation = .false.
840 END TYPE dft_control_type
841
842 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'cp_control_types'
843
844 ! Public data types
845
846 PUBLIC :: dft_control_type, &
847 qs_control_type, &
848 gapw_control_type, &
849 tddfpt2_control_type, &
850 rixs_control_type, &
851 proj_mo_type, &
852 efield_type, &
853 mulliken_restraint_type, &
854 ddapc_restraint_type, &
855 dftb_control_type, &
856 xtb_control_type, &
857 xtb_reference_cli_type, &
858 semi_empirical_control_type, &
859 s2_restraint_type, &
860 admm_control_type, &
861 maxwell_control_type, &
862 expot_control_type, &
863 rtp_control_type, &
864 sccs_control_type, &
865 stda_control_type, &
866 smeared_type, &
867 hairy_probes_type, &
868 paep_control_type, &
869 pcc_control_type
870
871 ! Public subroutines
872
873 PUBLIC :: dft_control_release, &
874 dft_control_create, &
875 admm_control_create, &
876 admm_control_release, &
877 maxwell_control_create, &
878 expot_control_create, &
879 ddapc_control_create, &
880 rixs_control_create, &
881 rixs_control_release
882
883CONTAINS
884
885! **************************************************************************************************
886!> \brief create the mulliken_restraint_type
887!> \param mulliken_restraint_control ...
888!> \par History
889!> 02.2005 created [Joost VandeVondele]
890! **************************************************************************************************
891 SUBROUTINE mulliken_control_create(mulliken_restraint_control)
892 TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
893
894 mulliken_restraint_control%strength = 0.1_dp
895 mulliken_restraint_control%target = 1.0_dp
896 mulliken_restraint_control%natoms = 0
897 NULLIFY (mulliken_restraint_control%atoms)
898 END SUBROUTINE mulliken_control_create
899
900! **************************************************************************************************
901!> \brief release the mulliken_restraint_type
902!> \param mulliken_restraint_control ...
903!> \par History
904!> 02.2005 created [Joost VandeVondele]
905! **************************************************************************************************
906 SUBROUTINE mulliken_control_release(mulliken_restraint_control)
907 TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
908
909 IF (ASSOCIATED(mulliken_restraint_control%atoms)) THEN
910 DEALLOCATE (mulliken_restraint_control%atoms)
911 END IF
912 mulliken_restraint_control%strength = 0.0_dp
913 mulliken_restraint_control%target = 0.0_dp
914 mulliken_restraint_control%natoms = 0
915 END SUBROUTINE mulliken_control_release
916
917! **************************************************************************************************
918!> \brief create the ddapc_restraint_type
919!> \param ddapc_restraint_control ...
920!> \par History
921!> 02.2006 created [Joost VandeVondele]
922! **************************************************************************************************
923 SUBROUTINE ddapc_control_create(ddapc_restraint_control)
924 TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
925
926 ddapc_restraint_control%density_type = do_full_density
927 ddapc_restraint_control%strength = 0.1_dp
928 ddapc_restraint_control%ddapc_order_p = 0.0_dp
929 ddapc_restraint_control%functional_form = -1
930 ddapc_restraint_control%target = 1.0_dp
931 ddapc_restraint_control%natoms = 0
932 NULLIFY (ddapc_restraint_control%atoms)
933 NULLIFY (ddapc_restraint_control%coeff)
934
935 END SUBROUTINE ddapc_control_create
936
937! **************************************************************************************************
938!> \brief release the ddapc_restraint_type
939!> \param ddapc_restraint_control ...
940!> \par History
941!> 02.2006 created [Joost VandeVondele]
942! **************************************************************************************************
943 SUBROUTINE ddapc_control_release(ddapc_restraint_control)
944 TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
945
946 IF (ASSOCIATED(ddapc_restraint_control%atoms)) THEN
947 DEALLOCATE (ddapc_restraint_control%atoms)
948 END IF
949 IF (ASSOCIATED(ddapc_restraint_control%coeff)) THEN
950 DEALLOCATE (ddapc_restraint_control%coeff)
951 END IF
952 ddapc_restraint_control%strength = 0.0_dp
953 ddapc_restraint_control%target = 0.0_dp
954 ddapc_restraint_control%natoms = 0
955 END SUBROUTINE ddapc_control_release
956
957! **************************************************************************************************
958!> \brief create the s2_restraint_type
959!> \param s2_restraint_control ...
960!> \par History
961!> 03.2006 created [Joost VandeVondele]
962! **************************************************************************************************
963 SUBROUTINE s2_control_create(s2_restraint_control)
964 TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
965
966 s2_restraint_control%strength = 0.1_dp
967 s2_restraint_control%s2_order_p = 0.0_dp
968 s2_restraint_control%functional_form = -1
969 s2_restraint_control%target = 1.0_dp
970 END SUBROUTINE s2_control_create
971
972! **************************************************************************************************
973!> \brief release the s2_restraint_type
974!> \param s2_restraint_control ...
975!> \par History
976!> 03.2006 created [Joost VandeVondele]
977! **************************************************************************************************
978 SUBROUTINE s2_control_release(s2_restraint_control)
979 TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
980
981 s2_restraint_control%strength = 0.0_dp
982 s2_restraint_control%target = 0.0_dp
983 END SUBROUTINE s2_control_release
984
985! **************************************************************************************************
986!> \brief allocates and perform a very basic initialization
987!> \param dft_control the object to create
988!> \par History
989!> 02.2003 created [fawzi]
990!> \author fawzi
991! **************************************************************************************************
992 SUBROUTINE dft_control_create(dft_control)
993 TYPE(dft_control_type), INTENT(OUT) :: dft_control
994
995 NULLIFY (dft_control%xas_control)
996 NULLIFY (dft_control%qs_control)
997 NULLIFY (dft_control%tddfpt2_control)
998 NULLIFY (dft_control%rixs_control)
999 NULLIFY (dft_control%efield_fields)
1000 NULLIFY (dft_control%period_efield)
1001 NULLIFY (dft_control%admm_control)
1002 NULLIFY (dft_control%expot_control)
1003 NULLIFY (dft_control%maxwell_control)
1004 NULLIFY (dft_control%smeagol_control)
1005 NULLIFY (dft_control%rtp_control)
1006 NULLIFY (dft_control%sccs_control)
1007 NULLIFY (dft_control%probe)
1008 NULLIFY (dft_control%paep_control)
1009 NULLIFY (dft_control%pcc_control)
1010 dft_control%do_sccs = .false.
1011 dft_control%apply_embed_pot = .false.
1012 dft_control%apply_dmfet_pot = .false.
1013 dft_control%hairy_probes = .false.
1014 dft_control%do_pcc = .false.
1015 dft_control%do_paep = .false.
1016 CALL qs_control_create(dft_control%qs_control)
1017 CALL tddfpt2_control_create(dft_control%tddfpt2_control)
1018 CALL rixs_control_create(dft_control%rixs_control)
1019 CALL smeagol_control_create(dft_control%smeagol_control)
1020 END SUBROUTINE dft_control_create
1021
1022! **************************************************************************************************
1023!> \brief ...
1024!> \param dft_control ...
1025!> \par History
1026!> 02.2003 created [fawzi]
1027!> \author fawzi
1028! **************************************************************************************************
1029 SUBROUTINE dft_control_release(dft_control)
1030 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1031
1032 INTEGER :: i
1033
1034 CALL qs_control_release(dft_control%qs_control)
1035 CALL tddfpt2_control_release(dft_control%tddfpt2_control)
1036 CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
1037 IF (ASSOCIATED(dft_control%xas_control)) THEN
1038 CALL xas_control_release(dft_control%xas_control)
1039 DEALLOCATE (dft_control%xas_control)
1040 END IF
1041 CALL admm_control_release(dft_control%admm_control)
1042 CALL expot_control_release(dft_control%expot_control)
1043 CALL maxwell_control_release(dft_control%maxwell_control)
1044 CALL smeagol_control_release(dft_control%smeagol_control)
1045 CALL efield_fields_release(dft_control%efield_fields)
1046 IF (ASSOCIATED(dft_control%probe)) THEN
1047 DO i = 1, SIZE(dft_control%probe)
1048 DEALLOCATE (dft_control%probe(i)%atom_ids)
1049 END DO
1050 DEALLOCATE (dft_control%probe)
1051 END IF
1052 IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
1053 IF (ASSOCIATED(dft_control%period_efield)) THEN
1054 DEALLOCATE (dft_control%period_efield)
1055 END IF
1056 IF (ASSOCIATED(dft_control%rtp_control)) THEN
1057 CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
1058 DEALLOCATE (dft_control%rtp_control)
1059 END IF
1060 IF (ASSOCIATED(dft_control%pcc_control)) DEALLOCATE (dft_control%pcc_control)
1061 IF (ASSOCIATED(dft_control%paep_control)) DEALLOCATE (dft_control%paep_control)
1062
1063 END SUBROUTINE dft_control_release
1064
1065! **************************************************************************************************
1066!> \brief ...
1067!> \param qs_control ...
1068! **************************************************************************************************
1069 SUBROUTINE qs_control_create(qs_control)
1070 TYPE(qs_control_type), POINTER :: qs_control
1071
1072 cpassert(.NOT. ASSOCIATED(qs_control))
1073 ALLOCATE (qs_control)
1074
1075 NULLIFY (qs_control%e_cutoff)
1076 NULLIFY (qs_control%gapw_control)
1077 NULLIFY (qs_control%mulliken_restraint_control)
1078 NULLIFY (qs_control%ddapc_restraint_control)
1079 NULLIFY (qs_control%s2_restraint_control)
1080 NULLIFY (qs_control%se_control)
1081 NULLIFY (qs_control%dftb_control)
1082 NULLIFY (qs_control%xtb_control)
1083 NULLIFY (qs_control%cdft_control)
1084 NULLIFY (qs_control%ddapc_restraint_control)
1085
1086 ALLOCATE (qs_control%mulliken_restraint_control)
1087 CALL mulliken_control_create(qs_control%mulliken_restraint_control)
1088 ALLOCATE (qs_control%s2_restraint_control)
1089 CALL s2_control_create(qs_control%s2_restraint_control)
1090 ALLOCATE (qs_control%gapw_control)
1091 CALL se_control_create(qs_control%se_control)
1092 CALL dftb_control_create(qs_control%dftb_control)
1093 CALL xtb_control_create(qs_control%xtb_control)
1094 ALLOCATE (qs_control%cdft_control)
1095 CALL cdft_control_create(qs_control%cdft_control)
1096 END SUBROUTINE qs_control_create
1097
1098! **************************************************************************************************
1099!> \brief ...
1100!> \param qs_control ...
1101! **************************************************************************************************
1102 SUBROUTINE qs_control_release(qs_control)
1103 TYPE(qs_control_type), POINTER :: qs_control
1104
1105 INTEGER :: i
1106
1107 IF (ASSOCIATED(qs_control)) THEN
1108 CALL mulliken_control_release(qs_control%mulliken_restraint_control)
1109 DEALLOCATE (qs_control%mulliken_restraint_control)
1110 CALL s2_control_release(qs_control%s2_restraint_control)
1111 DEALLOCATE (qs_control%s2_restraint_control)
1112 CALL se_control_release(qs_control%se_control)
1113 CALL dftb_control_release(qs_control%dftb_control)
1114 CALL xtb_control_release(qs_control%xtb_control)
1115 IF (ASSOCIATED(qs_control%cdft_control)) THEN
1116 CALL cdft_control_release(qs_control%cdft_control)
1117 DEALLOCATE (qs_control%cdft_control)
1118 END IF
1119
1120 IF (ASSOCIATED(qs_control%e_cutoff)) THEN
1121 DEALLOCATE (qs_control%e_cutoff)
1122 END IF
1123 IF (ASSOCIATED(qs_control%gapw_control)) THEN
1124 IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
1125 DEALLOCATE (qs_control%gapw_control%aw)
1126 END IF
1127 DEALLOCATE (qs_control%gapw_control)
1128 END IF
1129 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
1130 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
1131 CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
1132 END DO
1133 DEALLOCATE (qs_control%ddapc_restraint_control)
1134 END IF
1135 DEALLOCATE (qs_control)
1136 END IF
1137 END SUBROUTINE qs_control_release
1138
1139! **************************************************************************************************
1140!> \brief allocate control options for Time-Dependent Density Functional Theory calculation
1141!> \param tddfpt_control an object to create
1142!> \par History
1143!> * 05.2016 created [Sergey Chulkov]
1144! **************************************************************************************************
1145 SUBROUTINE tddfpt2_control_create(tddfpt_control)
1146 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1147
1148 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_create'
1149
1150 INTEGER :: handle
1151
1152 cpassert(.NOT. ASSOCIATED(tddfpt_control))
1153 CALL timeset(routinen, handle)
1154
1155 ALLOCATE (tddfpt_control)
1156 tddfpt_control%do_soc = .false.
1157
1158 CALL timestop(handle)
1159 END SUBROUTINE tddfpt2_control_create
1160
1161! **************************************************************************************************
1162!> \brief release memory allocated for TDDFT control options
1163!> \param tddfpt_control an object to release
1164!> \par History
1165!> * 05.2016 created [Sergey Chulkov]
1166! **************************************************************************************************
1167 SUBROUTINE tddfpt2_control_release(tddfpt_control)
1168 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1169
1170 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_release'
1171
1172 INTEGER :: handle
1173
1174 CALL timeset(routinen, handle)
1175
1176 IF (ASSOCIATED(tddfpt_control)) THEN
1177 DEALLOCATE (tddfpt_control)
1178 END IF
1179
1180 CALL timestop(handle)
1181 END SUBROUTINE tddfpt2_control_release
1182
1183! **************************************************************************************************
1184!> \brief Creates and initializes the rixs_control_type
1185!> \param rixs_control the type to initialize
1186! **************************************************************************************************
1187 SUBROUTINE rixs_control_create(rixs_control)
1188 TYPE(rixs_control_type), POINTER :: rixs_control
1189
1190 cpassert(.NOT. ASSOCIATED(rixs_control))
1191 ALLOCATE (rixs_control)
1192
1193 NULLIFY (rixs_control%tddfpt2_control)
1194 CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1195 NULLIFY (rixs_control%xas_tdp_control)
1196 CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1197
1198 END SUBROUTINE rixs_control_create
1199
1200! **************************************************************************************************
1201!> \brief Releases the rixs_control_type
1202!> \param rixs_control ...
1203! **************************************************************************************************
1204 SUBROUTINE rixs_control_release(rixs_control)
1205 TYPE(rixs_control_type), POINTER :: rixs_control
1206
1207 IF (ASSOCIATED(rixs_control)) THEN
1208 CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1209 CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1210
1211 DEALLOCATE (rixs_control)
1212 END IF
1213
1214 END SUBROUTINE rixs_control_release
1215
1216! **************************************************************************************************
1217!> \brief ...
1218!> \param proj_mo_list ...
1219! **************************************************************************************************
1220 SUBROUTINE proj_mo_list_release(proj_mo_list)
1221 TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1222
1223 INTEGER :: i, mo_ref_nbr
1224
1225 IF (ASSOCIATED(proj_mo_list)) THEN
1226 DO i = 1, SIZE(proj_mo_list)
1227 IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1228 IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) THEN
1229 DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1230 END IF
1231 IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1232 DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1233 CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1234 END DO
1235 DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1236 END IF
1237 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) THEN
1238 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1239 END IF
1240 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) THEN
1241 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1242 END IF
1243 DEALLOCATE (proj_mo_list(i)%proj_mo)
1244 END IF
1245 END DO
1246 DEALLOCATE (proj_mo_list)
1247 END IF
1248 END SUBROUTINE proj_mo_list_release
1249
1250! **************************************************************************************************
1251!> \brief ...
1252!> \param efield_fields ...
1253! **************************************************************************************************
1254 SUBROUTINE efield_fields_release(efield_fields)
1255 TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1256
1257 INTEGER :: i
1258
1259 IF (ASSOCIATED(efield_fields)) THEN
1260 DO i = 1, SIZE(efield_fields)
1261 IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1262 IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1263 DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1264 END IF
1265 IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1266 DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1267 END IF
1268 IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) THEN
1269 DEALLOCATE (efield_fields(i)%efield%polarisation)
1270 END IF
1271 DEALLOCATE (efield_fields(i)%efield)
1272 END IF
1273 END DO
1274 DEALLOCATE (efield_fields)
1275 END IF
1276 END SUBROUTINE efield_fields_release
1277
1278! **************************************************************************************************
1279!> \brief ...
1280!> \param dftb_control ...
1281! **************************************************************************************************
1282 SUBROUTINE dftb_control_create(dftb_control)
1283 TYPE(dftb_control_type), POINTER :: dftb_control
1284
1285 cpassert(.NOT. ASSOCIATED(dftb_control))
1286 ALLOCATE (dftb_control)
1287
1288 NULLIFY (dftb_control%sk_pair_list)
1289 END SUBROUTINE dftb_control_create
1290
1291! **************************************************************************************************
1292!> \brief ...
1293!> \param dftb_control ...
1294! **************************************************************************************************
1295 SUBROUTINE dftb_control_release(dftb_control)
1296 TYPE(dftb_control_type), POINTER :: dftb_control
1297
1298 IF (ASSOCIATED(dftb_control)) THEN
1299 IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1300 DEALLOCATE (dftb_control%sk_pair_list)
1301 END IF
1302 DEALLOCATE (dftb_control)
1303 END IF
1304 END SUBROUTINE dftb_control_release
1305
1306! **************************************************************************************************
1307!> \brief ...
1308!> \param xtb_control ...
1309! **************************************************************************************************
1310 SUBROUTINE xtb_control_create(xtb_control)
1311 TYPE(xtb_control_type), POINTER :: xtb_control
1312
1313 cpassert(.NOT. ASSOCIATED(xtb_control))
1314 ALLOCATE (xtb_control)
1315
1316 NULLIFY (xtb_control%kab_param)
1317 NULLIFY (xtb_control%kab_vals)
1318 NULLIFY (xtb_control%kab_types)
1319 NULLIFY (xtb_control%nonbonded)
1320 NULLIFY (xtb_control%rcpair)
1321 NULLIFY (xtb_control%spinpol_type)
1322 NULLIFY (xtb_control%spinpol_vals)
1323
1324 END SUBROUTINE xtb_control_create
1325
1326! **************************************************************************************************
1327!> \brief ...
1328!> \param xtb_control ...
1329! **************************************************************************************************
1330 SUBROUTINE xtb_control_release(xtb_control)
1331 TYPE(xtb_control_type), POINTER :: xtb_control
1332
1333 IF (ASSOCIATED(xtb_control)) THEN
1334 IF (ASSOCIATED(xtb_control%kab_param)) THEN
1335 DEALLOCATE (xtb_control%kab_param)
1336 END IF
1337 IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1338 DEALLOCATE (xtb_control%kab_vals)
1339 END IF
1340 IF (ASSOCIATED(xtb_control%kab_types)) THEN
1341 DEALLOCATE (xtb_control%kab_types)
1342 END IF
1343 IF (ASSOCIATED(xtb_control%rcpair)) THEN
1344 DEALLOCATE (xtb_control%rcpair)
1345 END IF
1346 IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1347 CALL pair_potential_p_release(xtb_control%nonbonded)
1348 END IF
1349 IF (ASSOCIATED(xtb_control%spinpol_type)) THEN
1350 DEALLOCATE (xtb_control%spinpol_type)
1351 END IF
1352 IF (ASSOCIATED(xtb_control%spinpol_vals)) THEN
1353 DEALLOCATE (xtb_control%spinpol_vals)
1354 END IF
1355 DEALLOCATE (xtb_control)
1356 END IF
1357 END SUBROUTINE xtb_control_release
1358
1359! **************************************************************************************************
1360!> \brief ...
1361!> \param se_control ...
1362! **************************************************************************************************
1363 SUBROUTINE se_control_create(se_control)
1364 TYPE(semi_empirical_control_type), POINTER :: se_control
1365
1366 cpassert(.NOT. ASSOCIATED(se_control))
1367 ALLOCATE (se_control)
1368 END SUBROUTINE se_control_create
1369
1370! **************************************************************************************************
1371!> \brief ...
1372!> \param se_control ...
1373! **************************************************************************************************
1374 SUBROUTINE se_control_release(se_control)
1375 TYPE(semi_empirical_control_type), POINTER :: se_control
1376
1377 IF (ASSOCIATED(se_control)) THEN
1378 DEALLOCATE (se_control)
1379 END IF
1380 END SUBROUTINE se_control_release
1381
1382! **************************************************************************************************
1383!> \brief ...
1384!> \param admm_control ...
1385! **************************************************************************************************
1386 SUBROUTINE admm_control_create(admm_control)
1387 TYPE(admm_control_type), POINTER :: admm_control
1388
1389 cpassert(.NOT. ASSOCIATED(admm_control))
1390 ALLOCATE (admm_control)
1391
1392 END SUBROUTINE admm_control_create
1393
1394! **************************************************************************************************
1395!> \brief ...
1396!> \param admm_control ...
1397! **************************************************************************************************
1398 SUBROUTINE admm_control_release(admm_control)
1399 TYPE(admm_control_type), POINTER :: admm_control
1400
1401 IF (ASSOCIATED(admm_control)) THEN
1402 DEALLOCATE (admm_control)
1403 END IF
1404 END SUBROUTINE admm_control_release
1405
1406! **************************************************************************************************
1407!> \brief ...
1408!> \param expot_control ...
1409! **************************************************************************************************
1410 SUBROUTINE expot_control_create(expot_control)
1411 TYPE(expot_control_type), POINTER :: expot_control
1412
1413 cpassert(.NOT. ASSOCIATED(expot_control))
1414 ALLOCATE (expot_control)
1415 expot_control%read_from_cube = .false.
1416 expot_control%maxwell_solver = .false.
1417 expot_control%static = .true.
1418 expot_control%scaling_factor = 1.0_dp
1419
1420 END SUBROUTINE expot_control_create
1421
1422! **************************************************************************************************
1423!> \brief ...
1424!> \param expot_control ...
1425! **************************************************************************************************
1426 SUBROUTINE expot_control_release(expot_control)
1427 TYPE(expot_control_type), POINTER :: expot_control
1428
1429 IF (ASSOCIATED(expot_control)) THEN
1430 DEALLOCATE (expot_control)
1431 END IF
1432
1433 END SUBROUTINE expot_control_release
1434
1435! **************************************************************************************************
1436!> \brief ...
1437!> \param maxwell_control ...
1438! **************************************************************************************************
1439 SUBROUTINE maxwell_control_create(maxwell_control)
1440 TYPE(maxwell_control_type), POINTER :: maxwell_control
1441
1442 cpassert(.NOT. ASSOCIATED(maxwell_control))
1443 ALLOCATE (maxwell_control)
1444
1445 END SUBROUTINE maxwell_control_create
1446
1447! **************************************************************************************************
1448!> \brief ...
1449!> \param maxwell_control ...
1450! **************************************************************************************************
1451 SUBROUTINE maxwell_control_release(maxwell_control)
1452 TYPE(maxwell_control_type), POINTER :: maxwell_control
1453
1454 IF (ASSOCIATED(maxwell_control)) THEN
1455 DEALLOCATE (maxwell_control)
1456 END IF
1457
1458 END SUBROUTINE maxwell_control_release
1459
1460END MODULE cp_control_types
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
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:1205
cp_control_types::admm_control_release
subroutine, public admm_control_release(admm_control)
...
Definition cp_control_types.F:1399
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:993
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1411
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1440
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:924
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1387
cp_control_types::dft_control_release
subroutine, public dft_control_release(dft_control)
...
Definition cp_control_types.F:1030
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:1188
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:18
input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition input_constants.F:514
input_constants::tblite_guess_sad
integer, parameter, public tblite_guess_sad
Definition input_constants.F:1423
input_constants::tblite_solver_gvd
integer, parameter, public tblite_solver_gvd
Definition input_constants.F:1428
input_constants::tblite_mixer_damping_default
real(kind=dp), parameter, public tblite_mixer_damping_default
Definition input_constants.F:1416
input_constants::tblite_cli_solution_state_gsolv
integer, parameter, public tblite_cli_solution_state_gsolv
Definition input_constants.F:1443
input_constants::tblite_mixer_iterations_default
integer, parameter, public tblite_mixer_iterations_default
Definition input_constants.F:1414
input_constants::tblite_mixer_max_weight_default
real(kind=dp), parameter, public tblite_mixer_max_weight_default
Definition input_constants.F:1416
input_constants::tblite_cli_born_kernel_auto
integer, parameter, public tblite_cli_born_kernel_auto
Definition input_constants.F:1439
input_constants::tblite_mixer_omega0_default
real(kind=dp), parameter, public tblite_mixer_omega0_default
Definition input_constants.F:1416
input_constants::tblite_scc_mixer_auto
integer, parameter, public tblite_scc_mixer_auto
Definition input_constants.F:1408
input_constants::rtp_bse_ham_gw
integer, parameter, public rtp_bse_ham_gw
Definition input_constants.F:1000
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:996
input_constants::tblite_guess_ceh
integer, parameter, public tblite_guess_ceh
Definition input_constants.F:1423
input_constants::tblite_mixer_weight_factor_default
real(kind=dp), parameter, public tblite_mixer_weight_factor_default
Definition input_constants.F:1416
input_constants::tblite_mixer_min_weight_default
real(kind=dp), parameter, public tblite_mixer_min_weight_default
Definition input_constants.F:1416
input_constants::do_full_density
integer, parameter, public do_full_density
Definition input_constants.F:43
input_constants::tblite_cli_solvation_none
integer, parameter, public tblite_cli_solvation_none
Definition input_constants.F:1432
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:1019
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:445
qs_cdft_types::cdft_control_create
subroutine, public cdft_control_create(cdft_control)
create the cdft_control_type
Definition qs_cdft_types.F:365
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
tblite_scc_mixer
CP2K-side tblite-compatible SCC Broyden mixer.
Definition tblite_scc_mixer.F:11
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:462
cp_control_types::ddapc_restraint_type
Definition cp_control_types.F:433
cp_control_types::dft_control_type
Definition cp_control_types.F:758
cp_control_types::dftb_control_type
Definition cp_control_types.F:151
cp_control_types::efield_type
Definition cp_control_types.F:390
cp_control_types::expot_control_type
Definition cp_control_types.F:479
cp_control_types::gapw_control_type
Definition cp_control_types.F:365
cp_control_types::hairy_probes_type
Definition cp_control_types.F:48
cp_control_types::maxwell_control_type
Definition cp_control_types.F:489
cp_control_types::mulliken_restraint_type
Definition cp_control_types.F:423
cp_control_types::paep_control_type
Definition cp_control_types.F:617
cp_control_types::pcc_control_type
Definition cp_control_types.F:624
cp_control_types::proj_mo_type
Definition cp_control_types.F:72
cp_control_types::qs_control_type
Definition cp_control_types.F:500
cp_control_types::rixs_control_type
Definition cp_control_types.F:742
cp_control_types::rtp_control_type
Definition cp_control_types.F:94
cp_control_types::s2_restraint_type
Definition cp_control_types.F:448
cp_control_types::sccs_control_type
Definition cp_control_types.F:563
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:340
cp_control_types::smeared_type
Definition cp_control_types.F:609
cp_control_types::stda_control_type
Definition cp_control_types.F:593
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:635
cp_control_types::xtb_control_type
Definition cp_control_types.F:255
cp_control_types::xtb_reference_cli_type
Definition cp_control_types.F:223
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
eeq_input::eeq_solver_type
Definition eeq_input.F:27
pair_potential_types::pair_potential_p_type
Definition pair_potential_types.F:399
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