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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_g0w0, 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_g0w0
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 INTEGER :: tblite_method = 0
266 INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
267 INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
268 INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
269 INTEGER :: tblite_mixer_solver = tblite_solver_gvd
270 REAL(kind=dp) :: tblite_accuracy = 1.0_dp
271 REAL(kind=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
272 REAL(kind=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
273 REAL(kind=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
274 REAL(kind=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
275 REAL(kind=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
276 CHARACTER(LEN=default_path_length) :: tblite_param_file = ""
277 !
278 INTEGER :: vdw_type = -1
279 CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
280 CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
281 !
282 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
283 REAL(kind=dp) :: epscn = 0.0_dp
284 REAL(kind=dp) :: rcdisp = 0.0_dp
285 REAL(kind=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
286 REAL(kind=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
287 !
288 REAL(kind=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
289 REAL(kind=dp) :: kg = 0.0_dp, kf = 0.0_dp
290 REAL(kind=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
291 REAL(kind=dp) :: ken = 0.0_dp
292 REAL(kind=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
293 REAL(kind=dp) :: ben = 0.0_dp
294 REAL(kind=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
295 REAL(kind=dp) :: enscale = 0.0_dp
296 !
297 LOGICAL :: xb_interaction = .false.
298 LOGICAL :: do_nonbonded = .false.
299 LOGICAL :: coulomb_interaction = .false.
300 LOGICAL :: coulomb_lr = .false.
301 LOGICAL :: tb3_interaction = .false.
302 LOGICAL :: check_atomic_charges = .false.
303 LOGICAL :: var_dipole = .false.
304 !
305 REAL(kind=dp) :: xb_radius = 0.0_dp
306 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
307 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
308 !
309 CHARACTER(LEN=default_string_length), &
310 DIMENSION(:, :), POINTER :: kab_param => null()
311 INTEGER, DIMENSION(:, :), POINTER :: kab_types => null()
312 INTEGER :: kab_nval = 0
313 REAL, DIMENSION(:), POINTER :: kab_vals => null()
314 !
315 TYPE(pair_potential_p_type), POINTER :: nonbonded => null()
316 REAL(kind=dp) :: eps_pair = 0.0_dp
317 REAL(kind=dp), DIMENSION(:, :), &
318 POINTER :: rcpair => null()
319 !
320 ! SRB terms
321 REAL(kind=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
322 REAL(kind=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
323 !
324 ! EN shift in EEQ (molecular=1 or crystaline=2)
325 INTEGER :: enshift_type = 1
326 TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
327 TYPE(xtb_reference_cli_type) :: reference_cli
328 END TYPE xtb_control_type
329
330! **************************************************************************************************
331! \brief Control parameters for semi empirical calculations
332! **************************************************************************************************
333 TYPE semi_empirical_control_type
334 LOGICAL :: orthogonal_basis = .false.
335 LOGICAL :: analytical_gradients = .false.
336 LOGICAL :: force_kdsod_ex = .false.
337 LOGICAL :: do_ewald = .false., do_ewald_r3 = .false., do_ewald_gks = .false.
338 INTEGER :: integral_screening = 0, periodic_type = 0
339 INTEGER :: max_multipole = 0
340 INTEGER :: ga_ncells = 0
341 REAL(kind=dp) :: delta = 0.0_dp
342 ! Dispersion pair potential
343 LOGICAL :: dispersion = .false.
344 REAL(kind=dp) :: rcdisp = 0.0_dp
345 REAL(kind=dp) :: epscn = 0.0_dp
346 REAL(kind=dp), DIMENSION(3) :: sd3 = 0.0_dp
347 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
348 ! Parameters controlling the evaluation of the integrals
349 REAL(kind=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
350 REAL(kind=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
351 REAL(kind=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
352 REAL(kind=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
353 END TYPE semi_empirical_control_type
354
355! **************************************************************************************************
356! \brief Control parameters for GAPW method within QUICKSTEP ***
357! **************************************************************************************************
358 TYPE gapw_control_type
359 INTEGER :: basis_1c = 0
360 REAL(kind=dp) :: eps_fit = 0.0_dp, &
361 eps_iso = 0.0_dp, &
362 eps_vrho0 = 0.0_dp, &
363 eps_svd = 0.0_dp, &
364 eps_cpc = 0.0_dp
365 INTEGER :: ladd_rho0 = 0, &
366 lmax_rho0 = 0, &
367 lmax_sphere = 0, &
368 quadrature = 0
369 LOGICAL :: accurate_xcint = .false.
370 REAL(kind=dp) :: aweights = 0.0_dp
371 REAL(kind=dp), DIMENSION(:), POINTER :: aw => null()
372 LOGICAL :: alpha0_hard_from_input = .false., &
373 force_paw = .false., &
374 non_paw_atoms = .false., &
375 nopaw_as_gpw = .false.
376 REAL(kind=dp) :: alpha0_hard = 0.0_dp
377 REAL(kind=dp) :: max_rad_local = 0.0_dp
378 END TYPE gapw_control_type
379
380! **************************************************************************************************
381! \brief parameters for calculations involving a time dependent electric field
382! **************************************************************************************************
383 TYPE efield_type
384 REAL(kind=dp) :: actual_time = 0.0_dp
385 REAL(kind=dp), DIMENSION(:), POINTER :: polarisation => null()
386 INTEGER :: envelop_id = 0
387 REAL(kind=dp), DIMENSION(:), POINTER :: envelop_r_vars => null()
388 INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => null()
389 REAL(kind=dp) :: strength = 0.0_dp
390 REAL(kind=dp) :: amplitude = 0.0_dp
391 REAL(kind=dp) :: phase_offset = 0.0_dp
392 REAL(kind=dp) :: wavelength = 0.0_dp
393 REAL(kind=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
394 END TYPE efield_type
395
396 TYPE efield_p_type
397 TYPE(efield_type), POINTER :: efield => null()
398 END TYPE efield_p_type
399
400! **************************************************************************************************
401! \brief parameters for calculations involving a time dependent electric field
402! **************************************************************************************************
403 TYPE period_efield_type
404 LOGICAL :: displacement_field = .false.
405 REAL(kind=dp), DIMENSION(3) :: polarisation = 0.0_dp
406 REAL(kind=dp), DIMENSION(3) :: d_filter = 0.0_dp
407 REAL(kind=dp) :: strength = 0.0_dp
408 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
409 INTEGER :: start_frame = 0
410 INTEGER :: end_frame = -1
411 END TYPE period_efield_type
412
413! **************************************************************************************************
414! \brief some parameters useful for mulliken_restraints
415! **************************************************************************************************
416 TYPE mulliken_restraint_type
417 REAL(kind=dp) :: strength = 0.0_dp
418 REAL(kind=dp) :: TARGET = 0.0_dp
419 INTEGER :: natoms = 0
420 INTEGER, POINTER, DIMENSION(:) :: atoms => null()
421 END TYPE mulliken_restraint_type
422
423! **************************************************************************************************
424! \brief some parameters useful for ddapc_restraints
425! **************************************************************************************************
426 TYPE ddapc_restraint_type
427 INTEGER :: ref_count = 0
428 REAL(kind=dp) :: strength = 0.0_dp
429 REAL(kind=dp) :: TARGET = 0.0_dp
430 REAL(kind=dp) :: ddapc_order_p = 0.0_dp
431 INTEGER :: functional_form = 0
432 INTEGER :: natoms = 0
433 INTEGER, POINTER, DIMENSION(:) :: atoms => null()
434 REAL(kind=dp), POINTER, DIMENSION(:) :: coeff => null()
435 INTEGER :: density_type = 0
436 END TYPE ddapc_restraint_type
437
438! **************************************************************************************************
439! \brief some parameters useful for s2_restraints
440! **************************************************************************************************
441 TYPE s2_restraint_type
442 REAL(kind=dp) :: strength = 0.0_dp
443 REAL(kind=dp) :: TARGET = 0.0_dp
444 REAL(kind=dp) :: s2_order_p = 0.0_dp
445 INTEGER :: functional_form = 0
446 END TYPE s2_restraint_type
447
448! **************************************************************************************************
449! \brief some parameters useful for auxiliary density matrix method
450! **************************************************************************************************
451 TYPE admm_block_type
452 INTEGER, DIMENSION(:), ALLOCATABLE :: list
453 END TYPE admm_block_type
454
455 TYPE admm_control_type
456 REAL(kind=dp) :: eps_filter = 0.0_dp
457 INTEGER :: admm_type = 0
458 INTEGER :: purification_method = 0
459 INTEGER :: method = 0
460 LOGICAL :: charge_constrain = .false.
461 INTEGER :: scaling_model = 0
462 INTEGER :: aux_exch_func = 0
463 LOGICAL :: aux_exch_func_param = .false.
464 REAL(kind=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
465 TYPE(admm_block_type), DIMENSION(:), &
466 ALLOCATABLE :: blocks
467 END TYPE admm_control_type
468
469! **************************************************************************************************
470! \brief Parameters for external potential
471! **************************************************************************************************
472 TYPE expot_control_type
473 LOGICAL :: read_from_cube = .false.
474 LOGICAL :: maxwell_solver = .false.
475 LOGICAL :: static = .false.
476 REAL(kind=dp) :: scaling_factor = 0.0_dp
477 END TYPE expot_control_type
478
479! **************************************************************************************************
480! \brief Parameters useful for Maxwell equation evaluation of external potential
481! **************************************************************************************************
482 TYPE maxwell_control_type
483 LOGICAL :: log_test = .false.
484 INTEGER :: int_test = 0
485 REAL(kind=dp) :: real_test = 0.0_dp
486 END TYPE maxwell_control_type
487
488! **************************************************************************************************
489! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
490! eps_pgf_orb: Cutoff value for the interaction of the primitive
491! Gaussian-type functions (primitive basis functions).
492! **************************************************************************************************
493 TYPE qs_control_type
494 INTEGER :: method_id = 0
495 REAL(kind=dp) :: eps_core_charge = 0.0_dp, &
496 eps_kg_orb = 0.0_dp, &
497 eps_pgf_orb = 0.0_dp, &
498 eps_ppl = 0.0_dp, &
499 eps_ppnl = 0.0_dp, &
500 eps_rho_gspace = 0.0_dp, &
501 eps_rho_rspace = 0.0_dp, &
502 eps_filter_matrix = 0.0_dp, &
503 eps_gvg_rspace = 0.0_dp, &
504 progression_factor = 0.0_dp, &
505 relative_cutoff = 0.0_dp
506 LOGICAL :: do_almo_scf = .false.
507 LOGICAL :: do_ls_scf = .false.
508 LOGICAL :: do_kg = .false.
509 LOGICAL :: commensurate_mgrids = .false.
510 LOGICAL :: realspace_mgrids = .false.
511 LOGICAL :: gapw = .false., gapw_xc = .false., gpw = .false., pao = .false.
512 LOGICAL :: lrigpw = .false., rigpw = .false.
513 LOGICAL :: lri_optbas = .false.
514 LOGICAL :: ofgpw = .false.
515 LOGICAL :: dftb = .false.
516 LOGICAL :: xtb = .false.
517 LOGICAL :: semi_empirical = .false.
518 LOGICAL :: mulliken_restraint = .false.
519 LOGICAL :: ddapc_restraint = .false.
520 LOGICAL :: ddapc_restraint_is_spin = .false.
521 LOGICAL :: ddapc_explicit_potential = .false.
522 LOGICAL :: cdft = .false.
523 LOGICAL :: et_coupling_calc = .false.
524 LOGICAL :: s2_restraint = .false.
525 INTEGER :: do_ppl_method = 0
526 INTEGER :: wf_interpolation_method_nr = 0
527 INTEGER :: wf_extrapolation_order = 0
528 INTEGER :: periodicity = 0
529 REAL(kind=dp) :: pairlist_radius = 0.0_dp
530 REAL(kind=dp) :: cutoff = 0.0_dp
531 REAL(kind=dp), DIMENSION(:), POINTER :: e_cutoff => null()
532 TYPE(mulliken_restraint_type), &
533 POINTER :: mulliken_restraint_control => null()
534 TYPE(ddapc_restraint_type), &
535 DIMENSION(:), POINTER :: ddapc_restraint_control => null()
536 TYPE(cdft_control_type), POINTER :: cdft_control => null()
537 TYPE(s2_restraint_type), POINTER :: s2_restraint_control => null()
538 TYPE(dftb_control_type), POINTER :: dftb_control => null()
539 TYPE(xtb_control_type), POINTER :: xtb_control => null()
540 TYPE(semi_empirical_control_type), &
541 POINTER :: se_control => null()
542 TYPE(gapw_control_type), POINTER :: gapw_control => null()
543 TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
544 LOGICAL :: skip_load_balance_distributed = .false.
545 ! Types of subsystems for embedding
546 LOGICAL :: ref_embed_subsys = .false.
547 LOGICAL :: cluster_embed_subsys = .false.
548 LOGICAL :: high_level_embed_subsys = .false.
549 LOGICAL :: dfet_embedded = .false.
550 LOGICAL :: dmfet_embedded = .false.
551 END TYPE qs_control_type
552
553! **************************************************************************************************
554! \brief Control parameters for the SCCS models
555! **************************************************************************************************
556 TYPE sccs_control_type
557 LOGICAL :: sccs_activated = .false.
558 INTEGER :: derivative_method = 0, &
559 max_iter = 0, &
560 method_id = 0
561 REAL(kind=dp) :: alpha_solvent = 0.0_dp, &
562 beta = 0.0_dp, &
563 beta_solvent = 0.0_dp, &
564 delta_rho = 0.0_dp, &
565 eps_sccs = 0.0_dp, &
566 eps_scf = 0.0_dp, &
567 epsilon_solvent = 0.0_dp, &
568 gamma_solvent = 0.0_dp, &
569 mixing = 0.0_dp, &
570 rho_zero = 0.0_dp, &
571 rho_max = 0.0_dp, &
572 rho_min = 0.0_dp
573 END TYPE sccs_control_type
574
575! **************************************************************************************************
576! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
577! \par ATTRIBUTES
578! \par NOTES
579! **************************************************************************************************
580 TYPE stda_control_type
581 LOGICAL :: do_ewald = .false.
582 LOGICAL :: do_exchange = .false.
583 REAL(kind=dp) :: hfx_fraction = 0.0_dp
584 REAL(kind=dp) :: eps_td_filter = 0.0_dp
585 REAL(kind=dp) :: mn_alpha = 0.0_dp
586 REAL(kind=dp) :: mn_beta = 0.0_dp
587 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
588 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
589 END TYPE stda_control_type
590
591! **************************************************************************************************
592! \brief Control parameters for smeared occupation
593! \par ATTRIBUTES
594! \par NOTES
595! **************************************************************************************************
596 TYPE smeared_type
597 REAL(kind=dp), DIMENSION(:), POINTER :: fermia => null()
598 REAL(kind=dp), DIMENSION(:, :), POINTER :: fermib => null()
599 END TYPE smeared_type
600
601! **************************************************************************************************
602! \brief Control parameters for the planar averaged Hartree potential
603! **************************************************************************************************
604 TYPE paep_control_type
605 INTEGER :: surf_normal = 0
606 END TYPE paep_control_type
607
608! **************************************************************************************************
609! \brief Control parameters for the planar counter charge density
610! **************************************************************************************************
611 TYPE pcc_control_type
612 INTEGER :: surf_normal = 0
613 REAL(kind=dp) :: dist_edge = 0.0_dp, &
614 gau_a = 0.0_dp, &
615 gau_c = 0.0_dp
616 END TYPE pcc_control_type
617
618! **************************************************************************************************
619! \brief Control parameters for a Time-Dependent DFT calculation.
620! **************************************************************************************************
621 TYPE tddfpt2_control_type
622 !> compute TDDFPT excitation energies and oscillator strengths
623 LOGICAL :: enabled = .false.
624 !> number of excited states to converge
625 INTEGER :: nstates = 0
626 !> maximal number of iterations to be performed
627 INTEGER :: niters = 0
628 !> maximal number of Krylov space vectors
629 INTEGER :: nkvs = 0
630 !> number of unoccupied (virtual) molecular orbitals to consider
631 INTEGER :: nlumo = 0
632 !> minimal number of MPI processes to be used per excited state
633 INTEGER :: nprocs = 0
634 !> type of kernel function/approximation to use
635 INTEGER :: kernel = 0
636 !> type of spin excitations to compute
637 INTEGER :: spinflip = 0
638 !> for full kernel, do we have HFX/ADMM
639 LOGICAL :: do_hfx = .false.
640 LOGICAL :: do_admm = .false.
641 !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
642 LOGICAL :: do_hfxsr = .false.
643 LOGICAL :: hfxsr_re_int = .true.
644 INTEGER :: hfxsr_primbas = 0
645 LOGICAL :: do_hfxlr = .false.
646 REAL(kind=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
647 LOGICAL :: do_exck = .false.
648 !> options used in sTDA calculation (Kernel)
649 TYPE(stda_control_type) :: stda_control = stda_control_type()
650 !> algorithm to correct orbital energies
651 INTEGER :: oe_corr = 0
652 !> eigenvalue shifts
653 REAL(kind=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
654 !> active orbitals
655 INTEGER, DIMENSION(2) :: nactive = -1
656 !> target accuracy
657 REAL(kind=dp) :: conv = 0.0_dp
658 !> the smallest excitation amplitude to print
659 REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
660 !> threshold which controls when two wave functions considered to be orthogonal:
661 !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
662 REAL(kind=dp) :: orthogonal_eps = 0.0_dp
663 !> read guess wave functions from restart file if exists
664 LOGICAL :: is_restart = .false.
665 !> compute triplet excited states using spin-unpolarised molecular orbitals
666 LOGICAL :: rks_triplets = .false.
667 !> local resolution of identity for Coulomb contribution
668 LOGICAL :: do_lrigpw = .false.
669 !> smeared occupation
670 LOGICAL :: do_smearing = .false.
671 !> dynamical correlation
672 LOGICAL :: do_bse = .false.
673 LOGICAL :: do_bse_w_only = .false.
674 LOGICAL :: do_bse_gw_only = .false.
675 ! automatic generation of auxiliary basis for LRI-TDDFT
676 INTEGER :: auto_basis_p_lri_aux = 1
677 !> use symmetric definition of ADMM Kernel correction
678 LOGICAL :: admm_symm = .false.
679 !> Use/Ignore possible ADMM Kernel XC correction
680 LOGICAL :: admm_xc_correction = .false.
681 ! Compute exciton descriptors
682 LOGICAL :: do_exciton_descriptors = .false.
683 LOGICAL :: do_directional_exciton_descriptors = .false.
684 !
685 ! DIPOLE_MOMENTS subsection
686 !
687 ! form of the dipole operator used to compute oscillator strengths
688 INTEGER :: dipole_form = 0
689 !> type of the reference point used for calculation of electrostatic dipole moments
690 INTEGER :: dipole_reference = 0
691 !> user-defined reference point
692 REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => null()
693 !
694 ! SOC subsection
695 LOGICAL :: do_soc = .false.
696 !
697 ! MGRID subsection
698 !
699 !> number of plain-wave grids
700 INTEGER :: mgrid_ngrids = 0
701 !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
702 LOGICAL :: mgrid_commensurate_mgrids = .false.
703 !> signals that MGRID section has been explicitly given. Other mgrid_* variables
704 !> are not initialised when it is equal to .FALSE. as in this case the default
705 !> set of plain-wave grids will be used
706 LOGICAL :: mgrid_is_explicit = .false.
707 !> same as qs_control%realspace_mgrids
708 LOGICAL :: mgrid_realspace_mgrids = .false.
709 !> do not perform load balancing
710 LOGICAL :: mgrid_skip_load_balance = .false.
711 !> cutoff value at the finest grid level
712 REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
713 !> cutoff at the next grid level will be smaller then the cutoff
714 !> at the current grid by this number of times
715 REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
716 !> cutoff that determines to which grid a particular Gaussian function will be mapped
717 REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
718 !> manually provided the list of cutoff values for each grid level
719 !> (when it is null(), the cutoff values will be assigned automatically)
720 REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => null()
721 !> Parameter for smeared occupation TDA
722 TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => null()
723 END TYPE tddfpt2_control_type
724
725! **************************************************************************************************
726!> \brief
727! **************************************************************************************************
728 TYPE rixs_control_type
729
730 LOGICAL :: enabled = .false.
731 INTEGER :: core_states = 0
732 INTEGER :: valence_states = 0
733
734 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
735 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => null()
736
737 END TYPE rixs_control_type
738
739! **************************************************************************************************
740! \brief Control parameters for a DFT calculation
741! \par History
742! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
743! **************************************************************************************************
744 TYPE dft_control_type
745 TYPE(admm_control_type), POINTER :: admm_control => null()
746 TYPE(period_efield_type), POINTER :: period_efield => null()
747 TYPE(qs_control_type), POINTER :: qs_control => null()
748 TYPE(rtp_control_type), POINTER :: rtp_control => null()
749 TYPE(sccs_control_type), POINTER :: sccs_control => null()
750 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
751 TYPE(rixs_control_type), POINTER :: rixs_control => null()
752 TYPE(xas_control_type), POINTER :: xas_control => null()
753 TYPE(expot_control_type), POINTER :: expot_control => null()
754 TYPE(maxwell_control_type), POINTER :: maxwell_control => null()
755 TYPE(smeagol_control_type), POINTER :: smeagol_control => null()
756 TYPE(paep_control_type), POINTER :: paep_control => null()
757 TYPE(pcc_control_type), POINTER :: pcc_control => null()
758 TYPE(efield_p_type), POINTER, &
759 DIMENSION(:) :: efield_fields => null()
760 TYPE(hairy_probes_type), POINTER, &
761 DIMENSION(:) :: probe => null()
762 INTEGER :: nspins = 0, &
763 charge = 0, &
764 multiplicity = 0, &
765 sic_method_id = 0, &
766 plus_u_method_id = 0, &
767 dir_surf_dip = 0, &
768 nimages = 1
769 INTEGER :: sic_list_id = 0
770 INTEGER :: auto_basis_ri_aux = 1, &
771 auto_basis_aux_fit = 1, &
772 auto_basis_lri_aux = 1, &
773 auto_basis_p_lri_aux = 1, &
774 auto_basis_ri_hxc = 1, &
775 auto_basis_ri_xas = 1, &
776 auto_basis_ri_hfx = 1, &
777 localize_each = 1
778 REAL(kind=dp) :: relax_multiplicity = 0.0_dp, &
779 sic_scaling_a = 0.0_dp, &
780 sic_scaling_b = 0.0_dp, &
781 pos_dir_surf_dip = 0.0_dp
782 LOGICAL :: do_xas_calculation = .false., &
783 do_xas_tdp_calculation = .false., &
784 drho_by_collocation = .false., &
785 use_kinetic_energy_density = .false., &
786 restricted = .false., &
787 roks = .false., &
788 uks = .false., &
789 lsd = .false., &
790 dft_plus_u = .false., &
791 apply_efield = .false., &
792 apply_efield_field = .false., &
793 apply_vector_potential = .false., &
794 apply_period_efield = .false., &
795 apply_external_potential = .false., &
796 eval_external_potential = .false., &
797 do_admm = .false., &
798 do_admm_dm = .false., &
799 do_admm_mo = .false., &
800 smear = .false., &
801 low_spin_roks = .false., &
802 apply_external_density = .false., &
803 read_external_density = .false., &
804 apply_external_vxc = .false., &
805 read_external_vxc = .false., &
806 correct_surf_dip = .false., &
807 surf_dip_correct_switch = .false., &
808 switch_surf_dip = .false., &
809 correct_el_density_dip = .false., &
810 do_sccs = .false., &
811 apply_embed_pot = .false., &
812 apply_dmfet_pot = .false., &
813 hairy_probes = .false., &
814 do_paep = .false., &
815 do_pcc = .false., &
816 ! If true, then no other XC functionals are allowed
817 use_gauxc = .false.
818 END TYPE dft_control_type
819
820 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'cp_control_types'
821
822 ! Public data types
823
824 PUBLIC :: dft_control_type, &
825 qs_control_type, &
826 gapw_control_type, &
827 tddfpt2_control_type, &
828 rixs_control_type, &
829 proj_mo_type, &
830 efield_type, &
831 mulliken_restraint_type, &
832 ddapc_restraint_type, &
833 dftb_control_type, &
834 xtb_control_type, &
835 xtb_reference_cli_type, &
836 semi_empirical_control_type, &
837 s2_restraint_type, &
838 admm_control_type, &
839 maxwell_control_type, &
840 expot_control_type, &
841 rtp_control_type, &
842 sccs_control_type, &
843 stda_control_type, &
844 smeared_type, &
845 hairy_probes_type, &
846 paep_control_type, &
847 pcc_control_type
848
849 ! Public subroutines
850
851 PUBLIC :: dft_control_release, &
852 dft_control_create, &
853 admm_control_create, &
854 admm_control_release, &
855 maxwell_control_create, &
856 expot_control_create, &
857 ddapc_control_create, &
858 rixs_control_create, &
859 rixs_control_release
860
861CONTAINS
862
863! **************************************************************************************************
864!> \brief create the mulliken_restraint_type
865!> \param mulliken_restraint_control ...
866!> \par History
867!> 02.2005 created [Joost VandeVondele]
868! **************************************************************************************************
869 SUBROUTINE mulliken_control_create(mulliken_restraint_control)
870 TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
871
872 mulliken_restraint_control%strength = 0.1_dp
873 mulliken_restraint_control%target = 1.0_dp
874 mulliken_restraint_control%natoms = 0
875 NULLIFY (mulliken_restraint_control%atoms)
876 END SUBROUTINE mulliken_control_create
877
878! **************************************************************************************************
879!> \brief release the mulliken_restraint_type
880!> \param mulliken_restraint_control ...
881!> \par History
882!> 02.2005 created [Joost VandeVondele]
883! **************************************************************************************************
884 SUBROUTINE mulliken_control_release(mulliken_restraint_control)
885 TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
886
887 IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
888 DEALLOCATE (mulliken_restraint_control%atoms)
889 mulliken_restraint_control%strength = 0.0_dp
890 mulliken_restraint_control%target = 0.0_dp
891 mulliken_restraint_control%natoms = 0
892 END SUBROUTINE mulliken_control_release
893
894! **************************************************************************************************
895!> \brief create the ddapc_restraint_type
896!> \param ddapc_restraint_control ...
897!> \par History
898!> 02.2006 created [Joost VandeVondele]
899! **************************************************************************************************
900 SUBROUTINE ddapc_control_create(ddapc_restraint_control)
901 TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
902
903 ddapc_restraint_control%density_type = do_full_density
904 ddapc_restraint_control%strength = 0.1_dp
905 ddapc_restraint_control%ddapc_order_p = 0.0_dp
906 ddapc_restraint_control%functional_form = -1
907 ddapc_restraint_control%target = 1.0_dp
908 ddapc_restraint_control%natoms = 0
909 NULLIFY (ddapc_restraint_control%atoms)
910 NULLIFY (ddapc_restraint_control%coeff)
911
912 END SUBROUTINE ddapc_control_create
913
914! **************************************************************************************************
915!> \brief release the ddapc_restraint_type
916!> \param ddapc_restraint_control ...
917!> \par History
918!> 02.2006 created [Joost VandeVondele]
919! **************************************************************************************************
920 SUBROUTINE ddapc_control_release(ddapc_restraint_control)
921 TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
922
923 IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
924 DEALLOCATE (ddapc_restraint_control%atoms)
925 IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
926 DEALLOCATE (ddapc_restraint_control%coeff)
927 ddapc_restraint_control%strength = 0.0_dp
928 ddapc_restraint_control%target = 0.0_dp
929 ddapc_restraint_control%natoms = 0
930 END SUBROUTINE ddapc_control_release
931
932! **************************************************************************************************
933!> \brief create the s2_restraint_type
934!> \param s2_restraint_control ...
935!> \par History
936!> 03.2006 created [Joost VandeVondele]
937! **************************************************************************************************
938 SUBROUTINE s2_control_create(s2_restraint_control)
939 TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
940
941 s2_restraint_control%strength = 0.1_dp
942 s2_restraint_control%s2_order_p = 0.0_dp
943 s2_restraint_control%functional_form = -1
944 s2_restraint_control%target = 1.0_dp
945 END SUBROUTINE s2_control_create
946
947! **************************************************************************************************
948!> \brief release the s2_restraint_type
949!> \param s2_restraint_control ...
950!> \par History
951!> 03.2006 created [Joost VandeVondele]
952! **************************************************************************************************
953 SUBROUTINE s2_control_release(s2_restraint_control)
954 TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
955
956 s2_restraint_control%strength = 0.0_dp
957 s2_restraint_control%target = 0.0_dp
958 END SUBROUTINE s2_control_release
959
960! **************************************************************************************************
961!> \brief allocates and perform a very basic initialization
962!> \param dft_control the object to create
963!> \par History
964!> 02.2003 created [fawzi]
965!> \author fawzi
966! **************************************************************************************************
967 SUBROUTINE dft_control_create(dft_control)
968 TYPE(dft_control_type), INTENT(OUT) :: dft_control
969
970 NULLIFY (dft_control%xas_control)
971 NULLIFY (dft_control%qs_control)
972 NULLIFY (dft_control%tddfpt2_control)
973 NULLIFY (dft_control%rixs_control)
974 NULLIFY (dft_control%efield_fields)
975 NULLIFY (dft_control%period_efield)
976 NULLIFY (dft_control%admm_control)
977 NULLIFY (dft_control%expot_control)
978 NULLIFY (dft_control%maxwell_control)
979 NULLIFY (dft_control%smeagol_control)
980 NULLIFY (dft_control%rtp_control)
981 NULLIFY (dft_control%sccs_control)
982 NULLIFY (dft_control%probe)
983 NULLIFY (dft_control%paep_control)
984 NULLIFY (dft_control%pcc_control)
985 dft_control%do_sccs = .false.
986 dft_control%apply_embed_pot = .false.
987 dft_control%apply_dmfet_pot = .false.
988 dft_control%hairy_probes = .false.
989 dft_control%do_pcc = .false.
990 dft_control%do_paep = .false.
991 CALL qs_control_create(dft_control%qs_control)
992 CALL tddfpt2_control_create(dft_control%tddfpt2_control)
993 CALL rixs_control_create(dft_control%rixs_control)
994 CALL smeagol_control_create(dft_control%smeagol_control)
995 END SUBROUTINE dft_control_create
996
997! **************************************************************************************************
998!> \brief ...
999!> \param dft_control ...
1000!> \par History
1001!> 02.2003 created [fawzi]
1002!> \author fawzi
1003! **************************************************************************************************
1004 SUBROUTINE dft_control_release(dft_control)
1005 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1006
1007 INTEGER :: i
1008
1009 CALL qs_control_release(dft_control%qs_control)
1010 CALL tddfpt2_control_release(dft_control%tddfpt2_control)
1011 CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
1012 IF (ASSOCIATED(dft_control%xas_control)) THEN
1013 CALL xas_control_release(dft_control%xas_control)
1014 DEALLOCATE (dft_control%xas_control)
1015 END IF
1016 CALL admm_control_release(dft_control%admm_control)
1017 CALL expot_control_release(dft_control%expot_control)
1018 CALL maxwell_control_release(dft_control%maxwell_control)
1019 CALL smeagol_control_release(dft_control%smeagol_control)
1020 CALL efield_fields_release(dft_control%efield_fields)
1021 IF (ASSOCIATED(dft_control%probe)) THEN
1022 DO i = 1, SIZE(dft_control%probe)
1023 DEALLOCATE (dft_control%probe(i)%atom_ids)
1024 END DO
1025 DEALLOCATE (dft_control%probe)
1026 END IF
1027 IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
1028 IF (ASSOCIATED(dft_control%period_efield)) THEN
1029 DEALLOCATE (dft_control%period_efield)
1030 END IF
1031 IF (ASSOCIATED(dft_control%rtp_control)) THEN
1032 CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
1033 DEALLOCATE (dft_control%rtp_control)
1034 END IF
1035 IF (ASSOCIATED(dft_control%pcc_control)) DEALLOCATE (dft_control%pcc_control)
1036 IF (ASSOCIATED(dft_control%paep_control)) DEALLOCATE (dft_control%paep_control)
1037
1038 END SUBROUTINE dft_control_release
1039
1040! **************************************************************************************************
1041!> \brief ...
1042!> \param qs_control ...
1043! **************************************************************************************************
1044 SUBROUTINE qs_control_create(qs_control)
1045 TYPE(qs_control_type), POINTER :: qs_control
1046
1047 cpassert(.NOT. ASSOCIATED(qs_control))
1048 ALLOCATE (qs_control)
1049
1050 NULLIFY (qs_control%e_cutoff)
1051 NULLIFY (qs_control%gapw_control)
1052 NULLIFY (qs_control%mulliken_restraint_control)
1053 NULLIFY (qs_control%ddapc_restraint_control)
1054 NULLIFY (qs_control%s2_restraint_control)
1055 NULLIFY (qs_control%se_control)
1056 NULLIFY (qs_control%dftb_control)
1057 NULLIFY (qs_control%xtb_control)
1058 NULLIFY (qs_control%cdft_control)
1059 NULLIFY (qs_control%ddapc_restraint_control)
1060
1061 ALLOCATE (qs_control%mulliken_restraint_control)
1062 CALL mulliken_control_create(qs_control%mulliken_restraint_control)
1063 ALLOCATE (qs_control%s2_restraint_control)
1064 CALL s2_control_create(qs_control%s2_restraint_control)
1065 ALLOCATE (qs_control%gapw_control)
1066 CALL se_control_create(qs_control%se_control)
1067 CALL dftb_control_create(qs_control%dftb_control)
1068 CALL xtb_control_create(qs_control%xtb_control)
1069 ALLOCATE (qs_control%cdft_control)
1070 CALL cdft_control_create(qs_control%cdft_control)
1071 END SUBROUTINE qs_control_create
1072
1073! **************************************************************************************************
1074!> \brief ...
1075!> \param qs_control ...
1076! **************************************************************************************************
1077 SUBROUTINE qs_control_release(qs_control)
1078 TYPE(qs_control_type), POINTER :: qs_control
1079
1080 INTEGER :: i
1081
1082 IF (ASSOCIATED(qs_control)) THEN
1083 CALL mulliken_control_release(qs_control%mulliken_restraint_control)
1084 DEALLOCATE (qs_control%mulliken_restraint_control)
1085 CALL s2_control_release(qs_control%s2_restraint_control)
1086 DEALLOCATE (qs_control%s2_restraint_control)
1087 CALL se_control_release(qs_control%se_control)
1088 CALL dftb_control_release(qs_control%dftb_control)
1089 CALL xtb_control_release(qs_control%xtb_control)
1090 IF (ASSOCIATED(qs_control%cdft_control)) THEN
1091 CALL cdft_control_release(qs_control%cdft_control)
1092 DEALLOCATE (qs_control%cdft_control)
1093 END IF
1094
1095 IF (ASSOCIATED(qs_control%e_cutoff)) THEN
1096 DEALLOCATE (qs_control%e_cutoff)
1097 END IF
1098 IF (ASSOCIATED(qs_control%gapw_control)) THEN
1099 IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
1100 DEALLOCATE (qs_control%gapw_control%aw)
1101 END IF
1102 DEALLOCATE (qs_control%gapw_control)
1103 END IF
1104 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
1105 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
1106 CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
1107 END DO
1108 DEALLOCATE (qs_control%ddapc_restraint_control)
1109 END IF
1110 DEALLOCATE (qs_control)
1111 END IF
1112 END SUBROUTINE qs_control_release
1113
1114! **************************************************************************************************
1115!> \brief allocate control options for Time-Dependent Density Functional Theory calculation
1116!> \param tddfpt_control an object to create
1117!> \par History
1118!> * 05.2016 created [Sergey Chulkov]
1119! **************************************************************************************************
1120 SUBROUTINE tddfpt2_control_create(tddfpt_control)
1121 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1122
1123 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_create'
1124
1125 INTEGER :: handle
1126
1127 cpassert(.NOT. ASSOCIATED(tddfpt_control))
1128 CALL timeset(routinen, handle)
1129
1130 ALLOCATE (tddfpt_control)
1131 tddfpt_control%do_soc = .false.
1132
1133 CALL timestop(handle)
1134 END SUBROUTINE tddfpt2_control_create
1135
1136! **************************************************************************************************
1137!> \brief release memory allocated for TDDFT control options
1138!> \param tddfpt_control an object to release
1139!> \par History
1140!> * 05.2016 created [Sergey Chulkov]
1141! **************************************************************************************************
1142 SUBROUTINE tddfpt2_control_release(tddfpt_control)
1143 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1144
1145 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_release'
1146
1147 INTEGER :: handle
1148
1149 CALL timeset(routinen, handle)
1150
1151 IF (ASSOCIATED(tddfpt_control)) THEN
1152 DEALLOCATE (tddfpt_control)
1153 END IF
1154
1155 CALL timestop(handle)
1156 END SUBROUTINE tddfpt2_control_release
1157
1158! **************************************************************************************************
1159!> \brief Creates and initializes the rixs_control_type
1160!> \param rixs_control the type to initialize
1161! **************************************************************************************************
1162 SUBROUTINE rixs_control_create(rixs_control)
1163 TYPE(rixs_control_type), POINTER :: rixs_control
1164
1165 cpassert(.NOT. ASSOCIATED(rixs_control))
1166 ALLOCATE (rixs_control)
1167
1168 NULLIFY (rixs_control%tddfpt2_control)
1169 CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1170 NULLIFY (rixs_control%xas_tdp_control)
1171 CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1172
1173 END SUBROUTINE rixs_control_create
1174
1175! **************************************************************************************************
1176!> \brief Releases the rixs_control_type
1177!> \param rixs_control ...
1178! **************************************************************************************************
1179 SUBROUTINE rixs_control_release(rixs_control)
1180 TYPE(rixs_control_type), POINTER :: rixs_control
1181
1182 IF (ASSOCIATED(rixs_control)) THEN
1183 CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1184 CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1185
1186 DEALLOCATE (rixs_control)
1187 END IF
1188
1189 END SUBROUTINE rixs_control_release
1190
1191! **************************************************************************************************
1192!> \brief ...
1193!> \param proj_mo_list ...
1194! **************************************************************************************************
1195 SUBROUTINE proj_mo_list_release(proj_mo_list)
1196 TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1197
1198 INTEGER :: i, mo_ref_nbr
1199
1200 IF (ASSOCIATED(proj_mo_list)) THEN
1201 DO i = 1, SIZE(proj_mo_list)
1202 IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1203 IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) &
1204 DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1205 IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1206 DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1207 CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1208 END DO
1209 DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1210 END IF
1211 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) &
1212 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1213 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) &
1214 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1215 DEALLOCATE (proj_mo_list(i)%proj_mo)
1216 END IF
1217 END DO
1218 DEALLOCATE (proj_mo_list)
1219 END IF
1220 END SUBROUTINE proj_mo_list_release
1221
1222! **************************************************************************************************
1223!> \brief ...
1224!> \param efield_fields ...
1225! **************************************************************************************************
1226 SUBROUTINE efield_fields_release(efield_fields)
1227 TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1228
1229 INTEGER :: i
1230
1231 IF (ASSOCIATED(efield_fields)) THEN
1232 DO i = 1, SIZE(efield_fields)
1233 IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1234 IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1235 DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1236 END IF
1237 IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1238 DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1239 END IF
1240 IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) &
1241 DEALLOCATE (efield_fields(i)%efield%polarisation)
1242 DEALLOCATE (efield_fields(i)%efield)
1243 END IF
1244 END DO
1245 DEALLOCATE (efield_fields)
1246 END IF
1247 END SUBROUTINE efield_fields_release
1248
1249! **************************************************************************************************
1250!> \brief ...
1251!> \param dftb_control ...
1252! **************************************************************************************************
1253 SUBROUTINE dftb_control_create(dftb_control)
1254 TYPE(dftb_control_type), POINTER :: dftb_control
1255
1256 cpassert(.NOT. ASSOCIATED(dftb_control))
1257 ALLOCATE (dftb_control)
1258
1259 NULLIFY (dftb_control%sk_pair_list)
1260 END SUBROUTINE dftb_control_create
1261
1262! **************************************************************************************************
1263!> \brief ...
1264!> \param dftb_control ...
1265! **************************************************************************************************
1266 SUBROUTINE dftb_control_release(dftb_control)
1267 TYPE(dftb_control_type), POINTER :: dftb_control
1268
1269 IF (ASSOCIATED(dftb_control)) THEN
1270 IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1271 DEALLOCATE (dftb_control%sk_pair_list)
1272 END IF
1273 DEALLOCATE (dftb_control)
1274 END IF
1275 END SUBROUTINE dftb_control_release
1276
1277! **************************************************************************************************
1278!> \brief ...
1279!> \param xtb_control ...
1280! **************************************************************************************************
1281 SUBROUTINE xtb_control_create(xtb_control)
1282 TYPE(xtb_control_type), POINTER :: xtb_control
1283
1284 cpassert(.NOT. ASSOCIATED(xtb_control))
1285 ALLOCATE (xtb_control)
1286
1287 NULLIFY (xtb_control%kab_param)
1288 NULLIFY (xtb_control%kab_vals)
1289 NULLIFY (xtb_control%kab_types)
1290 NULLIFY (xtb_control%nonbonded)
1291 NULLIFY (xtb_control%rcpair)
1292
1293 END SUBROUTINE xtb_control_create
1294
1295! **************************************************************************************************
1296!> \brief ...
1297!> \param xtb_control ...
1298! **************************************************************************************************
1299 SUBROUTINE xtb_control_release(xtb_control)
1300 TYPE(xtb_control_type), POINTER :: xtb_control
1301
1302 IF (ASSOCIATED(xtb_control)) THEN
1303 IF (ASSOCIATED(xtb_control%kab_param)) THEN
1304 DEALLOCATE (xtb_control%kab_param)
1305 END IF
1306 IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1307 DEALLOCATE (xtb_control%kab_vals)
1308 END IF
1309 IF (ASSOCIATED(xtb_control%kab_types)) THEN
1310 DEALLOCATE (xtb_control%kab_types)
1311 END IF
1312 IF (ASSOCIATED(xtb_control%rcpair)) THEN
1313 DEALLOCATE (xtb_control%rcpair)
1314 END IF
1315 IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1316 CALL pair_potential_p_release(xtb_control%nonbonded)
1317 END IF
1318 DEALLOCATE (xtb_control)
1319 END IF
1320 END SUBROUTINE xtb_control_release
1321
1322! **************************************************************************************************
1323!> \brief ...
1324!> \param se_control ...
1325! **************************************************************************************************
1326 SUBROUTINE se_control_create(se_control)
1327 TYPE(semi_empirical_control_type), POINTER :: se_control
1328
1329 cpassert(.NOT. ASSOCIATED(se_control))
1330 ALLOCATE (se_control)
1331 END SUBROUTINE se_control_create
1332
1333! **************************************************************************************************
1334!> \brief ...
1335!> \param se_control ...
1336! **************************************************************************************************
1337 SUBROUTINE se_control_release(se_control)
1338 TYPE(semi_empirical_control_type), POINTER :: se_control
1339
1340 IF (ASSOCIATED(se_control)) THEN
1341 DEALLOCATE (se_control)
1342 END IF
1343 END SUBROUTINE se_control_release
1344
1345! **************************************************************************************************
1346!> \brief ...
1347!> \param admm_control ...
1348! **************************************************************************************************
1349 SUBROUTINE admm_control_create(admm_control)
1350 TYPE(admm_control_type), POINTER :: admm_control
1351
1352 cpassert(.NOT. ASSOCIATED(admm_control))
1353 ALLOCATE (admm_control)
1354
1355 END SUBROUTINE admm_control_create
1356
1357! **************************************************************************************************
1358!> \brief ...
1359!> \param admm_control ...
1360! **************************************************************************************************
1361 SUBROUTINE admm_control_release(admm_control)
1362 TYPE(admm_control_type), POINTER :: admm_control
1363
1364 IF (ASSOCIATED(admm_control)) THEN
1365 DEALLOCATE (admm_control)
1366 END IF
1367 END SUBROUTINE admm_control_release
1368
1369! **************************************************************************************************
1370!> \brief ...
1371!> \param expot_control ...
1372! **************************************************************************************************
1373 SUBROUTINE expot_control_create(expot_control)
1374 TYPE(expot_control_type), POINTER :: expot_control
1375
1376 cpassert(.NOT. ASSOCIATED(expot_control))
1377 ALLOCATE (expot_control)
1378 expot_control%read_from_cube = .false.
1379 expot_control%maxwell_solver = .false.
1380 expot_control%static = .true.
1381 expot_control%scaling_factor = 1.0_dp
1382
1383 END SUBROUTINE expot_control_create
1384
1385! **************************************************************************************************
1386!> \brief ...
1387!> \param expot_control ...
1388! **************************************************************************************************
1389 SUBROUTINE expot_control_release(expot_control)
1390 TYPE(expot_control_type), POINTER :: expot_control
1391
1392 IF (ASSOCIATED(expot_control)) THEN
1393 DEALLOCATE (expot_control)
1394 END IF
1395
1396 END SUBROUTINE expot_control_release
1397
1398! **************************************************************************************************
1399!> \brief ...
1400!> \param maxwell_control ...
1401! **************************************************************************************************
1402 SUBROUTINE maxwell_control_create(maxwell_control)
1403 TYPE(maxwell_control_type), POINTER :: maxwell_control
1404
1405 cpassert(.NOT. ASSOCIATED(maxwell_control))
1406 ALLOCATE (maxwell_control)
1407
1408 END SUBROUTINE maxwell_control_create
1409
1410! **************************************************************************************************
1411!> \brief ...
1412!> \param maxwell_control ...
1413! **************************************************************************************************
1414 SUBROUTINE maxwell_control_release(maxwell_control)
1415 TYPE(maxwell_control_type), POINTER :: maxwell_control
1416
1417 IF (ASSOCIATED(maxwell_control)) THEN
1418 DEALLOCATE (maxwell_control)
1419 END IF
1420
1421 END SUBROUTINE maxwell_control_release
1422
1423END 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:1180
cp_control_types::admm_control_release
subroutine, public admm_control_release(admm_control)
...
Definition cp_control_types.F:1362
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:968
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1374
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1403
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:901
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1350
cp_control_types::dft_control_release
subroutine, public dft_control_release(dft_control)
...
Definition cp_control_types.F:1005
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:1163
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:509
input_constants::tblite_guess_sad
integer, parameter, public tblite_guess_sad
Definition input_constants.F:1392
input_constants::tblite_solver_gvd
integer, parameter, public tblite_solver_gvd
Definition input_constants.F:1397
input_constants::tblite_mixer_damping_default
real(kind=dp), parameter, public tblite_mixer_damping_default
Definition input_constants.F:1385
input_constants::tblite_cli_solution_state_gsolv
integer, parameter, public tblite_cli_solution_state_gsolv
Definition input_constants.F:1412
input_constants::tblite_mixer_iterations_default
integer, parameter, public tblite_mixer_iterations_default
Definition input_constants.F:1383
input_constants::tblite_mixer_max_weight_default
real(kind=dp), parameter, public tblite_mixer_max_weight_default
Definition input_constants.F:1385
input_constants::tblite_cli_born_kernel_auto
integer, parameter, public tblite_cli_born_kernel_auto
Definition input_constants.F:1408
input_constants::tblite_mixer_omega0_default
real(kind=dp), parameter, public tblite_mixer_omega0_default
Definition input_constants.F:1385
input_constants::tblite_scc_mixer_auto
integer, parameter, public tblite_scc_mixer_auto
Definition input_constants.F:1377
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:976
input_constants::rtp_bse_ham_g0w0
integer, parameter, public rtp_bse_ham_g0w0
Definition input_constants.F:979
input_constants::tblite_guess_ceh
integer, parameter, public tblite_guess_ceh
Definition input_constants.F:1392
input_constants::tblite_mixer_weight_factor_default
real(kind=dp), parameter, public tblite_mixer_weight_factor_default
Definition input_constants.F:1385
input_constants::tblite_mixer_min_weight_default
real(kind=dp), parameter, public tblite_mixer_min_weight_default
Definition input_constants.F:1385
input_constants::do_full_density
integer, parameter, public do_full_density
Definition input_constants.F:42
input_constants::tblite_cli_solvation_none
integer, parameter, public tblite_cli_solvation_none
Definition input_constants.F:1401
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24
pair_potential_types
Definition pair_potential_types.F:14
pair_potential_types::pair_potential_p_release
subroutine, public pair_potential_p_release(potparm)
Release Data-structure that constains potential parameters.
Definition pair_potential_types.F:1011
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_cdft_types::cdft_control_release
subroutine, public cdft_control_release(cdft_control)
release the cdft_control_type
Definition qs_cdft_types.F:433
qs_cdft_types::cdft_control_create
subroutine, public cdft_control_create(cdft_control)
create the cdft_control_type
Definition qs_cdft_types.F:353
smeagol_control_types
Input control types for NEGF/SMEAGOL transport calculations.
Definition smeagol_control_types.F:15
smeagol_control_types::smeagol_control_release
subroutine, public smeagol_control_release(smeagol_control)
release SMEAGOL control object
Definition smeagol_control_types.F:365
smeagol_control_types::smeagol_control_create
subroutine, public smeagol_control_create(smeagol_control)
allocate control options for SMEAGOL calculation
Definition smeagol_control_types.F:341
sto_ng
Definition sto_ng.F:13
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:455
cp_control_types::ddapc_restraint_type
Definition cp_control_types.F:426
cp_control_types::dft_control_type
Definition cp_control_types.F:744
cp_control_types::dftb_control_type
Definition cp_control_types.F:151
cp_control_types::efield_type
Definition cp_control_types.F:383
cp_control_types::expot_control_type
Definition cp_control_types.F:472
cp_control_types::gapw_control_type
Definition cp_control_types.F:358
cp_control_types::hairy_probes_type
Definition cp_control_types.F:48
cp_control_types::maxwell_control_type
Definition cp_control_types.F:482
cp_control_types::mulliken_restraint_type
Definition cp_control_types.F:416
cp_control_types::paep_control_type
Definition cp_control_types.F:604
cp_control_types::pcc_control_type
Definition cp_control_types.F:611
cp_control_types::proj_mo_type
Definition cp_control_types.F:72
cp_control_types::qs_control_type
Definition cp_control_types.F:493
cp_control_types::rixs_control_type
Definition cp_control_types.F:728
cp_control_types::rtp_control_type
Definition cp_control_types.F:94
cp_control_types::s2_restraint_type
Definition cp_control_types.F:441
cp_control_types::sccs_control_type
Definition cp_control_types.F:556
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:333
cp_control_types::smeared_type
Definition cp_control_types.F:596
cp_control_types::stda_control_type
Definition cp_control_types.F:580
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:621
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:115
eeq_input::eeq_solver_type
Definition eeq_input.F:27
pair_potential_types::pair_potential_p_type
Definition pair_potential_types.F:397
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:219
smeagol_control_types::smeagol_control_type
SMEAGOL-related input parameters.
Definition smeagol_control_types.F:44
xas_control::xas_control_type
A type that holds controlling information for a xas calculation.
Definition xas_control.F:40
xas_tdp_types::xas_tdp_control_type
Type containing control information for TDP XAS calculations.
Definition xas_tdp_types.F:102