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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 saa_activated = .false.
559 INTEGER :: derivative_method = 0, &
560 max_iter = 0, &
561 method_id = 0
562 REAL(kind=dp) :: alpha_solvent = 0.0_dp, &
563 beta = 0.0_dp, &
564 beta_solvent = 0.0_dp, &
565 delta_rho = 0.0_dp, &
566 eps_sccs = 0.0_dp, &
567 eps_scf = 0.0_dp, &
568 epsilon_solvent = 0.0_dp, &
569 gamma_solvent = 0.0_dp, &
570 mixing = 0.0_dp, &
571 rho_zero = 0.0_dp, &
572 rho_max = 0.0_dp, &
573 rho_min = 0.0_dp, &
574 f0 = 0.0_dp, &
575 delta_eta = 0.0_dp, &
576 alpha_zeta = 0.0_dp, &
577 delta_zeta = 0.0_dp, &
578 r_solv = 0.0_dp
579 END TYPE sccs_control_type
580
581! **************************************************************************************************
582! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
583! \par ATTRIBUTES
584! \par NOTES
585! **************************************************************************************************
586 TYPE stda_control_type
587 LOGICAL :: do_ewald = .false.
588 LOGICAL :: do_exchange = .false.
589 REAL(kind=dp) :: hfx_fraction = 0.0_dp
590 REAL(kind=dp) :: eps_td_filter = 0.0_dp
591 REAL(kind=dp) :: mn_alpha = 0.0_dp
592 REAL(kind=dp) :: mn_beta = 0.0_dp
593 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
594 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
595 END TYPE stda_control_type
596
597! **************************************************************************************************
598! \brief Control parameters for smeared occupation
599! \par ATTRIBUTES
600! \par NOTES
601! **************************************************************************************************
602 TYPE smeared_type
603 REAL(kind=dp), DIMENSION(:), POINTER :: fermia => null()
604 REAL(kind=dp), DIMENSION(:, :), POINTER :: fermib => null()
605 END TYPE smeared_type
606
607! **************************************************************************************************
608! \brief Control parameters for the planar averaged Hartree potential
609! **************************************************************************************************
610 TYPE paep_control_type
611 INTEGER :: surf_normal = 0
612 END TYPE paep_control_type
613
614! **************************************************************************************************
615! \brief Control parameters for the planar counter charge density
616! **************************************************************************************************
617 TYPE pcc_control_type
618 INTEGER :: surf_normal = 0
619 REAL(kind=dp) :: dist_edge = 0.0_dp, &
620 gau_a = 0.0_dp, &
621 gau_c = 0.0_dp, &
622 charge = 0.0_dp
623 END TYPE pcc_control_type
624
625! **************************************************************************************************
626! \brief Control parameters for a Time-Dependent DFT calculation.
627! **************************************************************************************************
628 TYPE tddfpt2_control_type
629 !> compute TDDFPT excitation energies and oscillator strengths
630 LOGICAL :: enabled = .false.
631 !> number of excited states to converge
632 INTEGER :: nstates = 0
633 !> maximal number of iterations to be performed
634 INTEGER :: niters = 0
635 !> maximal number of Krylov space vectors
636 INTEGER :: nkvs = 0
637 !> number of unoccupied (virtual) molecular orbitals to consider
638 INTEGER :: nlumo = 0
639 !> minimal number of MPI processes to be used per excited state
640 INTEGER :: nprocs = 0
641 !> type of kernel function/approximation to use
642 INTEGER :: kernel = 0
643 !> type of spin excitations to compute
644 INTEGER :: spinflip = 0
645 !> for full kernel, do we have HFX/ADMM
646 LOGICAL :: do_hfx = .false.
647 LOGICAL :: do_admm = .false.
648 !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
649 LOGICAL :: do_hfxsr = .false.
650 LOGICAL :: hfxsr_re_int = .true.
651 INTEGER :: hfxsr_primbas = 0
652 LOGICAL :: do_hfxlr = .false.
653 REAL(kind=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
654 LOGICAL :: do_exck = .false.
655 !> options used in sTDA calculation (Kernel)
656 TYPE(stda_control_type) :: stda_control = stda_control_type()
657 !> algorithm to correct orbital energies
658 INTEGER :: oe_corr = 0
659 !> eigenvalue shifts
660 REAL(kind=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
661 !> active orbitals
662 INTEGER, DIMENSION(2) :: nactive = -1
663 !> target accuracy
664 REAL(kind=dp) :: conv = 0.0_dp
665 !> the smallest excitation amplitude to print
666 REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
667 !> threshold which controls when two wave functions considered to be orthogonal:
668 !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
669 REAL(kind=dp) :: orthogonal_eps = 0.0_dp
670 !> read guess wave functions from restart file if exists
671 LOGICAL :: is_restart = .false.
672 !> compute triplet excited states using spin-unpolarised molecular orbitals
673 LOGICAL :: rks_triplets = .false.
674 !> local resolution of identity for Coulomb contribution
675 LOGICAL :: do_lrigpw = .false.
676 !> smeared occupation
677 LOGICAL :: do_smearing = .false.
678 !> dynamical correlation
679 LOGICAL :: do_bse = .false.
680 LOGICAL :: do_bse_w_only = .false.
681 LOGICAL :: do_bse_gw_only = .false.
682 ! automatic generation of auxiliary basis for LRI-TDDFT
683 INTEGER :: auto_basis_p_lri_aux = 1
684 !> use symmetric definition of ADMM Kernel correction
685 LOGICAL :: admm_symm = .false.
686 !> Use/Ignore possible ADMM Kernel XC correction
687 LOGICAL :: admm_xc_correction = .false.
688 ! Compute exciton descriptors
689 LOGICAL :: do_exciton_descriptors = .false.
690 LOGICAL :: do_directional_exciton_descriptors = .false.
691 !
692 ! DIPOLE_MOMENTS subsection
693 !
694 ! form of the dipole operator used to compute oscillator strengths
695 INTEGER :: dipole_form = 0
696 !> type of the reference point used for calculation of electrostatic dipole moments
697 INTEGER :: dipole_reference = 0
698 !> user-defined reference point
699 REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => null()
700 !
701 ! SOC subsection
702 LOGICAL :: do_soc = .false.
703 !
704 ! MGRID subsection
705 !
706 !> number of plain-wave grids
707 INTEGER :: mgrid_ngrids = 0
708 !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
709 LOGICAL :: mgrid_commensurate_mgrids = .false.
710 !> signals that MGRID section has been explicitly given. Other mgrid_* variables
711 !> are not initialised when it is equal to .FALSE. as in this case the default
712 !> set of plain-wave grids will be used
713 LOGICAL :: mgrid_is_explicit = .false.
714 !> same as qs_control%realspace_mgrids
715 LOGICAL :: mgrid_realspace_mgrids = .false.
716 !> do not perform load balancing
717 LOGICAL :: mgrid_skip_load_balance = .false.
718 !> cutoff value at the finest grid level
719 REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
720 !> cutoff at the next grid level will be smaller then the cutoff
721 !> at the current grid by this number of times
722 REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
723 !> cutoff that determines to which grid a particular Gaussian function will be mapped
724 REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
725 !> manually provided the list of cutoff values for each grid level
726 !> (when it is null(), the cutoff values will be assigned automatically)
727 REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => null()
728 !> Parameter for smeared occupation TDA
729 TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => null()
730 END TYPE tddfpt2_control_type
731
732! **************************************************************************************************
733!> \brief
734! **************************************************************************************************
735 TYPE rixs_control_type
736
737 LOGICAL :: enabled = .false.
738 INTEGER :: core_states = 0
739 INTEGER :: valence_states = 0
740
741 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
742 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => null()
743
744 END TYPE rixs_control_type
745
746! **************************************************************************************************
747! \brief Control parameters for a DFT calculation
748! \par History
749! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
750! **************************************************************************************************
751 TYPE dft_control_type
752 TYPE(admm_control_type), POINTER :: admm_control => null()
753 TYPE(period_efield_type), POINTER :: period_efield => null()
754 TYPE(qs_control_type), POINTER :: qs_control => null()
755 TYPE(rtp_control_type), POINTER :: rtp_control => null()
756 TYPE(sccs_control_type), POINTER :: sccs_control => null()
757 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
758 TYPE(rixs_control_type), POINTER :: rixs_control => null()
759 TYPE(xas_control_type), POINTER :: xas_control => null()
760 TYPE(expot_control_type), POINTER :: expot_control => null()
761 TYPE(maxwell_control_type), POINTER :: maxwell_control => null()
762 TYPE(smeagol_control_type), POINTER :: smeagol_control => null()
763 TYPE(paep_control_type), POINTER :: paep_control => null()
764 TYPE(pcc_control_type), POINTER :: pcc_control => null()
765 TYPE(efield_p_type), POINTER, &
766 DIMENSION(:) :: efield_fields => null()
767 TYPE(hairy_probes_type), POINTER, &
768 DIMENSION(:) :: probe => null()
769 INTEGER :: nspins = 0, &
770 charge = 0, &
771 multiplicity = 0, &
772 sic_method_id = 0, &
773 plus_u_method_id = 0, &
774 dir_surf_dip = 0, &
775 nimages = 1
776 INTEGER :: sic_list_id = 0
777 INTEGER :: auto_basis_ri_aux = 1, &
778 auto_basis_aux_fit = 1, &
779 auto_basis_lri_aux = 1, &
780 auto_basis_p_lri_aux = 1, &
781 auto_basis_ri_hxc = 1, &
782 auto_basis_ri_xas = 1, &
783 auto_basis_ri_hfx = 1, &
784 localize_each = 1
785 REAL(kind=dp) :: relax_multiplicity = 0.0_dp, &
786 sic_scaling_a = 0.0_dp, &
787 sic_scaling_b = 0.0_dp, &
788 pos_dir_surf_dip = 0.0_dp
789 LOGICAL :: do_xas_calculation = .false., &
790 do_xas_tdp_calculation = .false., &
791 drho_by_collocation = .false., &
792 use_kinetic_energy_density = .false., &
793 restricted = .false., &
794 roks = .false., &
795 uks = .false., &
796 lsd = .false., &
797 dft_plus_u = .false., &
798 apply_efield = .false., &
799 apply_efield_field = .false., &
800 apply_vector_potential = .false., &
801 apply_period_efield = .false., &
802 apply_external_potential = .false., &
803 eval_external_potential = .false., &
804 do_admm = .false., &
805 do_admm_dm = .false., &
806 do_admm_mo = .false., &
807 smear = .false., &
808 low_spin_roks = .false., &
809 apply_external_density = .false., &
810 read_external_density = .false., &
811 apply_external_vxc = .false., &
812 read_external_vxc = .false., &
813 correct_surf_dip = .false., &
814 surf_dip_correct_switch = .false., &
815 switch_surf_dip = .false., &
816 correct_el_density_dip = .false., &
817 do_sccs = .false., &
818 apply_embed_pot = .false., &
819 apply_dmfet_pot = .false., &
820 hairy_probes = .false., &
821 do_paep = .false., &
822 do_pcc = .false., &
823 ! If true, then no other XC functionals are allowed
824 use_gauxc = .false.
825 END TYPE dft_control_type
826
827 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'cp_control_types'
828
829 ! Public data types
830
831 PUBLIC :: dft_control_type, &
832 qs_control_type, &
833 gapw_control_type, &
834 tddfpt2_control_type, &
835 rixs_control_type, &
836 proj_mo_type, &
837 efield_type, &
838 mulliken_restraint_type, &
839 ddapc_restraint_type, &
840 dftb_control_type, &
841 xtb_control_type, &
842 xtb_reference_cli_type, &
843 semi_empirical_control_type, &
844 s2_restraint_type, &
845 admm_control_type, &
846 maxwell_control_type, &
847 expot_control_type, &
848 rtp_control_type, &
849 sccs_control_type, &
850 stda_control_type, &
851 smeared_type, &
852 hairy_probes_type, &
853 paep_control_type, &
854 pcc_control_type
855
856 ! Public subroutines
857
858 PUBLIC :: dft_control_release, &
859 dft_control_create, &
860 admm_control_create, &
861 admm_control_release, &
862 maxwell_control_create, &
863 expot_control_create, &
864 ddapc_control_create, &
865 rixs_control_create, &
866 rixs_control_release
867
868CONTAINS
869
870! **************************************************************************************************
871!> \brief create the mulliken_restraint_type
872!> \param mulliken_restraint_control ...
873!> \par History
874!> 02.2005 created [Joost VandeVondele]
875! **************************************************************************************************
876 SUBROUTINE mulliken_control_create(mulliken_restraint_control)
877 TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
878
879 mulliken_restraint_control%strength = 0.1_dp
880 mulliken_restraint_control%target = 1.0_dp
881 mulliken_restraint_control%natoms = 0
882 NULLIFY (mulliken_restraint_control%atoms)
883 END SUBROUTINE mulliken_control_create
884
885! **************************************************************************************************
886!> \brief release the mulliken_restraint_type
887!> \param mulliken_restraint_control ...
888!> \par History
889!> 02.2005 created [Joost VandeVondele]
890! **************************************************************************************************
891 SUBROUTINE mulliken_control_release(mulliken_restraint_control)
892 TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
893
894 IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
895 DEALLOCATE (mulliken_restraint_control%atoms)
896 mulliken_restraint_control%strength = 0.0_dp
897 mulliken_restraint_control%target = 0.0_dp
898 mulliken_restraint_control%natoms = 0
899 END SUBROUTINE mulliken_control_release
900
901! **************************************************************************************************
902!> \brief create the ddapc_restraint_type
903!> \param ddapc_restraint_control ...
904!> \par History
905!> 02.2006 created [Joost VandeVondele]
906! **************************************************************************************************
907 SUBROUTINE ddapc_control_create(ddapc_restraint_control)
908 TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
909
910 ddapc_restraint_control%density_type = do_full_density
911 ddapc_restraint_control%strength = 0.1_dp
912 ddapc_restraint_control%ddapc_order_p = 0.0_dp
913 ddapc_restraint_control%functional_form = -1
914 ddapc_restraint_control%target = 1.0_dp
915 ddapc_restraint_control%natoms = 0
916 NULLIFY (ddapc_restraint_control%atoms)
917 NULLIFY (ddapc_restraint_control%coeff)
918
919 END SUBROUTINE ddapc_control_create
920
921! **************************************************************************************************
922!> \brief release the ddapc_restraint_type
923!> \param ddapc_restraint_control ...
924!> \par History
925!> 02.2006 created [Joost VandeVondele]
926! **************************************************************************************************
927 SUBROUTINE ddapc_control_release(ddapc_restraint_control)
928 TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
929
930 IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
931 DEALLOCATE (ddapc_restraint_control%atoms)
932 IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
933 DEALLOCATE (ddapc_restraint_control%coeff)
934 ddapc_restraint_control%strength = 0.0_dp
935 ddapc_restraint_control%target = 0.0_dp
936 ddapc_restraint_control%natoms = 0
937 END SUBROUTINE ddapc_control_release
938
939! **************************************************************************************************
940!> \brief create the s2_restraint_type
941!> \param s2_restraint_control ...
942!> \par History
943!> 03.2006 created [Joost VandeVondele]
944! **************************************************************************************************
945 SUBROUTINE s2_control_create(s2_restraint_control)
946 TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
947
948 s2_restraint_control%strength = 0.1_dp
949 s2_restraint_control%s2_order_p = 0.0_dp
950 s2_restraint_control%functional_form = -1
951 s2_restraint_control%target = 1.0_dp
952 END SUBROUTINE s2_control_create
953
954! **************************************************************************************************
955!> \brief release the s2_restraint_type
956!> \param s2_restraint_control ...
957!> \par History
958!> 03.2006 created [Joost VandeVondele]
959! **************************************************************************************************
960 SUBROUTINE s2_control_release(s2_restraint_control)
961 TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
962
963 s2_restraint_control%strength = 0.0_dp
964 s2_restraint_control%target = 0.0_dp
965 END SUBROUTINE s2_control_release
966
967! **************************************************************************************************
968!> \brief allocates and perform a very basic initialization
969!> \param dft_control the object to create
970!> \par History
971!> 02.2003 created [fawzi]
972!> \author fawzi
973! **************************************************************************************************
974 SUBROUTINE dft_control_create(dft_control)
975 TYPE(dft_control_type), INTENT(OUT) :: dft_control
976
977 NULLIFY (dft_control%xas_control)
978 NULLIFY (dft_control%qs_control)
979 NULLIFY (dft_control%tddfpt2_control)
980 NULLIFY (dft_control%rixs_control)
981 NULLIFY (dft_control%efield_fields)
982 NULLIFY (dft_control%period_efield)
983 NULLIFY (dft_control%admm_control)
984 NULLIFY (dft_control%expot_control)
985 NULLIFY (dft_control%maxwell_control)
986 NULLIFY (dft_control%smeagol_control)
987 NULLIFY (dft_control%rtp_control)
988 NULLIFY (dft_control%sccs_control)
989 NULLIFY (dft_control%probe)
990 NULLIFY (dft_control%paep_control)
991 NULLIFY (dft_control%pcc_control)
992 dft_control%do_sccs = .false.
993 dft_control%apply_embed_pot = .false.
994 dft_control%apply_dmfet_pot = .false.
995 dft_control%hairy_probes = .false.
996 dft_control%do_pcc = .false.
997 dft_control%do_paep = .false.
998 CALL qs_control_create(dft_control%qs_control)
999 CALL tddfpt2_control_create(dft_control%tddfpt2_control)
1000 CALL rixs_control_create(dft_control%rixs_control)
1001 CALL smeagol_control_create(dft_control%smeagol_control)
1002 END SUBROUTINE dft_control_create
1003
1004! **************************************************************************************************
1005!> \brief ...
1006!> \param dft_control ...
1007!> \par History
1008!> 02.2003 created [fawzi]
1009!> \author fawzi
1010! **************************************************************************************************
1011 SUBROUTINE dft_control_release(dft_control)
1012 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1013
1014 INTEGER :: i
1015
1016 CALL qs_control_release(dft_control%qs_control)
1017 CALL tddfpt2_control_release(dft_control%tddfpt2_control)
1018 CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
1019 IF (ASSOCIATED(dft_control%xas_control)) THEN
1020 CALL xas_control_release(dft_control%xas_control)
1021 DEALLOCATE (dft_control%xas_control)
1022 END IF
1023 CALL admm_control_release(dft_control%admm_control)
1024 CALL expot_control_release(dft_control%expot_control)
1025 CALL maxwell_control_release(dft_control%maxwell_control)
1026 CALL smeagol_control_release(dft_control%smeagol_control)
1027 CALL efield_fields_release(dft_control%efield_fields)
1028 IF (ASSOCIATED(dft_control%probe)) THEN
1029 DO i = 1, SIZE(dft_control%probe)
1030 DEALLOCATE (dft_control%probe(i)%atom_ids)
1031 END DO
1032 DEALLOCATE (dft_control%probe)
1033 END IF
1034 IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
1035 IF (ASSOCIATED(dft_control%period_efield)) THEN
1036 DEALLOCATE (dft_control%period_efield)
1037 END IF
1038 IF (ASSOCIATED(dft_control%rtp_control)) THEN
1039 CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
1040 DEALLOCATE (dft_control%rtp_control)
1041 END IF
1042 IF (ASSOCIATED(dft_control%pcc_control)) DEALLOCATE (dft_control%pcc_control)
1043 IF (ASSOCIATED(dft_control%paep_control)) DEALLOCATE (dft_control%paep_control)
1044
1045 END SUBROUTINE dft_control_release
1046
1047! **************************************************************************************************
1048!> \brief ...
1049!> \param qs_control ...
1050! **************************************************************************************************
1051 SUBROUTINE qs_control_create(qs_control)
1052 TYPE(qs_control_type), POINTER :: qs_control
1053
1054 cpassert(.NOT. ASSOCIATED(qs_control))
1055 ALLOCATE (qs_control)
1056
1057 NULLIFY (qs_control%e_cutoff)
1058 NULLIFY (qs_control%gapw_control)
1059 NULLIFY (qs_control%mulliken_restraint_control)
1060 NULLIFY (qs_control%ddapc_restraint_control)
1061 NULLIFY (qs_control%s2_restraint_control)
1062 NULLIFY (qs_control%se_control)
1063 NULLIFY (qs_control%dftb_control)
1064 NULLIFY (qs_control%xtb_control)
1065 NULLIFY (qs_control%cdft_control)
1066 NULLIFY (qs_control%ddapc_restraint_control)
1067
1068 ALLOCATE (qs_control%mulliken_restraint_control)
1069 CALL mulliken_control_create(qs_control%mulliken_restraint_control)
1070 ALLOCATE (qs_control%s2_restraint_control)
1071 CALL s2_control_create(qs_control%s2_restraint_control)
1072 ALLOCATE (qs_control%gapw_control)
1073 CALL se_control_create(qs_control%se_control)
1074 CALL dftb_control_create(qs_control%dftb_control)
1075 CALL xtb_control_create(qs_control%xtb_control)
1076 ALLOCATE (qs_control%cdft_control)
1077 CALL cdft_control_create(qs_control%cdft_control)
1078 END SUBROUTINE qs_control_create
1079
1080! **************************************************************************************************
1081!> \brief ...
1082!> \param qs_control ...
1083! **************************************************************************************************
1084 SUBROUTINE qs_control_release(qs_control)
1085 TYPE(qs_control_type), POINTER :: qs_control
1086
1087 INTEGER :: i
1088
1089 IF (ASSOCIATED(qs_control)) THEN
1090 CALL mulliken_control_release(qs_control%mulliken_restraint_control)
1091 DEALLOCATE (qs_control%mulliken_restraint_control)
1092 CALL s2_control_release(qs_control%s2_restraint_control)
1093 DEALLOCATE (qs_control%s2_restraint_control)
1094 CALL se_control_release(qs_control%se_control)
1095 CALL dftb_control_release(qs_control%dftb_control)
1096 CALL xtb_control_release(qs_control%xtb_control)
1097 IF (ASSOCIATED(qs_control%cdft_control)) THEN
1098 CALL cdft_control_release(qs_control%cdft_control)
1099 DEALLOCATE (qs_control%cdft_control)
1100 END IF
1101
1102 IF (ASSOCIATED(qs_control%e_cutoff)) THEN
1103 DEALLOCATE (qs_control%e_cutoff)
1104 END IF
1105 IF (ASSOCIATED(qs_control%gapw_control)) THEN
1106 IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
1107 DEALLOCATE (qs_control%gapw_control%aw)
1108 END IF
1109 DEALLOCATE (qs_control%gapw_control)
1110 END IF
1111 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
1112 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
1113 CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
1114 END DO
1115 DEALLOCATE (qs_control%ddapc_restraint_control)
1116 END IF
1117 DEALLOCATE (qs_control)
1118 END IF
1119 END SUBROUTINE qs_control_release
1120
1121! **************************************************************************************************
1122!> \brief allocate control options for Time-Dependent Density Functional Theory calculation
1123!> \param tddfpt_control an object to create
1124!> \par History
1125!> * 05.2016 created [Sergey Chulkov]
1126! **************************************************************************************************
1127 SUBROUTINE tddfpt2_control_create(tddfpt_control)
1128 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1129
1130 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_create'
1131
1132 INTEGER :: handle
1133
1134 cpassert(.NOT. ASSOCIATED(tddfpt_control))
1135 CALL timeset(routinen, handle)
1136
1137 ALLOCATE (tddfpt_control)
1138 tddfpt_control%do_soc = .false.
1139
1140 CALL timestop(handle)
1141 END SUBROUTINE tddfpt2_control_create
1142
1143! **************************************************************************************************
1144!> \brief release memory allocated for TDDFT control options
1145!> \param tddfpt_control an object to release
1146!> \par History
1147!> * 05.2016 created [Sergey Chulkov]
1148! **************************************************************************************************
1149 SUBROUTINE tddfpt2_control_release(tddfpt_control)
1150 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1151
1152 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_release'
1153
1154 INTEGER :: handle
1155
1156 CALL timeset(routinen, handle)
1157
1158 IF (ASSOCIATED(tddfpt_control)) THEN
1159 DEALLOCATE (tddfpt_control)
1160 END IF
1161
1162 CALL timestop(handle)
1163 END SUBROUTINE tddfpt2_control_release
1164
1165! **************************************************************************************************
1166!> \brief Creates and initializes the rixs_control_type
1167!> \param rixs_control the type to initialize
1168! **************************************************************************************************
1169 SUBROUTINE rixs_control_create(rixs_control)
1170 TYPE(rixs_control_type), POINTER :: rixs_control
1171
1172 cpassert(.NOT. ASSOCIATED(rixs_control))
1173 ALLOCATE (rixs_control)
1174
1175 NULLIFY (rixs_control%tddfpt2_control)
1176 CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1177 NULLIFY (rixs_control%xas_tdp_control)
1178 CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1179
1180 END SUBROUTINE rixs_control_create
1181
1182! **************************************************************************************************
1183!> \brief Releases the rixs_control_type
1184!> \param rixs_control ...
1185! **************************************************************************************************
1186 SUBROUTINE rixs_control_release(rixs_control)
1187 TYPE(rixs_control_type), POINTER :: rixs_control
1188
1189 IF (ASSOCIATED(rixs_control)) THEN
1190 CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1191 CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1192
1193 DEALLOCATE (rixs_control)
1194 END IF
1195
1196 END SUBROUTINE rixs_control_release
1197
1198! **************************************************************************************************
1199!> \brief ...
1200!> \param proj_mo_list ...
1201! **************************************************************************************************
1202 SUBROUTINE proj_mo_list_release(proj_mo_list)
1203 TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1204
1205 INTEGER :: i, mo_ref_nbr
1206
1207 IF (ASSOCIATED(proj_mo_list)) THEN
1208 DO i = 1, SIZE(proj_mo_list)
1209 IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1210 IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) &
1211 DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1212 IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1213 DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1214 CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1215 END DO
1216 DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1217 END IF
1218 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) &
1219 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1220 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) &
1221 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1222 DEALLOCATE (proj_mo_list(i)%proj_mo)
1223 END IF
1224 END DO
1225 DEALLOCATE (proj_mo_list)
1226 END IF
1227 END SUBROUTINE proj_mo_list_release
1228
1229! **************************************************************************************************
1230!> \brief ...
1231!> \param efield_fields ...
1232! **************************************************************************************************
1233 SUBROUTINE efield_fields_release(efield_fields)
1234 TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1235
1236 INTEGER :: i
1237
1238 IF (ASSOCIATED(efield_fields)) THEN
1239 DO i = 1, SIZE(efield_fields)
1240 IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1241 IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1242 DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1243 END IF
1244 IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1245 DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1246 END IF
1247 IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) &
1248 DEALLOCATE (efield_fields(i)%efield%polarisation)
1249 DEALLOCATE (efield_fields(i)%efield)
1250 END IF
1251 END DO
1252 DEALLOCATE (efield_fields)
1253 END IF
1254 END SUBROUTINE efield_fields_release
1255
1256! **************************************************************************************************
1257!> \brief ...
1258!> \param dftb_control ...
1259! **************************************************************************************************
1260 SUBROUTINE dftb_control_create(dftb_control)
1261 TYPE(dftb_control_type), POINTER :: dftb_control
1262
1263 cpassert(.NOT. ASSOCIATED(dftb_control))
1264 ALLOCATE (dftb_control)
1265
1266 NULLIFY (dftb_control%sk_pair_list)
1267 END SUBROUTINE dftb_control_create
1268
1269! **************************************************************************************************
1270!> \brief ...
1271!> \param dftb_control ...
1272! **************************************************************************************************
1273 SUBROUTINE dftb_control_release(dftb_control)
1274 TYPE(dftb_control_type), POINTER :: dftb_control
1275
1276 IF (ASSOCIATED(dftb_control)) THEN
1277 IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1278 DEALLOCATE (dftb_control%sk_pair_list)
1279 END IF
1280 DEALLOCATE (dftb_control)
1281 END IF
1282 END SUBROUTINE dftb_control_release
1283
1284! **************************************************************************************************
1285!> \brief ...
1286!> \param xtb_control ...
1287! **************************************************************************************************
1288 SUBROUTINE xtb_control_create(xtb_control)
1289 TYPE(xtb_control_type), POINTER :: xtb_control
1290
1291 cpassert(.NOT. ASSOCIATED(xtb_control))
1292 ALLOCATE (xtb_control)
1293
1294 NULLIFY (xtb_control%kab_param)
1295 NULLIFY (xtb_control%kab_vals)
1296 NULLIFY (xtb_control%kab_types)
1297 NULLIFY (xtb_control%nonbonded)
1298 NULLIFY (xtb_control%rcpair)
1299
1300 END SUBROUTINE xtb_control_create
1301
1302! **************************************************************************************************
1303!> \brief ...
1304!> \param xtb_control ...
1305! **************************************************************************************************
1306 SUBROUTINE xtb_control_release(xtb_control)
1307 TYPE(xtb_control_type), POINTER :: xtb_control
1308
1309 IF (ASSOCIATED(xtb_control)) THEN
1310 IF (ASSOCIATED(xtb_control%kab_param)) THEN
1311 DEALLOCATE (xtb_control%kab_param)
1312 END IF
1313 IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1314 DEALLOCATE (xtb_control%kab_vals)
1315 END IF
1316 IF (ASSOCIATED(xtb_control%kab_types)) THEN
1317 DEALLOCATE (xtb_control%kab_types)
1318 END IF
1319 IF (ASSOCIATED(xtb_control%rcpair)) THEN
1320 DEALLOCATE (xtb_control%rcpair)
1321 END IF
1322 IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1323 CALL pair_potential_p_release(xtb_control%nonbonded)
1324 END IF
1325 DEALLOCATE (xtb_control)
1326 END IF
1327 END SUBROUTINE xtb_control_release
1328
1329! **************************************************************************************************
1330!> \brief ...
1331!> \param se_control ...
1332! **************************************************************************************************
1333 SUBROUTINE se_control_create(se_control)
1334 TYPE(semi_empirical_control_type), POINTER :: se_control
1335
1336 cpassert(.NOT. ASSOCIATED(se_control))
1337 ALLOCATE (se_control)
1338 END SUBROUTINE se_control_create
1339
1340! **************************************************************************************************
1341!> \brief ...
1342!> \param se_control ...
1343! **************************************************************************************************
1344 SUBROUTINE se_control_release(se_control)
1345 TYPE(semi_empirical_control_type), POINTER :: se_control
1346
1347 IF (ASSOCIATED(se_control)) THEN
1348 DEALLOCATE (se_control)
1349 END IF
1350 END SUBROUTINE se_control_release
1351
1352! **************************************************************************************************
1353!> \brief ...
1354!> \param admm_control ...
1355! **************************************************************************************************
1356 SUBROUTINE admm_control_create(admm_control)
1357 TYPE(admm_control_type), POINTER :: admm_control
1358
1359 cpassert(.NOT. ASSOCIATED(admm_control))
1360 ALLOCATE (admm_control)
1361
1362 END SUBROUTINE admm_control_create
1363
1364! **************************************************************************************************
1365!> \brief ...
1366!> \param admm_control ...
1367! **************************************************************************************************
1368 SUBROUTINE admm_control_release(admm_control)
1369 TYPE(admm_control_type), POINTER :: admm_control
1370
1371 IF (ASSOCIATED(admm_control)) THEN
1372 DEALLOCATE (admm_control)
1373 END IF
1374 END SUBROUTINE admm_control_release
1375
1376! **************************************************************************************************
1377!> \brief ...
1378!> \param expot_control ...
1379! **************************************************************************************************
1380 SUBROUTINE expot_control_create(expot_control)
1381 TYPE(expot_control_type), POINTER :: expot_control
1382
1383 cpassert(.NOT. ASSOCIATED(expot_control))
1384 ALLOCATE (expot_control)
1385 expot_control%read_from_cube = .false.
1386 expot_control%maxwell_solver = .false.
1387 expot_control%static = .true.
1388 expot_control%scaling_factor = 1.0_dp
1389
1390 END SUBROUTINE expot_control_create
1391
1392! **************************************************************************************************
1393!> \brief ...
1394!> \param expot_control ...
1395! **************************************************************************************************
1396 SUBROUTINE expot_control_release(expot_control)
1397 TYPE(expot_control_type), POINTER :: expot_control
1398
1399 IF (ASSOCIATED(expot_control)) THEN
1400 DEALLOCATE (expot_control)
1401 END IF
1402
1403 END SUBROUTINE expot_control_release
1404
1405! **************************************************************************************************
1406!> \brief ...
1407!> \param maxwell_control ...
1408! **************************************************************************************************
1409 SUBROUTINE maxwell_control_create(maxwell_control)
1410 TYPE(maxwell_control_type), POINTER :: maxwell_control
1411
1412 cpassert(.NOT. ASSOCIATED(maxwell_control))
1413 ALLOCATE (maxwell_control)
1414
1415 END SUBROUTINE maxwell_control_create
1416
1417! **************************************************************************************************
1418!> \brief ...
1419!> \param maxwell_control ...
1420! **************************************************************************************************
1421 SUBROUTINE maxwell_control_release(maxwell_control)
1422 TYPE(maxwell_control_type), POINTER :: maxwell_control
1423
1424 IF (ASSOCIATED(maxwell_control)) THEN
1425 DEALLOCATE (maxwell_control)
1426 END IF
1427
1428 END SUBROUTINE maxwell_control_release
1429
1430END 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:1187
cp_control_types::admm_control_release
subroutine, public admm_control_release(admm_control)
...
Definition cp_control_types.F:1369
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:975
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1381
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1410
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:908
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1357
cp_control_types::dft_control_release
subroutine, public dft_control_release(dft_control)
...
Definition cp_control_types.F:1012
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:1170
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:510
input_constants::tblite_guess_sad
integer, parameter, public tblite_guess_sad
Definition input_constants.F:1400
input_constants::tblite_solver_gvd
integer, parameter, public tblite_solver_gvd
Definition input_constants.F:1405
input_constants::tblite_mixer_damping_default
real(kind=dp), parameter, public tblite_mixer_damping_default
Definition input_constants.F:1393
input_constants::tblite_cli_solution_state_gsolv
integer, parameter, public tblite_cli_solution_state_gsolv
Definition input_constants.F:1420
input_constants::tblite_mixer_iterations_default
integer, parameter, public tblite_mixer_iterations_default
Definition input_constants.F:1391
input_constants::tblite_mixer_max_weight_default
real(kind=dp), parameter, public tblite_mixer_max_weight_default
Definition input_constants.F:1393
input_constants::tblite_cli_born_kernel_auto
integer, parameter, public tblite_cli_born_kernel_auto
Definition input_constants.F:1416
input_constants::tblite_mixer_omega0_default
real(kind=dp), parameter, public tblite_mixer_omega0_default
Definition input_constants.F:1393
input_constants::tblite_scc_mixer_auto
integer, parameter, public tblite_scc_mixer_auto
Definition input_constants.F:1385
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:982
input_constants::rtp_bse_ham_g0w0
integer, parameter, public rtp_bse_ham_g0w0
Definition input_constants.F:985
input_constants::tblite_guess_ceh
integer, parameter, public tblite_guess_ceh
Definition input_constants.F:1400
input_constants::tblite_mixer_weight_factor_default
real(kind=dp), parameter, public tblite_mixer_weight_factor_default
Definition input_constants.F:1393
input_constants::tblite_mixer_min_weight_default
real(kind=dp), parameter, public tblite_mixer_min_weight_default
Definition input_constants.F:1393
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:1409
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:1015
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:751
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:610
cp_control_types::pcc_control_type
Definition cp_control_types.F:617
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:735
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:602
cp_control_types::stda_control_type
Definition cp_control_types.F:586
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:628
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: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