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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, mtlr_initialization_unresolved, rtp_bse_ham_gw, rtp_method_tddft, &
18 tblite_cli_born_kernel_auto, tblite_cli_solution_state_gsolv, tblite_cli_solvation_none, &
19 tblite_guess_ceh, tblite_guess_sad, tblite_mixer_damping_default, &
20 tblite_mixer_iterations_default, tblite_mixer_max_weight_default, &
21 tblite_mixer_min_weight_default, tblite_mixer_omega0_default, &
22 tblite_mixer_weight_factor_default, tblite_scc_mixer_auto, tblite_solver_gvd, &
23 use_mom_ref_coac
24 USE kinds, ONLY: default_path_length,&
25 default_string_length,&
26 dp
27 USE pair_potential_types, ONLY: pair_potential_p_release,&
28 pair_potential_p_type
29 USE qs_cdft_types, ONLY: cdft_control_create,&
30 cdft_control_release,&
31 cdft_control_type
32 USE smeagol_control_types, ONLY: smeagol_control_create,&
33 smeagol_control_release,&
34 smeagol_control_type
35 USE xas_control, ONLY: xas_control_release,&
36 xas_control_type
37 USE xas_tdp_types, ONLY: xas_tdp_control_create,&
38 xas_tdp_control_release,&
39 xas_tdp_control_type
40#include "./base/base_uses.f90"
41
42 IMPLICIT NONE
43
44 PRIVATE
45
46!***************************************************************************************************
47!\brief Control parameters for hairy-probes DFT
48!***************************************************************************************************
49 TYPE hairy_probes_type
50 REAL(kind=dp) :: alpha = 0.0_dp ! solution probes parameter
51 REAL(kind=dp) :: mu = 0.0_dp ! chemical potenatial of electrons in reservoir
52 REAL(kind=dp) :: t = 0.0_dp ! temperature of electrons in reservoir
53 REAL(kind=dp) :: eps_hp = 0.0_dp ! tolerance for accuracy checks on occupation numbers
54 INTEGER :: natoms = 0, &
55 last_ao = 0, &
56 first_ao = 0
57 INTEGER, DIMENSION(:), POINTER :: atom_ids => null() ! atom ids to which the probes are attached
58 END TYPE hairy_probes_type
59
60! **************************************************************************************************
61! \brief Control parameters for pw grids
62! **************************************************************************************************
63 TYPE pw_grid_option
64 LOGICAL :: spherical = .false.
65 LOGICAL :: fullspace = .false.
66 INTEGER, DIMENSION(2) :: distribution_layout = 0
67 INTEGER :: blocked = 0
68 END TYPE pw_grid_option
69
70! **************************************************************************************************
71! \brief parameters for EMD/RTP calculations involving MO projections
72! **************************************************************************************************
73 TYPE proj_mo_type
74 INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
75 INTEGER :: ref_mo_spin = 1
76 INTEGER :: ref_nlumo = 0
77 LOGICAL :: sum_on_all_ref = .false.
78 INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
79 REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
80 INTEGER :: td_mo_spin = 1
81 LOGICAL :: sum_on_all_td = .false.
82 CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
83 LOGICAL :: propagate_ref = .false.
84 TYPE(cp_fm_type), DIMENSION(:), &
85 ALLOCATABLE :: mo_ref
86 END TYPE proj_mo_type
87
88 TYPE proj_mo_p_type
89 TYPE(proj_mo_type), POINTER :: proj_mo => null()
90 END TYPE proj_mo_p_type
91
92! **************************************************************************************************
93! \brief Control parameters for REAL_TIME_PROPAGATION calculations
94! **************************************************************************************************
95 TYPE rtp_control_type
96 LOGICAL :: converged = .false.
97 REAL(kind=dp) :: eps_ener = 0.0_dp
98 INTEGER :: max_iter = 0
99 INTEGER :: mat_exp = 0
100 INTEGER :: propagator = 0
101 LOGICAL :: fixed_ions = .false.
102 INTEGER :: rtp_method = rtp_method_tddft
103 INTEGER :: rtbse_ham = rtp_bse_ham_gw
104 INTEGER :: initial_wfn = 0
105 REAL(dp) :: eps_exp = 0.0_dp
106 LOGICAL :: initial_step = .false.
107 LOGICAL :: hfx_redistribute = .false.
108 INTEGER :: aspc_order = 0
109 INTEGER :: sc_check_start = 0
110 LOGICAL :: apply_wfn_mix_init_restart = .false.
111 LOGICAL :: apply_delta_pulse = .false.
112 LOGICAL :: apply_delta_pulse_mag = .false.
113 LOGICAL :: periodic = .false.
114 LOGICAL :: linear_scaling = .false.
115 LOGICAL :: write_restart = .false.
116 INTEGER :: mcweeny_max_iter = 0
117 INTEGER :: acc_ref = 0
118 REAL(dp) :: mcweeny_eps = 0.0_dp
119 INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
120 REAL(kind=dp) :: delta_pulse_scale = 0.0_dp
121 LOGICAL :: velocity_gauge = .false.
122 REAL(kind=dp), DIMENSION(3) :: field = 0.0_dp
123 REAL(kind=dp), DIMENSION(3) :: vec_pot = 0.0_dp
124 LOGICAL :: nl_gauge_transform = .false.
125 LOGICAL :: is_proj_mo = .false.
126 TYPE(proj_mo_p_type), DIMENSION(:), &
127 POINTER :: proj_mo_list => null()
128 ! Switch to turn on moments trace saving
129 LOGICAL :: save_local_moments = .false.
130 INTEGER :: moment_trace_ref_type = use_mom_ref_coac
131 REAL(dp), DIMENSION(:), POINTER :: moment_trace_user_ref_point => null()
132 REAL(dp) :: ft_damping = -1.0_dp
133 REAL(dp) :: ft_t0 = 0.0_dp
134 ! Index 1 : number of the element, Index 2 : coordinates
135 ! e.g. if xx and xz elements are to be printed
136 ! print_pol_elements(1,1) = 1
137 ! print_pol_elements(1,2) = 1
138 ! print_pol_elements(2,1) = 1
139 ! print_pol_elements(2,2) = 3
140 INTEGER, DIMENSION(:, :), POINTER :: print_pol_elements => null()
141 LOGICAL :: pade_requested = .false.
142 REAL(dp) :: pade_e_min = 0.0_dp
143 REAL(dp) :: pade_e_step = 0.02_dp
144 REAL(dp) :: pade_e_max = 100.0_dp
145 REAL(dp) :: pade_fit_e_min = 0.0_dp
146 REAL(dp) :: pade_fit_e_max = 300.0_dp
147 END TYPE rtp_control_type
148
149! **************************************************************************************************
150! \brief Control parameters for DFTB calculations
151! **************************************************************************************************
152 TYPE dftb_control_type
153 LOGICAL :: self_consistent = .false.
154 LOGICAL :: orthogonal_basis = .false.
155 LOGICAL :: dispersion = .false.
156 INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
157 INTEGER :: dispersion_type = 0
158 INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
159 INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
160 INTEGER :: tblite_mixer_solver = tblite_solver_gvd
161 LOGICAL :: dftb3_diagonal = .false.
162 LOGICAL :: hb_sr_damp = .false.
163 REAL(kind=dp) :: hb_sr_para = 0.0_dp
164 REAL(kind=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
165 REAL(kind=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
166 REAL(kind=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
167 REAL(kind=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
168 REAL(kind=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
169 REAL(kind=dp) :: eps_disp = 0.0_dp
170 REAL(kind=dp) :: epscn = 0.0_dp
171 REAL(kind=dp) :: exp_pre = 0.0_dp
172 REAL(kind=dp) :: scaling = 0.0_dp
173 REAL(kind=dp) :: rcdisp = 0.0_dp
174 REAL(kind=dp), DIMENSION(3) :: sd3 = 0.0_dp
175 REAL(kind=dp), DIMENSION(4) :: sd3bj = 0.0_dp
176 LOGICAL :: do_ewald = .false.
177 CHARACTER(LEN=default_path_length) :: sk_file_path = ""
178 CHARACTER(LEN=default_path_length) :: sk_file_list = ""
179 CHARACTER(LEN=default_string_length), &
180 DIMENSION(:, :), POINTER :: sk_pair_list => null()
181 CHARACTER(LEN=default_path_length) :: uff_force_field = ""
182 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
183 END TYPE dftb_control_type
184
185! **************************************************************************************************
186! \brief Control parameters for xTB calculations
187! **************************************************************************************************
188 TYPE xtb_reference_cli_guess_type
189 LOGICAL :: enabled = .false.
190 LOGICAL :: efield_active = .false.
191 LOGICAL :: grad = .false.
192 INTEGER :: method = tblite_guess_ceh
193 INTEGER :: solver = tblite_solver_gvd
194 REAL(kind=dp), DIMENSION(3) :: efield = 0.0_dp
195 REAL(kind=dp) :: electronic_temperature_guess = 0.0_dp
196 CHARACTER(LEN=default_path_length) :: input_file = ""
197 CHARACTER(LEN=default_path_length) :: json_file = ""
198 CHARACTER(LEN=default_string_length) :: input_format = "gen"
199 END TYPE xtb_reference_cli_guess_type
200
201 TYPE xtb_reference_cli_param_type
202 LOGICAL :: enabled = .false.
203 LOGICAL :: method_explicit = .false.
204 INTEGER :: method = 0
205 CHARACTER(LEN=default_path_length) :: input_file = ""
206 CHARACTER(LEN=default_path_length) :: output_file = ""
207 END TYPE xtb_reference_cli_param_type
208
209 TYPE xtb_reference_cli_fit_type
210 LOGICAL :: enabled = .false.
211 LOGICAL :: dry_run = .false.
212 CHARACTER(LEN=default_path_length) :: copy_file = ""
213 CHARACTER(LEN=default_path_length) :: input_file = ""
214 CHARACTER(LEN=default_path_length) :: param_file = ""
215 END TYPE xtb_reference_cli_fit_type
216
217 TYPE xtb_reference_cli_tagdiff_type
218 LOGICAL :: enabled = .false.
219 LOGICAL :: fit = .false.
220 CHARACTER(LEN=default_path_length) :: actual_file = ""
221 CHARACTER(LEN=default_path_length) :: reference_file = ""
222 END TYPE xtb_reference_cli_tagdiff_type
223
224 TYPE xtb_reference_cli_type
225 LOGICAL :: enabled = .false.
226 LOGICAL :: check_energy = .true.
227 LOGICAL :: check_forces = .true.
228 LOGICAL :: check_virial = .false.
229 LOGICAL :: keep_files = .false.
230 LOGICAL :: stop_on_error = .false.
231 LOGICAL :: efield_active = .false.
232 LOGICAL :: solvation_active = .false.
233 INTEGER :: guess = tblite_guess_sad
234 INTEGER :: solvation_born_kernel = tblite_cli_born_kernel_auto
235 INTEGER :: solvation_model = tblite_cli_solvation_none
236 INTEGER :: solvation_state = tblite_cli_solution_state_gsolv
237 REAL(kind=dp), DIMENSION(3) :: efield = 0.0_dp
238 REAL(kind=dp) :: electronic_temperature_guess = 0.0_dp
239 REAL(kind=dp) :: error_limit = 1.0e-8_dp
240 CHARACTER(LEN=default_path_length) :: program_name = "tblite"
241 CHARACTER(LEN=default_path_length) :: grad_file = ""
242 CHARACTER(LEN=default_path_length) :: json_file = ""
243 CHARACTER(LEN=default_path_length) :: post_processing = ""
244 CHARACTER(LEN=default_path_length) :: post_processing_output_file = ""
245 CHARACTER(LEN=default_path_length) :: restart_file = ""
246 CHARACTER(LEN=default_path_length) :: solvation_solvent = ""
247 CHARACTER(LEN=default_path_length) :: work_directory = "."
248 CHARACTER(LEN=default_path_length) :: prefix = "tblite-reference"
249 CHARACTER(LEN=default_string_length) :: input_format = "gen"
250 TYPE(xtb_reference_cli_guess_type) :: guess_cli
251 TYPE(xtb_reference_cli_param_type) :: param_cli
252 TYPE(xtb_reference_cli_fit_type) :: fit_cli
253 TYPE(xtb_reference_cli_tagdiff_type) :: tagdiff_cli
254 END TYPE xtb_reference_cli_type
255
256 TYPE xtb_control_type
257 !
258 INTEGER :: gfn_type = 1
259 !
260 LOGICAL :: do_ewald = .false.
261 LOGICAL :: do_tblite = .false.
262 LOGICAL :: tblite_mixer_damping_explicit = .false.
263 !
264 INTEGER :: sto_ng = 0
265 INTEGER :: h_sto_ng = 0
266 LOGICAL :: sto_flex = .false.
267 INTEGER :: tblite_method = 0
268 INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
269 INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
270 INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
271 INTEGER :: tblite_mixer_solver = tblite_solver_gvd
272 REAL(kind=dp) :: tblite_accuracy = 1.0_dp
273 REAL(kind=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
274 REAL(kind=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
275 REAL(kind=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
276 REAL(kind=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
277 REAL(kind=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
278 CHARACTER(LEN=default_path_length) :: tblite_param_file = ""
279 !
280 INTEGER :: vdw_type = -1
281 CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
282 CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
283 CHARACTER(LEN=default_path_length) :: spinpol_param_file_name = ""
284 !
285 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
286 REAL(kind=dp) :: epscn = 0.0_dp
287 REAL(kind=dp) :: rcdisp = 0.0_dp
288 REAL(kind=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
289 REAL(kind=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
290 !
291 REAL(kind=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
292 REAL(kind=dp) :: kg = 0.0_dp, kf = 0.0_dp
293 REAL(kind=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
294 REAL(kind=dp) :: ken = 0.0_dp
295 REAL(kind=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
296 REAL(kind=dp) :: ben = 0.0_dp
297 REAL(kind=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
298 REAL(kind=dp) :: enscale = 0.0_dp
299 !
300 LOGICAL :: xb_interaction = .false.
301 LOGICAL :: do_nonbonded = .false.
302 LOGICAL :: do_spinpol = .false.
303 LOGICAL :: coulomb_interaction = .false.
304 LOGICAL :: coulomb_lr = .false.
305 LOGICAL :: tb3_interaction = .false.
306 LOGICAL :: check_atomic_charges = .false.
307 LOGICAL :: var_dipole = .false.
308 !
309 REAL(kind=dp) :: xb_radius = 0.0_dp
310 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
311 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
312 !
313 CHARACTER(LEN=default_string_length), &
314 DIMENSION(:, :), POINTER :: kab_param => null()
315 INTEGER, DIMENSION(:, :), POINTER :: kab_types => null()
316 INTEGER :: kab_nval = 0
317 REAL(kind=dp), DIMENSION(:), POINTER :: kab_vals => null()
318 !
319 INTEGER, DIMENSION(:), POINTER :: spinpol_type => null()
320 REAL(kind=dp), DIMENSION(:, :), &
321 POINTER :: spinpol_vals => null()
322 !
323 TYPE(pair_potential_p_type), POINTER :: nonbonded => null()
324 REAL(kind=dp) :: eps_pair = 0.0_dp
325 REAL(kind=dp), DIMENSION(:, :), &
326 POINTER :: rcpair => null()
327 !
328 ! SRB terms
329 REAL(kind=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
330 REAL(kind=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
331 !
332 ! EN shift in EEQ (molecular=1 or crystaline=2)
333 INTEGER :: enshift_type = 1
334 TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
335 TYPE(xtb_reference_cli_type) :: reference_cli
336 END TYPE xtb_control_type
337
338! **************************************************************************************************
339! \brief Control parameters for semi empirical calculations
340! **************************************************************************************************
341 TYPE semi_empirical_control_type
342 LOGICAL :: orthogonal_basis = .false.
343 LOGICAL :: analytical_gradients = .false.
344 LOGICAL :: force_kdsod_ex = .false.
345 LOGICAL :: do_ewald = .false., do_ewald_r3 = .false., do_ewald_gks = .false.
346 INTEGER :: integral_screening = 0, periodic_type = 0
347 INTEGER :: max_multipole = 0
348 INTEGER :: ga_ncells = 0
349 REAL(kind=dp) :: delta = 0.0_dp
350 ! Dispersion pair potential
351 LOGICAL :: dispersion = .false.
352 REAL(kind=dp) :: rcdisp = 0.0_dp
353 REAL(kind=dp) :: epscn = 0.0_dp
354 REAL(kind=dp), DIMENSION(3) :: sd3 = 0.0_dp
355 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
356 ! Parameters controlling the evaluation of the integrals
357 REAL(kind=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
358 REAL(kind=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
359 REAL(kind=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
360 REAL(kind=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
361 END TYPE semi_empirical_control_type
362
363! **************************************************************************************************
364! \brief Control parameters for GAPW method within QUICKSTEP ***
365! **************************************************************************************************
366 TYPE gapw_control_type
367 INTEGER :: basis_1c = 0
368 REAL(kind=dp) :: eps_fit = 0.0_dp, &
369 eps_iso = 0.0_dp, &
370 eps_vrho0 = 0.0_dp, &
371 eps_svd = 0.0_dp, &
372 eps_cpc = 0.0_dp
373 INTEGER :: ladd_rho0 = 0, &
374 lmax_rho0 = 0, &
375 lmax_sphere = 0, &
376 quadrature = 0
377 LOGICAL :: accurate_xcint = .false.
378 INTEGER :: oweights = 0
379 REAL(kind=dp) :: aweights = 0.0_dp
380 REAL(kind=dp), DIMENSION(:), POINTER :: aw => null()
381 LOGICAL :: alpha0_hard_from_input = .false., &
382 force_paw = .false., &
383 non_paw_atoms = .false., &
384 nopaw_as_gpw = .false.
385 REAL(kind=dp) :: alpha0_hard = 0.0_dp
386 REAL(kind=dp) :: max_rad_local = 0.0_dp
387 END TYPE gapw_control_type
388
389! **************************************************************************************************
390! \brief parameters for calculations involving a time dependent electric field
391! **************************************************************************************************
392 TYPE efield_type
393 REAL(kind=dp) :: actual_time = 0.0_dp
394 REAL(kind=dp), DIMENSION(:), POINTER :: polarisation => null()
395 INTEGER :: envelop_id = 0
396 REAL(kind=dp), DIMENSION(:), POINTER :: envelop_r_vars => null()
397 INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => null()
398 REAL(kind=dp) :: strength = 0.0_dp
399 REAL(kind=dp) :: amplitude = 0.0_dp
400 REAL(kind=dp) :: phase_offset = 0.0_dp
401 REAL(kind=dp) :: wavelength = 0.0_dp
402 REAL(kind=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
403 END TYPE efield_type
404
405 TYPE efield_p_type
406 TYPE(efield_type), POINTER :: efield => null()
407 END TYPE efield_p_type
408
409! **************************************************************************************************
410! \brief parameters for calculations involving a time dependent electric field
411! **************************************************************************************************
412 TYPE period_efield_type
413 LOGICAL :: displacement_field = .false.
414 REAL(kind=dp), DIMENSION(3) :: polarisation = 0.0_dp
415 REAL(kind=dp), DIMENSION(3) :: d_filter = 0.0_dp
416 REAL(kind=dp) :: strength = 0.0_dp
417 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: strength_list
418 INTEGER :: start_frame = 0
419 INTEGER :: end_frame = -1
420 END TYPE period_efield_type
421
422! **************************************************************************************************
423! \brief some parameters useful for mulliken_restraints
424! **************************************************************************************************
425 TYPE mulliken_restraint_type
426 REAL(kind=dp) :: strength = 0.0_dp
427 REAL(kind=dp) :: TARGET = 0.0_dp
428 INTEGER :: natoms = 0
429 INTEGER, POINTER, DIMENSION(:) :: atoms => null()
430 END TYPE mulliken_restraint_type
431
432! **************************************************************************************************
433! \brief some parameters useful for ddapc_restraints
434! **************************************************************************************************
435 TYPE ddapc_restraint_type
436 INTEGER :: ref_count = 0
437 REAL(kind=dp) :: strength = 0.0_dp
438 REAL(kind=dp) :: TARGET = 0.0_dp
439 REAL(kind=dp) :: ddapc_order_p = 0.0_dp
440 INTEGER :: functional_form = 0
441 INTEGER :: natoms = 0
442 INTEGER, POINTER, DIMENSION(:) :: atoms => null()
443 REAL(kind=dp), POINTER, DIMENSION(:) :: coeff => null()
444 INTEGER :: density_type = 0
445 END TYPE ddapc_restraint_type
446
447! **************************************************************************************************
448! \brief some parameters useful for s2_restraints
449! **************************************************************************************************
450 TYPE s2_restraint_type
451 REAL(kind=dp) :: strength = 0.0_dp
452 REAL(kind=dp) :: TARGET = 0.0_dp
453 REAL(kind=dp) :: s2_order_p = 0.0_dp
454 INTEGER :: functional_form = 0
455 END TYPE s2_restraint_type
456
457! **************************************************************************************************
458! \brief some parameters useful for auxiliary density matrix method
459! **************************************************************************************************
460 TYPE admm_block_type
461 INTEGER, DIMENSION(:), ALLOCATABLE :: list
462 END TYPE admm_block_type
463
464 TYPE admm_control_type
465 REAL(kind=dp) :: eps_filter = 0.0_dp
466 INTEGER :: admm_type = 0
467 INTEGER :: purification_method = 0
468 INTEGER :: method = 0
469 LOGICAL :: charge_constrain = .false.
470 INTEGER :: scaling_model = 0
471 INTEGER :: aux_exch_func = 0
472 LOGICAL :: aux_exch_func_param = .false.
473 REAL(kind=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
474 TYPE(admm_block_type), DIMENSION(:), &
475 ALLOCATABLE :: blocks
476 END TYPE admm_control_type
477
478! **************************************************************************************************
479! \brief Parameters for external potential
480! **************************************************************************************************
481 TYPE expot_control_type
482 LOGICAL :: read_from_cube = .false.
483 LOGICAL :: maxwell_solver = .false.
484 LOGICAL :: static = .false.
485 REAL(kind=dp) :: scaling_factor = 0.0_dp
486 END TYPE expot_control_type
487
488! **************************************************************************************************
489! \brief Parameters useful for Maxwell equation evaluation of external potential
490! **************************************************************************************************
491 TYPE maxwell_control_type
492 LOGICAL :: log_test = .false.
493 INTEGER :: int_test = 0
494 REAL(kind=dp) :: real_test = 0.0_dp
495 END TYPE maxwell_control_type
496
497! **************************************************************************************************
498! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
499! eps_pgf_orb: Cutoff value for the interaction of the primitive
500! Gaussian-type functions (primitive basis functions).
501! **************************************************************************************************
502 TYPE qs_control_type
503 INTEGER :: method_id = 0
504 REAL(kind=dp) :: eps_core_charge = 0.0_dp, &
505 eps_kg_orb = 0.0_dp, &
506 eps_pgf_orb = 0.0_dp, &
507 eps_ppl = 0.0_dp, &
508 eps_ppnl = 0.0_dp, &
509 eps_rho_gspace = 0.0_dp, &
510 eps_rho_rspace = 0.0_dp, &
511 eps_filter_matrix = 0.0_dp, &
512 eps_gvg_rspace = 0.0_dp, &
513 progression_factor = 0.0_dp, &
514 relative_cutoff = 0.0_dp
515 LOGICAL :: do_almo_scf = .false.
516 LOGICAL :: do_ls_scf = .false.
517 LOGICAL :: do_kg = .false.
518 LOGICAL :: commensurate_mgrids = .false.
519 LOGICAL :: realspace_mgrids = .false.
520 LOGICAL :: gapw = .false., gapw_xc = .false., gpw = .false., pao = .false.
521 LOGICAL :: lrigpw = .false., rigpw = .false.
522 LOGICAL :: lri_optbas = .false.
523 LOGICAL :: ofgpw = .false.
524 LOGICAL :: dftb = .false.
525 LOGICAL :: xtb = .false.
526 LOGICAL :: semi_empirical = .false.
527 LOGICAL :: mulliken_restraint = .false.
528 LOGICAL :: ddapc_restraint = .false.
529 LOGICAL :: ddapc_restraint_is_spin = .false.
530 LOGICAL :: ddapc_explicit_potential = .false.
531 LOGICAL :: cdft = .false.
532 LOGICAL :: et_coupling_calc = .false.
533 LOGICAL :: s2_restraint = .false.
534 INTEGER :: do_ppl_method = 0
535 INTEGER :: wf_interpolation_method_nr = 0
536 INTEGER :: wf_extrapolation_order = 0
537 INTEGER :: periodicity = 0
538 REAL(kind=dp) :: pairlist_radius = 0.0_dp
539 REAL(kind=dp) :: cutoff = 0.0_dp
540 REAL(kind=dp), DIMENSION(:), POINTER :: e_cutoff => null()
541 TYPE(mulliken_restraint_type), &
542 POINTER :: mulliken_restraint_control => null()
543 TYPE(ddapc_restraint_type), &
544 DIMENSION(:), POINTER :: ddapc_restraint_control => null()
545 TYPE(cdft_control_type), POINTER :: cdft_control => null()
546 TYPE(s2_restraint_type), POINTER :: s2_restraint_control => null()
547 TYPE(dftb_control_type), POINTER :: dftb_control => null()
548 TYPE(xtb_control_type), POINTER :: xtb_control => null()
549 TYPE(semi_empirical_control_type), &
550 POINTER :: se_control => null()
551 TYPE(gapw_control_type), POINTER :: gapw_control => null()
552 TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
553 LOGICAL :: skip_load_balance_distributed = .false.
554 ! Types of subsystems for embedding
555 LOGICAL :: ref_embed_subsys = .false.
556 LOGICAL :: cluster_embed_subsys = .false.
557 LOGICAL :: high_level_embed_subsys = .false.
558 LOGICAL :: dfet_embedded = .false.
559 LOGICAL :: dmfet_embedded = .false.
560 END TYPE qs_control_type
561
562! **************************************************************************************************
563! \brief Control parameters for the SCCS models
564! **************************************************************************************************
565 TYPE sccs_control_type
566 LOGICAL :: sccs_activated = .false., &
567 saa_activated = .false.
568 INTEGER :: derivative_method = 0, &
569 max_iter = 0, &
570 method_id = 0
571 REAL(kind=dp) :: alpha_solvent = 0.0_dp, &
572 beta = 0.0_dp, &
573 beta_solvent = 0.0_dp, &
574 delta_rho = 0.0_dp, &
575 eps_sccs = 0.0_dp, &
576 eps_scf = 0.0_dp, &
577 epsilon_solvent = 0.0_dp, &
578 gamma_solvent = 0.0_dp, &
579 mixing = 0.0_dp, &
580 rho_zero = 0.0_dp, &
581 rho_max = 0.0_dp, &
582 rho_min = 0.0_dp, &
583 f0 = 0.0_dp, &
584 delta_eta = 0.0_dp, &
585 alpha_zeta = 0.0_dp, &
586 delta_zeta = 0.0_dp, &
587 r_solv = 0.0_dp
588 END TYPE sccs_control_type
589
590! **************************************************************************************************
591! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
592! \par ATTRIBUTES
593! \par NOTES
594! **************************************************************************************************
595 TYPE stda_control_type
596 LOGICAL :: do_ewald = .false.
597 LOGICAL :: do_exchange = .false.
598 REAL(kind=dp) :: hfx_fraction = 0.0_dp
599 REAL(kind=dp) :: eps_td_filter = 0.0_dp
600 REAL(kind=dp) :: mn_alpha = 0.0_dp
601 REAL(kind=dp) :: mn_beta = 0.0_dp
602 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
603 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
604 END TYPE stda_control_type
605
606! **************************************************************************************************
607! \brief Control parameters for smeared occupation
608! \par ATTRIBUTES
609! \par NOTES
610! **************************************************************************************************
611 TYPE smeared_type
612 REAL(kind=dp), DIMENSION(:), POINTER :: fermia => null()
613 REAL(kind=dp), DIMENSION(:, :), POINTER :: fermib => null()
614 END TYPE smeared_type
615
616! **************************************************************************************************
617! \brief Control parameters for the planar averaged Hartree potential
618! **************************************************************************************************
619 TYPE paep_control_type
620 INTEGER :: surf_normal = 0
621 END TYPE paep_control_type
622
623! **************************************************************************************************
624! \brief Control parameters for the planar counter charge density
625! **************************************************************************************************
626 TYPE pcc_control_type
627 INTEGER :: surf_normal = 0
628 REAL(kind=dp) :: dist_edge = 0.0_dp, &
629 gau_a = 0.0_dp, &
630 gau_c = 0.0_dp, &
631 charge = 0.0_dp
632 END TYPE pcc_control_type
633
634! **************************************************************************************************
635! \brief Control parameters for a Time-Dependent DFT calculation.
636! **************************************************************************************************
637 TYPE tddfpt2_control_type
638 !> compute TDDFPT excitation energies and oscillator strengths
639 LOGICAL :: enabled = .false.
640 !> number of excited states to converge
641 INTEGER :: nstates = 0
642 !> maximal number of iterations to be performed
643 INTEGER :: niters = 0
644 !> maximal number of Krylov space vectors
645 INTEGER :: nkvs = 0
646 !> number of unoccupied (virtual) molecular orbitals to consider
647 INTEGER :: nlumo = 0
648 !> minimal number of MPI processes to be used per excited state
649 INTEGER :: nprocs = 0
650 !> type of kernel function/approximation to use
651 INTEGER :: kernel = 0
652 !> type of spin excitations to compute
653 INTEGER :: spinflip = 0
654 !> for full kernel, do we have HFX/ADMM
655 LOGICAL :: do_hfx = .false.
656 LOGICAL :: do_admm = .false.
657 !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
658 LOGICAL :: do_hfxsr = .false.
659 LOGICAL :: hfxsr_re_int = .true.
660 INTEGER :: hfxsr_primbas = 0
661 LOGICAL :: do_hfxlr = .false.
662 REAL(kind=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
663 LOGICAL :: do_exck = .false.
664 !> options used in sTDA calculation (Kernel)
665 TYPE(stda_control_type) :: stda_control = stda_control_type()
666 !> algorithm to correct orbital energies
667 INTEGER :: oe_corr = 0
668 !> eigenvalue shifts
669 REAL(kind=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
670 !> active orbitals
671 INTEGER, DIMENSION(2) :: nactive = -1
672 !> target accuracy
673 REAL(kind=dp) :: conv = 0.0_dp
674 !> the smallest excitation amplitude to print
675 REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
676 !> threshold which controls when two wave functions considered to be orthogonal:
677 !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
678 REAL(kind=dp) :: orthogonal_eps = 0.0_dp
679 !> read guess wave functions from restart file if exists
680 LOGICAL :: is_restart = .false.
681 !> compute triplet excited states using spin-unpolarised molecular orbitals
682 LOGICAL :: rks_triplets = .false.
683 !> local resolution of identity for Coulomb contribution
684 LOGICAL :: do_lrigpw = .false.
685 !> smeared occupation
686 LOGICAL :: do_smearing = .false.
687 !> dynamical correlation
688 LOGICAL :: do_bse = .false.
689 LOGICAL :: do_bse_w_only = .false.
690 LOGICAL :: do_bse_gw_only = .false.
691 ! automatic generation of auxiliary basis for LRI-TDDFT
692 INTEGER :: auto_basis_p_lri_aux = 1
693 !> use symmetric definition of ADMM Kernel correction
694 LOGICAL :: admm_symm = .false.
695 !> Use/Ignore possible ADMM Kernel XC correction
696 LOGICAL :: admm_xc_correction = .false.
697 ! Compute exciton descriptors
698 LOGICAL :: do_exciton_descriptors = .false.
699 LOGICAL :: do_directional_exciton_descriptors = .false.
700 LOGICAL :: do_directional_exciton_crosscorrelation = .false.
701 !
702 ! DIPOLE_MOMENTS subsection
703 !
704 ! form of the dipole operator used to compute oscillator strengths
705 INTEGER :: dipole_form = 0
706 !> type of the reference point used for calculation of electrostatic dipole moments
707 INTEGER :: dipole_reference = 0
708 !> user-defined reference point
709 REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => null()
710 !
711 ! SOC subsection
712 LOGICAL :: do_soc = .false.
713 !
714 ! MGRID subsection
715 !
716 !> number of plain-wave grids
717 INTEGER :: mgrid_ngrids = 0
718 !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
719 LOGICAL :: mgrid_commensurate_mgrids = .false.
720 !> signals that MGRID section has been explicitly given. Other mgrid_* variables
721 !> are not initialised when it is equal to .FALSE. as in this case the default
722 !> set of plain-wave grids will be used
723 LOGICAL :: mgrid_is_explicit = .false.
724 !> same as qs_control%realspace_mgrids
725 LOGICAL :: mgrid_realspace_mgrids = .false.
726 !> do not perform load balancing
727 LOGICAL :: mgrid_skip_load_balance = .false.
728 !> cutoff value at the finest grid level
729 REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
730 !> cutoff at the next grid level will be smaller then the cutoff
731 !> at the current grid by this number of times
732 REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
733 !> cutoff that determines to which grid a particular Gaussian function will be mapped
734 REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
735 !> manually provided the list of cutoff values for each grid level
736 !> (when it is null(), the cutoff values will be assigned automatically)
737 REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => null()
738 !> Parameter for smeared occupation TDA
739 TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => null()
740 END TYPE tddfpt2_control_type
741
742! **************************************************************************************************
743!> \brief
744! **************************************************************************************************
745 TYPE rixs_control_type
746
747 LOGICAL :: enabled = .false.
748 INTEGER :: core_states = 0
749 INTEGER :: valence_states = 0
750
751 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
752 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => null()
753
754 END TYPE rixs_control_type
755
756! **************************************************************************************************
757! \brief Control parameters for a DFT calculation
758! \par History
759! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
760! **************************************************************************************************
761 TYPE dft_control_type
762 TYPE(admm_control_type), POINTER :: admm_control => null()
763 TYPE(period_efield_type), POINTER :: period_efield => null()
764 TYPE(qs_control_type), POINTER :: qs_control => null()
765 TYPE(rtp_control_type), POINTER :: rtp_control => null()
766 TYPE(sccs_control_type), POINTER :: sccs_control => null()
767 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
768 TYPE(rixs_control_type), POINTER :: rixs_control => null()
769 TYPE(xas_control_type), POINTER :: xas_control => null()
770 TYPE(expot_control_type), POINTER :: expot_control => null()
771 TYPE(maxwell_control_type), POINTER :: maxwell_control => null()
772 TYPE(smeagol_control_type), POINTER :: smeagol_control => null()
773 TYPE(paep_control_type), POINTER :: paep_control => null()
774 TYPE(pcc_control_type), POINTER :: pcc_control => null()
775 TYPE(efield_p_type), POINTER, &
776 DIMENSION(:) :: efield_fields => null()
777 TYPE(hairy_probes_type), POINTER, &
778 DIMENSION(:) :: probe => null()
779 INTEGER :: nspins = 0, &
780 charge = 0, &
781 multiplicity = 0, &
782 sic_method_id = 0, &
783 plus_u_method_id = 0, &
784 dir_surf_dip = 0, &
785 nimages = 1
786 INTEGER :: sic_list_id = 0
787 INTEGER :: auto_basis_ri_aux = 1, &
788 auto_basis_aux_fit = 1, &
789 auto_basis_lri_aux = 1, &
790 auto_basis_p_lri_aux = 1, &
791 auto_basis_ri_hxc = 1, &
792 auto_basis_ri_xas = 1, &
793 auto_basis_ri_hfx = 1, &
794 localize_each = 1, &
795 mtlr_ikind = 1, &
796 mtlr_initialization_mode = mtlr_initialization_unresolved, &
797 max_mtlr_iter = 10
798 REAL(kind=dp) :: eps_u_j_loop = 0.01_dp, &
799 relax_multiplicity = 0.0_dp, &
800 sic_scaling_a = 0.0_dp, &
801 sic_scaling_b = 0.0_dp, &
802 pos_dir_surf_dip = 0.0_dp, &
803 perturbation_strength = 0.0_dp, &
804 trq(2) = 0.0_dp, &
805 vhxc(2) = 0.0_dp
806 LOGICAL :: do_xas_calculation = .false., &
807 do_xas_tdp_calculation = .false., &
808 drho_by_collocation = .false., &
809 use_kinetic_energy_density = .false., &
810 restricted = .false., &
811 roks = .false., &
812 uks = .false., &
813 lsd = .false., &
814 dft_plus_u = .false., &
815 mtlr_u_j = .false., &
816 mtlr_reference_scf = .false., &
817 mtlr_reference_scf_explicit = .false., &
818 apply_efield = .false., &
819 apply_efield_field = .false., &
820 apply_vector_potential = .false., &
821 apply_period_efield = .false., &
822 apply_external_potential = .false., &
823 eval_external_potential = .false., &
824 do_admm = .false., &
825 do_admm_dm = .false., &
826 do_admm_mo = .false., &
827 smear = .false., &
828 low_spin_roks = .false., &
829 apply_external_density = .false., &
830 read_external_density = .false., &
831 apply_external_vxc = .false., &
832 read_external_vxc = .false., &
833 correct_surf_dip = .false., &
834 surf_dip_correct_switch = .false., &
835 switch_surf_dip = .false., &
836 correct_el_density_dip = .false., &
837 do_sccs = .false., &
838 apply_embed_pot = .false., &
839 apply_dmfet_pot = .false., &
840 hairy_probes = .false., &
841 do_paep = .false., &
842 do_pcc = .false., &
843 ! If true, then no other XC functionals are allowed
844 use_gauxc = .false., &
845 mtlr_dft_with_perturbation = .false.
846 END TYPE dft_control_type
847
848 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'cp_control_types'
849
850 ! Public data types
851
852 PUBLIC :: dft_control_type, &
853 qs_control_type, &
854 gapw_control_type, &
855 tddfpt2_control_type, &
856 rixs_control_type, &
857 proj_mo_type, &
858 efield_type, &
859 mulliken_restraint_type, &
860 ddapc_restraint_type, &
861 dftb_control_type, &
862 xtb_control_type, &
863 xtb_reference_cli_type, &
864 semi_empirical_control_type, &
865 s2_restraint_type, &
866 admm_control_type, &
867 maxwell_control_type, &
868 expot_control_type, &
869 rtp_control_type, &
870 sccs_control_type, &
871 stda_control_type, &
872 smeared_type, &
873 hairy_probes_type, &
874 paep_control_type, &
875 pcc_control_type
876
877 ! Public subroutines
878
879 PUBLIC :: dft_control_release, &
880 dft_control_create, &
881 admm_control_create, &
882 admm_control_release, &
883 maxwell_control_create, &
884 expot_control_create, &
885 ddapc_control_create, &
886 rixs_control_create, &
887 rixs_control_release
888
889CONTAINS
890
891! **************************************************************************************************
892!> \brief create the mulliken_restraint_type
893!> \param mulliken_restraint_control ...
894!> \par History
895!> 02.2005 created [Joost VandeVondele]
896! **************************************************************************************************
897 SUBROUTINE mulliken_control_create(mulliken_restraint_control)
898 TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
899
900 mulliken_restraint_control%strength = 0.1_dp
901 mulliken_restraint_control%target = 1.0_dp
902 mulliken_restraint_control%natoms = 0
903 NULLIFY (mulliken_restraint_control%atoms)
904 END SUBROUTINE mulliken_control_create
905
906! **************************************************************************************************
907!> \brief release the mulliken_restraint_type
908!> \param mulliken_restraint_control ...
909!> \par History
910!> 02.2005 created [Joost VandeVondele]
911! **************************************************************************************************
912 SUBROUTINE mulliken_control_release(mulliken_restraint_control)
913 TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
914
915 IF (ASSOCIATED(mulliken_restraint_control%atoms)) THEN
916 DEALLOCATE (mulliken_restraint_control%atoms)
917 END IF
918 mulliken_restraint_control%strength = 0.0_dp
919 mulliken_restraint_control%target = 0.0_dp
920 mulliken_restraint_control%natoms = 0
921 END SUBROUTINE mulliken_control_release
922
923! **************************************************************************************************
924!> \brief create the ddapc_restraint_type
925!> \param ddapc_restraint_control ...
926!> \par History
927!> 02.2006 created [Joost VandeVondele]
928! **************************************************************************************************
929 SUBROUTINE ddapc_control_create(ddapc_restraint_control)
930 TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
931
932 ddapc_restraint_control%density_type = do_full_density
933 ddapc_restraint_control%strength = 0.1_dp
934 ddapc_restraint_control%ddapc_order_p = 0.0_dp
935 ddapc_restraint_control%functional_form = -1
936 ddapc_restraint_control%target = 1.0_dp
937 ddapc_restraint_control%natoms = 0
938 NULLIFY (ddapc_restraint_control%atoms)
939 NULLIFY (ddapc_restraint_control%coeff)
940
941 END SUBROUTINE ddapc_control_create
942
943! **************************************************************************************************
944!> \brief release the ddapc_restraint_type
945!> \param ddapc_restraint_control ...
946!> \par History
947!> 02.2006 created [Joost VandeVondele]
948! **************************************************************************************************
949 SUBROUTINE ddapc_control_release(ddapc_restraint_control)
950 TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
951
952 IF (ASSOCIATED(ddapc_restraint_control%atoms)) THEN
953 DEALLOCATE (ddapc_restraint_control%atoms)
954 END IF
955 IF (ASSOCIATED(ddapc_restraint_control%coeff)) THEN
956 DEALLOCATE (ddapc_restraint_control%coeff)
957 END IF
958 ddapc_restraint_control%strength = 0.0_dp
959 ddapc_restraint_control%target = 0.0_dp
960 ddapc_restraint_control%natoms = 0
961 END SUBROUTINE ddapc_control_release
962
963! **************************************************************************************************
964!> \brief create the s2_restraint_type
965!> \param s2_restraint_control ...
966!> \par History
967!> 03.2006 created [Joost VandeVondele]
968! **************************************************************************************************
969 SUBROUTINE s2_control_create(s2_restraint_control)
970 TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
971
972 s2_restraint_control%strength = 0.1_dp
973 s2_restraint_control%s2_order_p = 0.0_dp
974 s2_restraint_control%functional_form = -1
975 s2_restraint_control%target = 1.0_dp
976 END SUBROUTINE s2_control_create
977
978! **************************************************************************************************
979!> \brief release the s2_restraint_type
980!> \param s2_restraint_control ...
981!> \par History
982!> 03.2006 created [Joost VandeVondele]
983! **************************************************************************************************
984 SUBROUTINE s2_control_release(s2_restraint_control)
985 TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
986
987 s2_restraint_control%strength = 0.0_dp
988 s2_restraint_control%target = 0.0_dp
989 END SUBROUTINE s2_control_release
990
991! **************************************************************************************************
992!> \brief allocates and perform a very basic initialization
993!> \param dft_control the object to create
994!> \par History
995!> 02.2003 created [fawzi]
996!> \author fawzi
997! **************************************************************************************************
998 SUBROUTINE dft_control_create(dft_control)
999 TYPE(dft_control_type), INTENT(OUT) :: dft_control
1000
1001 NULLIFY (dft_control%xas_control)
1002 NULLIFY (dft_control%qs_control)
1003 NULLIFY (dft_control%tddfpt2_control)
1004 NULLIFY (dft_control%rixs_control)
1005 NULLIFY (dft_control%efield_fields)
1006 NULLIFY (dft_control%period_efield)
1007 NULLIFY (dft_control%admm_control)
1008 NULLIFY (dft_control%expot_control)
1009 NULLIFY (dft_control%maxwell_control)
1010 NULLIFY (dft_control%smeagol_control)
1011 NULLIFY (dft_control%rtp_control)
1012 NULLIFY (dft_control%sccs_control)
1013 NULLIFY (dft_control%probe)
1014 NULLIFY (dft_control%paep_control)
1015 NULLIFY (dft_control%pcc_control)
1016 dft_control%do_sccs = .false.
1017 dft_control%apply_embed_pot = .false.
1018 dft_control%apply_dmfet_pot = .false.
1019 dft_control%hairy_probes = .false.
1020 dft_control%do_pcc = .false.
1021 dft_control%do_paep = .false.
1022 CALL qs_control_create(dft_control%qs_control)
1023 CALL tddfpt2_control_create(dft_control%tddfpt2_control)
1024 CALL rixs_control_create(dft_control%rixs_control)
1025 CALL smeagol_control_create(dft_control%smeagol_control)
1026 END SUBROUTINE dft_control_create
1027
1028! **************************************************************************************************
1029!> \brief ...
1030!> \param dft_control ...
1031!> \par History
1032!> 02.2003 created [fawzi]
1033!> \author fawzi
1034! **************************************************************************************************
1035 SUBROUTINE dft_control_release(dft_control)
1036 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1037
1038 INTEGER :: i
1039
1040 CALL qs_control_release(dft_control%qs_control)
1041 CALL tddfpt2_control_release(dft_control%tddfpt2_control)
1042 CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
1043 IF (ASSOCIATED(dft_control%xas_control)) THEN
1044 CALL xas_control_release(dft_control%xas_control)
1045 DEALLOCATE (dft_control%xas_control)
1046 END IF
1047 CALL admm_control_release(dft_control%admm_control)
1048 CALL expot_control_release(dft_control%expot_control)
1049 CALL maxwell_control_release(dft_control%maxwell_control)
1050 CALL smeagol_control_release(dft_control%smeagol_control)
1051 CALL efield_fields_release(dft_control%efield_fields)
1052 IF (ASSOCIATED(dft_control%probe)) THEN
1053 DO i = 1, SIZE(dft_control%probe)
1054 DEALLOCATE (dft_control%probe(i)%atom_ids)
1055 END DO
1056 DEALLOCATE (dft_control%probe)
1057 END IF
1058 IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
1059 IF (ASSOCIATED(dft_control%period_efield)) THEN
1060 DEALLOCATE (dft_control%period_efield)
1061 END IF
1062 IF (ASSOCIATED(dft_control%rtp_control)) THEN
1063 CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
1064 DEALLOCATE (dft_control%rtp_control)
1065 END IF
1066 IF (ASSOCIATED(dft_control%pcc_control)) DEALLOCATE (dft_control%pcc_control)
1067 IF (ASSOCIATED(dft_control%paep_control)) DEALLOCATE (dft_control%paep_control)
1068
1069 END SUBROUTINE dft_control_release
1070
1071! **************************************************************************************************
1072!> \brief ...
1073!> \param qs_control ...
1074! **************************************************************************************************
1075 SUBROUTINE qs_control_create(qs_control)
1076 TYPE(qs_control_type), POINTER :: qs_control
1077
1078 cpassert(.NOT. ASSOCIATED(qs_control))
1079 ALLOCATE (qs_control)
1080
1081 NULLIFY (qs_control%e_cutoff)
1082 NULLIFY (qs_control%gapw_control)
1083 NULLIFY (qs_control%mulliken_restraint_control)
1084 NULLIFY (qs_control%ddapc_restraint_control)
1085 NULLIFY (qs_control%s2_restraint_control)
1086 NULLIFY (qs_control%se_control)
1087 NULLIFY (qs_control%dftb_control)
1088 NULLIFY (qs_control%xtb_control)
1089 NULLIFY (qs_control%cdft_control)
1090 NULLIFY (qs_control%ddapc_restraint_control)
1091
1092 ALLOCATE (qs_control%mulliken_restraint_control)
1093 CALL mulliken_control_create(qs_control%mulliken_restraint_control)
1094 ALLOCATE (qs_control%s2_restraint_control)
1095 CALL s2_control_create(qs_control%s2_restraint_control)
1096 ALLOCATE (qs_control%gapw_control)
1097 CALL se_control_create(qs_control%se_control)
1098 CALL dftb_control_create(qs_control%dftb_control)
1099 CALL xtb_control_create(qs_control%xtb_control)
1100 ALLOCATE (qs_control%cdft_control)
1101 CALL cdft_control_create(qs_control%cdft_control)
1102 END SUBROUTINE qs_control_create
1103
1104! **************************************************************************************************
1105!> \brief ...
1106!> \param qs_control ...
1107! **************************************************************************************************
1108 SUBROUTINE qs_control_release(qs_control)
1109 TYPE(qs_control_type), POINTER :: qs_control
1110
1111 INTEGER :: i
1112
1113 IF (ASSOCIATED(qs_control)) THEN
1114 CALL mulliken_control_release(qs_control%mulliken_restraint_control)
1115 DEALLOCATE (qs_control%mulliken_restraint_control)
1116 CALL s2_control_release(qs_control%s2_restraint_control)
1117 DEALLOCATE (qs_control%s2_restraint_control)
1118 CALL se_control_release(qs_control%se_control)
1119 CALL dftb_control_release(qs_control%dftb_control)
1120 CALL xtb_control_release(qs_control%xtb_control)
1121 IF (ASSOCIATED(qs_control%cdft_control)) THEN
1122 CALL cdft_control_release(qs_control%cdft_control)
1123 DEALLOCATE (qs_control%cdft_control)
1124 END IF
1125
1126 IF (ASSOCIATED(qs_control%e_cutoff)) THEN
1127 DEALLOCATE (qs_control%e_cutoff)
1128 END IF
1129 IF (ASSOCIATED(qs_control%gapw_control)) THEN
1130 IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
1131 DEALLOCATE (qs_control%gapw_control%aw)
1132 END IF
1133 DEALLOCATE (qs_control%gapw_control)
1134 END IF
1135 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
1136 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
1137 CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
1138 END DO
1139 DEALLOCATE (qs_control%ddapc_restraint_control)
1140 END IF
1141 DEALLOCATE (qs_control)
1142 END IF
1143 END SUBROUTINE qs_control_release
1144
1145! **************************************************************************************************
1146!> \brief allocate control options for Time-Dependent Density Functional Theory calculation
1147!> \param tddfpt_control an object to create
1148!> \par History
1149!> * 05.2016 created [Sergey Chulkov]
1150! **************************************************************************************************
1151 SUBROUTINE tddfpt2_control_create(tddfpt_control)
1152 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1153
1154 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_create'
1155
1156 INTEGER :: handle
1157
1158 cpassert(.NOT. ASSOCIATED(tddfpt_control))
1159 CALL timeset(routinen, handle)
1160
1161 ALLOCATE (tddfpt_control)
1162 tddfpt_control%do_soc = .false.
1163
1164 CALL timestop(handle)
1165 END SUBROUTINE tddfpt2_control_create
1166
1167! **************************************************************************************************
1168!> \brief release memory allocated for TDDFT control options
1169!> \param tddfpt_control an object to release
1170!> \par History
1171!> * 05.2016 created [Sergey Chulkov]
1172! **************************************************************************************************
1173 SUBROUTINE tddfpt2_control_release(tddfpt_control)
1174 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1175
1176 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_release'
1177
1178 INTEGER :: handle
1179
1180 CALL timeset(routinen, handle)
1181
1182 IF (ASSOCIATED(tddfpt_control)) THEN
1183 DEALLOCATE (tddfpt_control)
1184 END IF
1185
1186 CALL timestop(handle)
1187 END SUBROUTINE tddfpt2_control_release
1188
1189! **************************************************************************************************
1190!> \brief Creates and initializes the rixs_control_type
1191!> \param rixs_control the type to initialize
1192! **************************************************************************************************
1193 SUBROUTINE rixs_control_create(rixs_control)
1194 TYPE(rixs_control_type), POINTER :: rixs_control
1195
1196 cpassert(.NOT. ASSOCIATED(rixs_control))
1197 ALLOCATE (rixs_control)
1198
1199 NULLIFY (rixs_control%tddfpt2_control)
1200 CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1201 NULLIFY (rixs_control%xas_tdp_control)
1202 CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1203
1204 END SUBROUTINE rixs_control_create
1205
1206! **************************************************************************************************
1207!> \brief Releases the rixs_control_type
1208!> \param rixs_control ...
1209! **************************************************************************************************
1210 SUBROUTINE rixs_control_release(rixs_control)
1211 TYPE(rixs_control_type), POINTER :: rixs_control
1212
1213 IF (ASSOCIATED(rixs_control)) THEN
1214 CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1215 CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1216
1217 DEALLOCATE (rixs_control)
1218 END IF
1219
1220 END SUBROUTINE rixs_control_release
1221
1222! **************************************************************************************************
1223!> \brief ...
1224!> \param proj_mo_list ...
1225! **************************************************************************************************
1226 SUBROUTINE proj_mo_list_release(proj_mo_list)
1227 TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1228
1229 INTEGER :: i, mo_ref_nbr
1230
1231 IF (ASSOCIATED(proj_mo_list)) THEN
1232 DO i = 1, SIZE(proj_mo_list)
1233 IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1234 IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) THEN
1235 DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1236 END IF
1237 IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1238 DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1239 CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1240 END DO
1241 DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1242 END IF
1243 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) THEN
1244 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1245 END IF
1246 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) THEN
1247 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1248 END IF
1249 DEALLOCATE (proj_mo_list(i)%proj_mo)
1250 END IF
1251 END DO
1252 DEALLOCATE (proj_mo_list)
1253 END IF
1254 END SUBROUTINE proj_mo_list_release
1255
1256! **************************************************************************************************
1257!> \brief ...
1258!> \param efield_fields ...
1259! **************************************************************************************************
1260 SUBROUTINE efield_fields_release(efield_fields)
1261 TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1262
1263 INTEGER :: i
1264
1265 IF (ASSOCIATED(efield_fields)) THEN
1266 DO i = 1, SIZE(efield_fields)
1267 IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1268 IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1269 DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1270 END IF
1271 IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1272 DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1273 END IF
1274 IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) THEN
1275 DEALLOCATE (efield_fields(i)%efield%polarisation)
1276 END IF
1277 DEALLOCATE (efield_fields(i)%efield)
1278 END IF
1279 END DO
1280 DEALLOCATE (efield_fields)
1281 END IF
1282 END SUBROUTINE efield_fields_release
1283
1284! **************************************************************************************************
1285!> \brief ...
1286!> \param dftb_control ...
1287! **************************************************************************************************
1288 SUBROUTINE dftb_control_create(dftb_control)
1289 TYPE(dftb_control_type), POINTER :: dftb_control
1290
1291 cpassert(.NOT. ASSOCIATED(dftb_control))
1292 ALLOCATE (dftb_control)
1293
1294 NULLIFY (dftb_control%sk_pair_list)
1295 END SUBROUTINE dftb_control_create
1296
1297! **************************************************************************************************
1298!> \brief ...
1299!> \param dftb_control ...
1300! **************************************************************************************************
1301 SUBROUTINE dftb_control_release(dftb_control)
1302 TYPE(dftb_control_type), POINTER :: dftb_control
1303
1304 IF (ASSOCIATED(dftb_control)) THEN
1305 IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1306 DEALLOCATE (dftb_control%sk_pair_list)
1307 END IF
1308 DEALLOCATE (dftb_control)
1309 END IF
1310 END SUBROUTINE dftb_control_release
1311
1312! **************************************************************************************************
1313!> \brief ...
1314!> \param xtb_control ...
1315! **************************************************************************************************
1316 SUBROUTINE xtb_control_create(xtb_control)
1317 TYPE(xtb_control_type), POINTER :: xtb_control
1318
1319 cpassert(.NOT. ASSOCIATED(xtb_control))
1320 ALLOCATE (xtb_control)
1321
1322 NULLIFY (xtb_control%kab_param)
1323 NULLIFY (xtb_control%kab_vals)
1324 NULLIFY (xtb_control%kab_types)
1325 NULLIFY (xtb_control%nonbonded)
1326 NULLIFY (xtb_control%rcpair)
1327 NULLIFY (xtb_control%spinpol_type)
1328 NULLIFY (xtb_control%spinpol_vals)
1329
1330 END SUBROUTINE xtb_control_create
1331
1332! **************************************************************************************************
1333!> \brief ...
1334!> \param xtb_control ...
1335! **************************************************************************************************
1336 SUBROUTINE xtb_control_release(xtb_control)
1337 TYPE(xtb_control_type), POINTER :: xtb_control
1338
1339 IF (ASSOCIATED(xtb_control)) THEN
1340 IF (ASSOCIATED(xtb_control%kab_param)) THEN
1341 DEALLOCATE (xtb_control%kab_param)
1342 END IF
1343 IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1344 DEALLOCATE (xtb_control%kab_vals)
1345 END IF
1346 IF (ASSOCIATED(xtb_control%kab_types)) THEN
1347 DEALLOCATE (xtb_control%kab_types)
1348 END IF
1349 IF (ASSOCIATED(xtb_control%rcpair)) THEN
1350 DEALLOCATE (xtb_control%rcpair)
1351 END IF
1352 IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1353 CALL pair_potential_p_release(xtb_control%nonbonded)
1354 END IF
1355 IF (ASSOCIATED(xtb_control%spinpol_type)) THEN
1356 DEALLOCATE (xtb_control%spinpol_type)
1357 END IF
1358 IF (ASSOCIATED(xtb_control%spinpol_vals)) THEN
1359 DEALLOCATE (xtb_control%spinpol_vals)
1360 END IF
1361 DEALLOCATE (xtb_control)
1362 END IF
1363 END SUBROUTINE xtb_control_release
1364
1365! **************************************************************************************************
1366!> \brief ...
1367!> \param se_control ...
1368! **************************************************************************************************
1369 SUBROUTINE se_control_create(se_control)
1370 TYPE(semi_empirical_control_type), POINTER :: se_control
1371
1372 cpassert(.NOT. ASSOCIATED(se_control))
1373 ALLOCATE (se_control)
1374 END SUBROUTINE se_control_create
1375
1376! **************************************************************************************************
1377!> \brief ...
1378!> \param se_control ...
1379! **************************************************************************************************
1380 SUBROUTINE se_control_release(se_control)
1381 TYPE(semi_empirical_control_type), POINTER :: se_control
1382
1383 IF (ASSOCIATED(se_control)) THEN
1384 DEALLOCATE (se_control)
1385 END IF
1386 END SUBROUTINE se_control_release
1387
1388! **************************************************************************************************
1389!> \brief ...
1390!> \param admm_control ...
1391! **************************************************************************************************
1392 SUBROUTINE admm_control_create(admm_control)
1393 TYPE(admm_control_type), POINTER :: admm_control
1394
1395 cpassert(.NOT. ASSOCIATED(admm_control))
1396 ALLOCATE (admm_control)
1397
1398 END SUBROUTINE admm_control_create
1399
1400! **************************************************************************************************
1401!> \brief ...
1402!> \param admm_control ...
1403! **************************************************************************************************
1404 SUBROUTINE admm_control_release(admm_control)
1405 TYPE(admm_control_type), POINTER :: admm_control
1406
1407 IF (ASSOCIATED(admm_control)) THEN
1408 DEALLOCATE (admm_control)
1409 END IF
1410 END SUBROUTINE admm_control_release
1411
1412! **************************************************************************************************
1413!> \brief ...
1414!> \param expot_control ...
1415! **************************************************************************************************
1416 SUBROUTINE expot_control_create(expot_control)
1417 TYPE(expot_control_type), POINTER :: expot_control
1418
1419 cpassert(.NOT. ASSOCIATED(expot_control))
1420 ALLOCATE (expot_control)
1421 expot_control%read_from_cube = .false.
1422 expot_control%maxwell_solver = .false.
1423 expot_control%static = .true.
1424 expot_control%scaling_factor = 1.0_dp
1425
1426 END SUBROUTINE expot_control_create
1427
1428! **************************************************************************************************
1429!> \brief ...
1430!> \param expot_control ...
1431! **************************************************************************************************
1432 SUBROUTINE expot_control_release(expot_control)
1433 TYPE(expot_control_type), POINTER :: expot_control
1434
1435 IF (ASSOCIATED(expot_control)) THEN
1436 DEALLOCATE (expot_control)
1437 END IF
1438
1439 END SUBROUTINE expot_control_release
1440
1441! **************************************************************************************************
1442!> \brief ...
1443!> \param maxwell_control ...
1444! **************************************************************************************************
1445 SUBROUTINE maxwell_control_create(maxwell_control)
1446 TYPE(maxwell_control_type), POINTER :: maxwell_control
1447
1448 cpassert(.NOT. ASSOCIATED(maxwell_control))
1449 ALLOCATE (maxwell_control)
1450
1451 END SUBROUTINE maxwell_control_create
1452
1453! **************************************************************************************************
1454!> \brief ...
1455!> \param maxwell_control ...
1456! **************************************************************************************************
1457 SUBROUTINE maxwell_control_release(maxwell_control)
1458 TYPE(maxwell_control_type), POINTER :: maxwell_control
1459
1460 IF (ASSOCIATED(maxwell_control)) THEN
1461 DEALLOCATE (maxwell_control)
1462 END IF
1463
1464 END SUBROUTINE maxwell_control_release
1465
1466END 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:1211
cp_control_types::admm_control_release
subroutine, public admm_control_release(admm_control)
...
Definition cp_control_types.F:1405
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:999
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1417
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1446
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:930
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1393
cp_control_types::dft_control_release
subroutine, public dft_control_release(dft_control)
...
Definition cp_control_types.F:1036
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:1194
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:520
input_constants::tblite_guess_sad
integer, parameter, public tblite_guess_sad
Definition input_constants.F:1435
input_constants::tblite_solver_gvd
integer, parameter, public tblite_solver_gvd
Definition input_constants.F:1440
input_constants::tblite_mixer_damping_default
real(kind=dp), parameter, public tblite_mixer_damping_default
Definition input_constants.F:1428
input_constants::tblite_cli_solution_state_gsolv
integer, parameter, public tblite_cli_solution_state_gsolv
Definition input_constants.F:1455
input_constants::tblite_mixer_iterations_default
integer, parameter, public tblite_mixer_iterations_default
Definition input_constants.F:1426
input_constants::tblite_mixer_max_weight_default
real(kind=dp), parameter, public tblite_mixer_max_weight_default
Definition input_constants.F:1428
input_constants::tblite_cli_born_kernel_auto
integer, parameter, public tblite_cli_born_kernel_auto
Definition input_constants.F:1451
input_constants::tblite_mixer_omega0_default
real(kind=dp), parameter, public tblite_mixer_omega0_default
Definition input_constants.F:1428
input_constants::tblite_scc_mixer_auto
integer, parameter, public tblite_scc_mixer_auto
Definition input_constants.F:1420
input_constants::rtp_bse_ham_gw
integer, parameter, public rtp_bse_ham_gw
Definition input_constants.F:1012
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:1008
input_constants::tblite_guess_ceh
integer, parameter, public tblite_guess_ceh
Definition input_constants.F:1435
input_constants::mtlr_initialization_unresolved
integer, parameter, public mtlr_initialization_unresolved
Definition input_constants.F:226
input_constants::tblite_mixer_weight_factor_default
real(kind=dp), parameter, public tblite_mixer_weight_factor_default
Definition input_constants.F:1428
input_constants::tblite_mixer_min_weight_default
real(kind=dp), parameter, public tblite_mixer_min_weight_default
Definition input_constants.F:1428
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:1444
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24
pair_potential_types
Definition pair_potential_types.F:14
pair_potential_types::pair_potential_p_release
subroutine, public pair_potential_p_release(potparm)
Release Data-structure that constains potential parameters.
Definition pair_potential_types.F:1019
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_cdft_types::cdft_control_release
subroutine, public cdft_control_release(cdft_control)
release the cdft_control_type
Definition qs_cdft_types.F:445
qs_cdft_types::cdft_control_create
subroutine, public cdft_control_create(cdft_control)
create the cdft_control_type
Definition qs_cdft_types.F:365
smeagol_control_types
Input control types for NEGF/SMEAGOL transport calculations.
Definition smeagol_control_types.F:15
smeagol_control_types::smeagol_control_release
subroutine, public smeagol_control_release(smeagol_control)
release SMEAGOL control object
Definition smeagol_control_types.F:365
smeagol_control_types::smeagol_control_create
subroutine, public smeagol_control_create(smeagol_control)
allocate control options for SMEAGOL calculation
Definition smeagol_control_types.F:341
sto_ng
Definition sto_ng.F:13
tblite_scc_mixer
CP2K-side tblite-compatible SCC Broyden mixer.
Definition tblite_scc_mixer.F:11
xas_control
Defines control structures, which contain the parameters and the settings for the calculations.
Definition xas_control.F:12
xas_control::xas_control_release
subroutine, public xas_control_release(xas_control)
...
Definition xas_control.F:294
xas_tdp_types
Define XAS TDP control type and associated create, release, etc subroutines, as well as XAS TDP envir...
Definition xas_tdp_types.F:13
xas_tdp_types::xas_tdp_control_release
subroutine, public xas_tdp_control_release(xas_tdp_control)
Releases the xas_tdp_control_type.
Definition xas_tdp_types.F:452
xas_tdp_types::xas_tdp_control_create
subroutine, public xas_tdp_control_create(xas_tdp_control)
Creates and initializes the xas_tdp_control_type.
Definition xas_tdp_types.F:386
cp_control_types::admm_control_type
Definition cp_control_types.F:464
cp_control_types::ddapc_restraint_type
Definition cp_control_types.F:435
cp_control_types::dft_control_type
Definition cp_control_types.F:761
cp_control_types::dftb_control_type
Definition cp_control_types.F:152
cp_control_types::efield_type
Definition cp_control_types.F:392
cp_control_types::expot_control_type
Definition cp_control_types.F:481
cp_control_types::gapw_control_type
Definition cp_control_types.F:366
cp_control_types::hairy_probes_type
Definition cp_control_types.F:49
cp_control_types::maxwell_control_type
Definition cp_control_types.F:491
cp_control_types::mulliken_restraint_type
Definition cp_control_types.F:425
cp_control_types::paep_control_type
Definition cp_control_types.F:619
cp_control_types::pcc_control_type
Definition cp_control_types.F:626
cp_control_types::proj_mo_type
Definition cp_control_types.F:73
cp_control_types::qs_control_type
Definition cp_control_types.F:502
cp_control_types::rixs_control_type
Definition cp_control_types.F:745
cp_control_types::rtp_control_type
Definition cp_control_types.F:95
cp_control_types::s2_restraint_type
Definition cp_control_types.F:450
cp_control_types::sccs_control_type
Definition cp_control_types.F:565
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:341
cp_control_types::smeared_type
Definition cp_control_types.F:611
cp_control_types::stda_control_type
Definition cp_control_types.F:595
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:637
cp_control_types::xtb_control_type
Definition cp_control_types.F:256
cp_control_types::xtb_reference_cli_type
Definition cp_control_types.F:224
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
eeq_input::eeq_solver_type
Definition eeq_input.F:27
pair_potential_types::pair_potential_p_type
Definition pair_potential_types.F:399
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:219
smeagol_control_types::smeagol_control_type
SMEAGOL-related input parameters.
Definition smeagol_control_types.F:44
xas_control::xas_control_type
A type that holds controlling information for a xas calculation.
Definition xas_control.F:40
xas_tdp_types::xas_tdp_control_type
Type containing control information for TDP XAS calculations.
Definition xas_tdp_types.F:102