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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 for frozen-density embedding (FDE)
490! **************************************************************************************************
491 TYPE fde_control_type
492 LOGICAL :: freeze_and_thaw = .false.
493 INTEGER :: max_ft_iter = 50
494 REAL(kind=dp) :: eps_ft_density = 1.0e-5_dp
495 REAL(kind=dp) :: eps_ft_energy = 1.0e-6_dp
496 REAL(kind=dp) :: density_mixing = 1.0_dp
497 CHARACTER(LEN=default_path_length) :: command = "pymolcas"
498 CHARACTER(LEN=default_path_length) :: project = "sub"
499 CHARACTER(LEN=default_path_length) :: workdir = ""
500 CHARACTER(LEN=default_path_length) :: molcas_input_template = ""
501 CHARACTER(LEN=default_path_length) :: pot_file = "EMBPOT"
502 CHARACTER(LEN=default_path_length) :: grid_file = "EMBGRID"
503 CHARACTER(LEN=default_path_length) :: rho_file = "EMBRHOA"
504 CHARACTER(LEN=default_path_length) :: result_file = "EMBRES"
505 END TYPE fde_control_type
506
507! **************************************************************************************************
508! \brief Parameters useful for Maxwell equation evaluation of external potential
509! **************************************************************************************************
510 TYPE maxwell_control_type
511 LOGICAL :: log_test = .false.
512 INTEGER :: int_test = 0
513 REAL(kind=dp) :: real_test = 0.0_dp
514 END TYPE maxwell_control_type
515
516! **************************************************************************************************
517! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
518! eps_pgf_orb: Cutoff value for the interaction of the primitive
519! Gaussian-type functions (primitive basis functions).
520! **************************************************************************************************
521 TYPE qs_control_type
522 INTEGER :: method_id = 0
523 REAL(kind=dp) :: eps_core_charge = 0.0_dp, &
524 eps_kg_orb = 0.0_dp, &
525 eps_pgf_orb = 0.0_dp, &
526 eps_ppl = 0.0_dp, &
527 eps_ppnl = 0.0_dp, &
528 eps_rho_gspace = 0.0_dp, &
529 eps_rho_rspace = 0.0_dp, &
530 eps_filter_matrix = 0.0_dp, &
531 eps_gvg_rspace = 0.0_dp, &
532 progression_factor = 0.0_dp, &
533 relative_cutoff = 0.0_dp
534 LOGICAL :: do_almo_scf = .false.
535 LOGICAL :: do_ls_scf = .false.
536 LOGICAL :: do_kg = .false.
537 LOGICAL :: commensurate_mgrids = .false.
538 LOGICAL :: realspace_mgrids = .false.
539 LOGICAL :: gapw = .false., gapw_xc = .false., gpw = .false., pao = .false.
540 LOGICAL :: lrigpw = .false., rigpw = .false.
541 LOGICAL :: lri_optbas = .false.
542 LOGICAL :: ofgpw = .false.
543 LOGICAL :: dftb = .false.
544 LOGICAL :: xtb = .false.
545 LOGICAL :: semi_empirical = .false.
546 LOGICAL :: mulliken_restraint = .false.
547 LOGICAL :: ddapc_restraint = .false.
548 LOGICAL :: ddapc_restraint_is_spin = .false.
549 LOGICAL :: ddapc_explicit_potential = .false.
550 LOGICAL :: cdft = .false.
551 LOGICAL :: et_coupling_calc = .false.
552 LOGICAL :: s2_restraint = .false.
553 INTEGER :: do_ppl_method = 0
554 INTEGER :: wf_interpolation_method_nr = 0
555 INTEGER :: wf_extrapolation_order = 0
556 INTEGER :: periodicity = 0
557 REAL(kind=dp) :: pairlist_radius = 0.0_dp
558 REAL(kind=dp) :: cutoff = 0.0_dp
559 REAL(kind=dp), DIMENSION(:), POINTER :: e_cutoff => null()
560 TYPE(mulliken_restraint_type), &
561 POINTER :: mulliken_restraint_control => null()
562 TYPE(ddapc_restraint_type), &
563 DIMENSION(:), POINTER :: ddapc_restraint_control => null()
564 TYPE(cdft_control_type), POINTER :: cdft_control => null()
565 TYPE(s2_restraint_type), POINTER :: s2_restraint_control => null()
566 TYPE(dftb_control_type), POINTER :: dftb_control => null()
567 TYPE(xtb_control_type), POINTER :: xtb_control => null()
568 TYPE(semi_empirical_control_type), &
569 POINTER :: se_control => null()
570 TYPE(gapw_control_type), POINTER :: gapw_control => null()
571 TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
572 LOGICAL :: skip_load_balance_distributed = .false.
573 ! Types of subsystems for embedding
574 LOGICAL :: ref_embed_subsys = .false.
575 LOGICAL :: cluster_embed_subsys = .false.
576 LOGICAL :: high_level_embed_subsys = .false.
577 LOGICAL :: dfet_embedded = .false.
578 LOGICAL :: dmfet_embedded = .false.
579 END TYPE qs_control_type
580
581! **************************************************************************************************
582! \brief Control parameters for the SCCS models
583! **************************************************************************************************
584 TYPE sccs_control_type
585 LOGICAL :: sccs_activated = .false., &
586 saa_activated = .false., &
587 core_fill = .false., &
588 core_fill_printed = .false.
589 INTEGER :: derivative_method = 0, &
590 max_iter = 0, &
591 method_id = 0
592 REAL(kind=dp) :: alpha_solvent = 0.0_dp, &
593 beta = 0.0_dp, &
594 beta_solvent = 0.0_dp, &
595 delta_rho = 0.0_dp, &
596 eps_sccs = 0.0_dp, &
597 eps_scf = 0.0_dp, &
598 epsilon_solvent = 0.0_dp, &
599 gamma_solvent = 0.0_dp, &
600 mixing = 0.0_dp, &
601 rho_zero = 0.0_dp, &
602 rho_max = 0.0_dp, &
603 rho_min = 0.0_dp, &
604 f0 = 0.0_dp, &
605 delta_eta = 0.0_dp, &
606 alpha_zeta = 0.0_dp, &
607 delta_zeta = 0.0_dp, &
608 r_solv = 0.0_dp, &
609 core_fill_spread = 0.0_dp
610 ! Per-kind overrides of the core fill spread (kind label, spread in bohr)
611 CHARACTER(LEN=default_string_length), DIMENSION(:), &
612 ALLOCATABLE :: core_fill_kind_label
613 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: core_fill_kind_spread
614 END TYPE sccs_control_type
615
616! **************************************************************************************************
617! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
618! \par ATTRIBUTES
619! \par NOTES
620! **************************************************************************************************
621 TYPE stda_control_type
622 LOGICAL :: do_ewald = .false.
623 LOGICAL :: do_exchange = .false.
624 REAL(kind=dp) :: hfx_fraction = 0.0_dp
625 REAL(kind=dp) :: eps_td_filter = 0.0_dp
626 REAL(kind=dp) :: mn_alpha = 0.0_dp
627 REAL(kind=dp) :: mn_beta = 0.0_dp
628 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
629 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
630 END TYPE stda_control_type
631
632! **************************************************************************************************
633! \brief Control parameters for smeared occupation
634! \par ATTRIBUTES
635! \par NOTES
636! **************************************************************************************************
637 TYPE smeared_type
638 REAL(kind=dp), DIMENSION(:), POINTER :: fermia => null()
639 REAL(kind=dp), DIMENSION(:, :), POINTER :: fermib => null()
640 END TYPE smeared_type
641
642! **************************************************************************************************
643! \brief Control parameters for the planar averaged Hartree potential
644! **************************************************************************************************
645 TYPE paep_control_type
646 INTEGER :: surf_normal = 0
647 END TYPE paep_control_type
648
649! **************************************************************************************************
650! \brief Control parameters for the planar counter charge density
651! **************************************************************************************************
652 TYPE pcc_control_type
653 INTEGER :: surf_normal = 0
654 REAL(kind=dp) :: dist_edge = 0.0_dp, &
655 gau_a = 0.0_dp, &
656 gau_c = 0.0_dp, &
657 charge = 0.0_dp
658 END TYPE pcc_control_type
659
660! **************************************************************************************************
661! \brief Control parameters for a Time-Dependent DFT calculation.
662! **************************************************************************************************
663 TYPE tddfpt2_control_type
664 !> compute TDDFPT excitation energies and oscillator strengths
665 LOGICAL :: enabled = .false.
666 !> number of excited states to converge
667 INTEGER :: nstates = 0
668 !> maximal number of iterations to be performed
669 INTEGER :: niters = 0
670 !> maximal number of Krylov space vectors
671 INTEGER :: nkvs = 0
672 !> number of unoccupied (virtual) molecular orbitals to consider
673 INTEGER :: nlumo = 0
674 !> minimal number of MPI processes to be used per excited state
675 INTEGER :: nprocs = 0
676 !> type of kernel function/approximation to use
677 INTEGER :: kernel = 0
678 !> type of spin excitations to compute
679 INTEGER :: spinflip = 0
680 !> for full kernel, do we have HFX/ADMM
681 LOGICAL :: do_hfx = .false.
682 LOGICAL :: do_admm = .false.
683 !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
684 LOGICAL :: do_hfxsr = .false.
685 LOGICAL :: hfxsr_re_int = .true.
686 INTEGER :: hfxsr_primbas = 0
687 LOGICAL :: do_hfxlr = .false.
688 REAL(kind=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
689 LOGICAL :: do_exck = .false.
690 !> options used in sTDA calculation (Kernel)
691 TYPE(stda_control_type) :: stda_control = stda_control_type()
692 !> algorithm to correct orbital energies
693 INTEGER :: oe_corr = 0
694 !> eigenvalue shifts
695 REAL(kind=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
696 !> active orbitals
697 INTEGER, DIMENSION(2) :: nactive = -1
698 !> target accuracy
699 REAL(kind=dp) :: conv = 0.0_dp
700 !> the smallest excitation amplitude to print
701 REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
702 !> threshold which controls when two wave functions considered to be orthogonal:
703 !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
704 REAL(kind=dp) :: orthogonal_eps = 0.0_dp
705 !> read guess wave functions from restart file if exists
706 LOGICAL :: is_restart = .false.
707 !> compute triplet excited states using spin-unpolarised molecular orbitals
708 LOGICAL :: rks_triplets = .false.
709 !> local resolution of identity for Coulomb contribution
710 LOGICAL :: do_lrigpw = .false.
711 !> smeared occupation
712 LOGICAL :: do_smearing = .false.
713 !> dynamical correlation
714 LOGICAL :: do_bse = .false.
715 LOGICAL :: do_bse_w_only = .false.
716 LOGICAL :: do_bse_gw_only = .false.
717 ! automatic generation of auxiliary basis for LRI-TDDFT
718 INTEGER :: auto_basis_p_lri_aux = 1
719 !> use symmetric definition of ADMM Kernel correction
720 LOGICAL :: admm_symm = .false.
721 !> Use/Ignore possible ADMM Kernel XC correction
722 LOGICAL :: admm_xc_correction = .false.
723 ! Compute exciton descriptors
724 LOGICAL :: do_exciton_descriptors = .false.
725 LOGICAL :: do_directional_exciton_descriptors = .false.
726 LOGICAL :: do_directional_exciton_crosscorrelation = .false.
727 !
728 ! DIPOLE_MOMENTS subsection
729 !
730 ! form of the dipole operator used to compute oscillator strengths
731 INTEGER :: dipole_form = 0
732 !> type of the reference point used for calculation of electrostatic dipole moments
733 INTEGER :: dipole_reference = 0
734 !> user-defined reference point
735 REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => null()
736 !
737 ! SOC subsection
738 LOGICAL :: do_soc = .false.
739 !
740 ! MGRID subsection
741 !
742 !> number of plain-wave grids
743 INTEGER :: mgrid_ngrids = 0
744 !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
745 LOGICAL :: mgrid_commensurate_mgrids = .false.
746 !> signals that MGRID section has been explicitly given. Other mgrid_* variables
747 !> are not initialised when it is equal to .FALSE. as in this case the default
748 !> set of plain-wave grids will be used
749 LOGICAL :: mgrid_is_explicit = .false.
750 !> same as qs_control%realspace_mgrids
751 LOGICAL :: mgrid_realspace_mgrids = .false.
752 !> do not perform load balancing
753 LOGICAL :: mgrid_skip_load_balance = .false.
754 !> cutoff value at the finest grid level
755 REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
756 !> cutoff at the next grid level will be smaller then the cutoff
757 !> at the current grid by this number of times
758 REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
759 !> cutoff that determines to which grid a particular Gaussian function will be mapped
760 REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
761 !> manually provided the list of cutoff values for each grid level
762 !> (when it is null(), the cutoff values will be assigned automatically)
763 REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => null()
764 !> Parameter for smeared occupation TDA
765 TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => null()
766 END TYPE tddfpt2_control_type
767
768! **************************************************************************************************
769!> \brief
770! **************************************************************************************************
771 TYPE rixs_control_type
772
773 LOGICAL :: enabled = .false.
774 INTEGER :: core_states = 0
775 INTEGER :: valence_states = 0
776
777 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
778 TYPE(xas_tdp_control_type), POINTER :: xas_tdp_control => null()
779
780 END TYPE rixs_control_type
781
782! **************************************************************************************************
783! \brief Control parameters for a DFT calculation
784! \par History
785! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
786! **************************************************************************************************
787 TYPE dft_control_type
788 TYPE(admm_control_type), POINTER :: admm_control => null()
789 TYPE(period_efield_type), POINTER :: period_efield => null()
790 TYPE(qs_control_type), POINTER :: qs_control => null()
791 TYPE(rtp_control_type), POINTER :: rtp_control => null()
792 TYPE(sccs_control_type), POINTER :: sccs_control => null()
793 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
794 TYPE(rixs_control_type), POINTER :: rixs_control => null()
795 TYPE(xas_control_type), POINTER :: xas_control => null()
796 TYPE(expot_control_type), POINTER :: expot_control => null()
797 TYPE(maxwell_control_type), POINTER :: maxwell_control => null()
798 TYPE(smeagol_control_type), POINTER :: smeagol_control => null()
799 TYPE(paep_control_type), POINTER :: paep_control => null()
800 TYPE(pcc_control_type), POINTER :: pcc_control => null()
801 TYPE(fde_control_type), POINTER :: fde_control => null()
802 TYPE(efield_p_type), POINTER, &
803 DIMENSION(:) :: efield_fields => null()
804 TYPE(hairy_probes_type), POINTER, &
805 DIMENSION(:) :: probe => null()
806 INTEGER :: nspins = 0, &
807 charge = 0, &
808 multiplicity = 0, &
809 sic_method_id = 0, &
810 plus_u_method_id = 0, &
811 dir_surf_dip = 0, &
812 nimages = 1
813 INTEGER :: sic_list_id = 0
814 INTEGER :: auto_basis_ri_aux = 1, &
815 auto_basis_aux_fit = 1, &
816 auto_basis_lri_aux = 1, &
817 auto_basis_p_lri_aux = 1, &
818 auto_basis_ri_hxc = 1, &
819 auto_basis_ri_xas = 1, &
820 auto_basis_ri_hfx = 1, &
821 localize_each = 1, &
822 mtlr_ikind = 1, &
823 mtlr_initialization_mode = mtlr_initialization_unresolved, &
824 max_mtlr_iter = 10
825 REAL(kind=dp) :: eps_u_j_loop = 0.01_dp, &
826 relax_multiplicity = 0.0_dp, &
827 sic_scaling_a = 0.0_dp, &
828 sic_scaling_b = 0.0_dp, &
829 pos_dir_surf_dip = 0.0_dp, &
830 perturbation_strength = 0.0_dp, &
831 trq(2) = 0.0_dp, &
832 vhxc(2) = 0.0_dp
833 LOGICAL :: do_xas_calculation = .false., &
834 do_xas_tdp_calculation = .false., &
835 drho_by_collocation = .false., &
836 use_kinetic_energy_density = .false., &
837 restricted = .false., &
838 roks = .false., &
839 uks = .false., &
840 lsd = .false., &
841 dft_plus_u = .false., &
842 mtlr_u_j = .false., &
843 mtlr_reference_scf = .false., &
844 mtlr_reference_scf_explicit = .false., &
845 apply_efield = .false., &
846 apply_efield_field = .false., &
847 apply_vector_potential = .false., &
848 apply_period_efield = .false., &
849 apply_external_potential = .false., &
850 eval_external_potential = .false., &
851 do_admm = .false., &
852 do_admm_dm = .false., &
853 do_admm_mo = .false., &
854 smear = .false., &
855 low_spin_roks = .false., &
856 apply_external_density = .false., &
857 read_external_density = .false., &
858 apply_external_vxc = .false., &
859 read_external_vxc = .false., &
860 correct_surf_dip = .false., &
861 surf_dip_correct_switch = .false., &
862 switch_surf_dip = .false., &
863 correct_el_density_dip = .false., &
864 do_sccs = .false., &
865 apply_embed_pot = .false., &
866 apply_dmfet_pot = .false., &
867 hairy_probes = .false., &
868 do_paep = .false., &
869 do_pcc = .false., &
870 do_fde = .false., &
871 ! If true, then no other XC functionals are allowed
872 use_gauxc = .false., &
873 mtlr_dft_with_perturbation = .false.
874 END TYPE dft_control_type
875
876 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'cp_control_types'
877
878 ! Public data types
879
880 PUBLIC :: dft_control_type, &
881 qs_control_type, &
882 gapw_control_type, &
883 tddfpt2_control_type, &
884 rixs_control_type, &
885 proj_mo_type, &
886 efield_type, &
887 mulliken_restraint_type, &
888 ddapc_restraint_type, &
889 dftb_control_type, &
890 xtb_control_type, &
891 xtb_reference_cli_type, &
892 semi_empirical_control_type, &
893 s2_restraint_type, &
894 admm_control_type, &
895 maxwell_control_type, &
896 expot_control_type, &
897 rtp_control_type, &
898 sccs_control_type, &
899 stda_control_type, &
900 smeared_type, &
901 hairy_probes_type, &
902 paep_control_type, &
903 pcc_control_type, &
904 fde_control_type
905
906 ! Public subroutines
907
908 PUBLIC :: dft_control_release, &
909 dft_control_create, &
910 admm_control_create, &
911 admm_control_release, &
912 maxwell_control_create, &
913 expot_control_create, &
914 ddapc_control_create, &
915 rixs_control_create, &
916 rixs_control_release, &
917 fde_control_create, &
918 fde_control_release
919
920CONTAINS
921
922! **************************************************************************************************
923!> \brief create the mulliken_restraint_type
924!> \param mulliken_restraint_control ...
925!> \par History
926!> 02.2005 created [Joost VandeVondele]
927! **************************************************************************************************
928 SUBROUTINE mulliken_control_create(mulliken_restraint_control)
929 TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
930
931 mulliken_restraint_control%strength = 0.1_dp
932 mulliken_restraint_control%target = 1.0_dp
933 mulliken_restraint_control%natoms = 0
934 NULLIFY (mulliken_restraint_control%atoms)
935 END SUBROUTINE mulliken_control_create
936
937! **************************************************************************************************
938!> \brief release the mulliken_restraint_type
939!> \param mulliken_restraint_control ...
940!> \par History
941!> 02.2005 created [Joost VandeVondele]
942! **************************************************************************************************
943 SUBROUTINE mulliken_control_release(mulliken_restraint_control)
944 TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
945
946 IF (ASSOCIATED(mulliken_restraint_control%atoms)) THEN
947 DEALLOCATE (mulliken_restraint_control%atoms)
948 END IF
949 mulliken_restraint_control%strength = 0.0_dp
950 mulliken_restraint_control%target = 0.0_dp
951 mulliken_restraint_control%natoms = 0
952 END SUBROUTINE mulliken_control_release
953
954! **************************************************************************************************
955!> \brief create the ddapc_restraint_type
956!> \param ddapc_restraint_control ...
957!> \par History
958!> 02.2006 created [Joost VandeVondele]
959! **************************************************************************************************
960 SUBROUTINE ddapc_control_create(ddapc_restraint_control)
961 TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
962
963 ddapc_restraint_control%density_type = do_full_density
964 ddapc_restraint_control%strength = 0.1_dp
965 ddapc_restraint_control%ddapc_order_p = 0.0_dp
966 ddapc_restraint_control%functional_form = -1
967 ddapc_restraint_control%target = 1.0_dp
968 ddapc_restraint_control%natoms = 0
969 NULLIFY (ddapc_restraint_control%atoms)
970 NULLIFY (ddapc_restraint_control%coeff)
971
972 END SUBROUTINE ddapc_control_create
973
974! **************************************************************************************************
975!> \brief release the ddapc_restraint_type
976!> \param ddapc_restraint_control ...
977!> \par History
978!> 02.2006 created [Joost VandeVondele]
979! **************************************************************************************************
980 SUBROUTINE ddapc_control_release(ddapc_restraint_control)
981 TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
982
983 IF (ASSOCIATED(ddapc_restraint_control%atoms)) THEN
984 DEALLOCATE (ddapc_restraint_control%atoms)
985 END IF
986 IF (ASSOCIATED(ddapc_restraint_control%coeff)) THEN
987 DEALLOCATE (ddapc_restraint_control%coeff)
988 END IF
989 ddapc_restraint_control%strength = 0.0_dp
990 ddapc_restraint_control%target = 0.0_dp
991 ddapc_restraint_control%natoms = 0
992 END SUBROUTINE ddapc_control_release
993
994! **************************************************************************************************
995!> \brief create the s2_restraint_type
996!> \param s2_restraint_control ...
997!> \par History
998!> 03.2006 created [Joost VandeVondele]
999! **************************************************************************************************
1000 SUBROUTINE s2_control_create(s2_restraint_control)
1001 TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
1002
1003 s2_restraint_control%strength = 0.1_dp
1004 s2_restraint_control%s2_order_p = 0.0_dp
1005 s2_restraint_control%functional_form = -1
1006 s2_restraint_control%target = 1.0_dp
1007 END SUBROUTINE s2_control_create
1008
1009! **************************************************************************************************
1010!> \brief release the s2_restraint_type
1011!> \param s2_restraint_control ...
1012!> \par History
1013!> 03.2006 created [Joost VandeVondele]
1014! **************************************************************************************************
1015 SUBROUTINE s2_control_release(s2_restraint_control)
1016 TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
1017
1018 s2_restraint_control%strength = 0.0_dp
1019 s2_restraint_control%target = 0.0_dp
1020 END SUBROUTINE s2_control_release
1021
1022! **************************************************************************************************
1023!> \brief allocates and perform a very basic initialization
1024!> \param dft_control the object to create
1025!> \par History
1026!> 02.2003 created [fawzi]
1027!> \author fawzi
1028! **************************************************************************************************
1029 SUBROUTINE dft_control_create(dft_control)
1030 TYPE(dft_control_type), INTENT(OUT) :: dft_control
1031
1032 NULLIFY (dft_control%xas_control)
1033 NULLIFY (dft_control%qs_control)
1034 NULLIFY (dft_control%tddfpt2_control)
1035 NULLIFY (dft_control%rixs_control)
1036 NULLIFY (dft_control%efield_fields)
1037 NULLIFY (dft_control%period_efield)
1038 NULLIFY (dft_control%admm_control)
1039 NULLIFY (dft_control%expot_control)
1040 NULLIFY (dft_control%maxwell_control)
1041 NULLIFY (dft_control%smeagol_control)
1042 NULLIFY (dft_control%rtp_control)
1043 NULLIFY (dft_control%sccs_control)
1044 NULLIFY (dft_control%probe)
1045 NULLIFY (dft_control%paep_control)
1046 NULLIFY (dft_control%pcc_control)
1047 NULLIFY (dft_control%fde_control)
1048 dft_control%do_sccs = .false.
1049 dft_control%apply_embed_pot = .false.
1050 dft_control%apply_dmfet_pot = .false.
1051 dft_control%hairy_probes = .false.
1052 dft_control%do_pcc = .false.
1053 dft_control%do_paep = .false.
1054 CALL qs_control_create(dft_control%qs_control)
1055 CALL tddfpt2_control_create(dft_control%tddfpt2_control)
1056 CALL rixs_control_create(dft_control%rixs_control)
1057 CALL smeagol_control_create(dft_control%smeagol_control)
1058 END SUBROUTINE dft_control_create
1059
1060! **************************************************************************************************
1061!> \brief ...
1062!> \param dft_control ...
1063!> \par History
1064!> 02.2003 created [fawzi]
1065!> \author fawzi
1066! **************************************************************************************************
1067 SUBROUTINE dft_control_release(dft_control)
1068 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
1069
1070 INTEGER :: i
1071
1072 CALL qs_control_release(dft_control%qs_control)
1073 CALL tddfpt2_control_release(dft_control%tddfpt2_control)
1074 CALL rixs_control_release(dft_control%rixs_control) ! maybe check first if allocated
1075 IF (ASSOCIATED(dft_control%xas_control)) THEN
1076 CALL xas_control_release(dft_control%xas_control)
1077 DEALLOCATE (dft_control%xas_control)
1078 END IF
1079 CALL admm_control_release(dft_control%admm_control)
1080 CALL expot_control_release(dft_control%expot_control)
1081 CALL maxwell_control_release(dft_control%maxwell_control)
1082 CALL smeagol_control_release(dft_control%smeagol_control)
1083 CALL efield_fields_release(dft_control%efield_fields)
1084 IF (ASSOCIATED(dft_control%probe)) THEN
1085 DO i = 1, SIZE(dft_control%probe)
1086 DEALLOCATE (dft_control%probe(i)%atom_ids)
1087 END DO
1088 DEALLOCATE (dft_control%probe)
1089 END IF
1090 IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
1091 IF (ASSOCIATED(dft_control%period_efield)) THEN
1092 DEALLOCATE (dft_control%period_efield)
1093 END IF
1094 IF (ASSOCIATED(dft_control%rtp_control)) THEN
1095 CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
1096 DEALLOCATE (dft_control%rtp_control)
1097 END IF
1098 IF (ASSOCIATED(dft_control%pcc_control)) DEALLOCATE (dft_control%pcc_control)
1099 IF (ASSOCIATED(dft_control%paep_control)) DEALLOCATE (dft_control%paep_control)
1100 CALL fde_control_release(dft_control%fde_control)
1101
1102 END SUBROUTINE dft_control_release
1103
1104! **************************************************************************************************
1105!> \brief ...
1106!> \param qs_control ...
1107! **************************************************************************************************
1108 SUBROUTINE qs_control_create(qs_control)
1109 TYPE(qs_control_type), POINTER :: qs_control
1110
1111 cpassert(.NOT. ASSOCIATED(qs_control))
1112 ALLOCATE (qs_control)
1113
1114 NULLIFY (qs_control%e_cutoff)
1115 NULLIFY (qs_control%gapw_control)
1116 NULLIFY (qs_control%mulliken_restraint_control)
1117 NULLIFY (qs_control%ddapc_restraint_control)
1118 NULLIFY (qs_control%s2_restraint_control)
1119 NULLIFY (qs_control%se_control)
1120 NULLIFY (qs_control%dftb_control)
1121 NULLIFY (qs_control%xtb_control)
1122 NULLIFY (qs_control%cdft_control)
1123 NULLIFY (qs_control%ddapc_restraint_control)
1124
1125 ALLOCATE (qs_control%mulliken_restraint_control)
1126 CALL mulliken_control_create(qs_control%mulliken_restraint_control)
1127 ALLOCATE (qs_control%s2_restraint_control)
1128 CALL s2_control_create(qs_control%s2_restraint_control)
1129 ALLOCATE (qs_control%gapw_control)
1130 CALL se_control_create(qs_control%se_control)
1131 CALL dftb_control_create(qs_control%dftb_control)
1132 CALL xtb_control_create(qs_control%xtb_control)
1133 ALLOCATE (qs_control%cdft_control)
1134 CALL cdft_control_create(qs_control%cdft_control)
1135 END SUBROUTINE qs_control_create
1136
1137! **************************************************************************************************
1138!> \brief ...
1139!> \param qs_control ...
1140! **************************************************************************************************
1141 SUBROUTINE qs_control_release(qs_control)
1142 TYPE(qs_control_type), POINTER :: qs_control
1143
1144 INTEGER :: i
1145
1146 IF (ASSOCIATED(qs_control)) THEN
1147 CALL mulliken_control_release(qs_control%mulliken_restraint_control)
1148 DEALLOCATE (qs_control%mulliken_restraint_control)
1149 CALL s2_control_release(qs_control%s2_restraint_control)
1150 DEALLOCATE (qs_control%s2_restraint_control)
1151 CALL se_control_release(qs_control%se_control)
1152 CALL dftb_control_release(qs_control%dftb_control)
1153 CALL xtb_control_release(qs_control%xtb_control)
1154 IF (ASSOCIATED(qs_control%cdft_control)) THEN
1155 CALL cdft_control_release(qs_control%cdft_control)
1156 DEALLOCATE (qs_control%cdft_control)
1157 END IF
1158
1159 IF (ASSOCIATED(qs_control%e_cutoff)) THEN
1160 DEALLOCATE (qs_control%e_cutoff)
1161 END IF
1162 IF (ASSOCIATED(qs_control%gapw_control)) THEN
1163 IF (ASSOCIATED(qs_control%gapw_control%aw)) THEN
1164 DEALLOCATE (qs_control%gapw_control%aw)
1165 END IF
1166 DEALLOCATE (qs_control%gapw_control)
1167 END IF
1168 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
1169 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
1170 CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
1171 END DO
1172 DEALLOCATE (qs_control%ddapc_restraint_control)
1173 END IF
1174 DEALLOCATE (qs_control)
1175 END IF
1176 END SUBROUTINE qs_control_release
1177
1178! **************************************************************************************************
1179!> \brief allocate control options for Time-Dependent Density Functional Theory calculation
1180!> \param tddfpt_control an object to create
1181!> \par History
1182!> * 05.2016 created [Sergey Chulkov]
1183! **************************************************************************************************
1184 SUBROUTINE tddfpt2_control_create(tddfpt_control)
1185 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1186
1187 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_create'
1188
1189 INTEGER :: handle
1190
1191 cpassert(.NOT. ASSOCIATED(tddfpt_control))
1192 CALL timeset(routinen, handle)
1193
1194 ALLOCATE (tddfpt_control)
1195 tddfpt_control%do_soc = .false.
1196
1197 CALL timestop(handle)
1198 END SUBROUTINE tddfpt2_control_create
1199
1200! **************************************************************************************************
1201!> \brief release memory allocated for TDDFT control options
1202!> \param tddfpt_control an object to release
1203!> \par History
1204!> * 05.2016 created [Sergey Chulkov]
1205! **************************************************************************************************
1206 SUBROUTINE tddfpt2_control_release(tddfpt_control)
1207 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1208
1209 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_release'
1210
1211 INTEGER :: handle
1212
1213 CALL timeset(routinen, handle)
1214
1215 IF (ASSOCIATED(tddfpt_control)) THEN
1216 DEALLOCATE (tddfpt_control)
1217 END IF
1218
1219 CALL timestop(handle)
1220 END SUBROUTINE tddfpt2_control_release
1221
1222! **************************************************************************************************
1223!> \brief Creates and initializes the rixs_control_type
1224!> \param rixs_control the type to initialize
1225! **************************************************************************************************
1226 SUBROUTINE rixs_control_create(rixs_control)
1227 TYPE(rixs_control_type), POINTER :: rixs_control
1228
1229 cpassert(.NOT. ASSOCIATED(rixs_control))
1230 ALLOCATE (rixs_control)
1231
1232 NULLIFY (rixs_control%tddfpt2_control)
1233 CALL tddfpt2_control_create(rixs_control%tddfpt2_control)
1234 NULLIFY (rixs_control%xas_tdp_control)
1235 CALL xas_tdp_control_create(rixs_control%xas_tdp_control)
1236
1237 END SUBROUTINE rixs_control_create
1238
1239! **************************************************************************************************
1240!> \brief Releases the rixs_control_type
1241!> \param rixs_control ...
1242! **************************************************************************************************
1243 SUBROUTINE rixs_control_release(rixs_control)
1244 TYPE(rixs_control_type), POINTER :: rixs_control
1245
1246 IF (ASSOCIATED(rixs_control)) THEN
1247 CALL tddfpt2_control_release(rixs_control%tddfpt2_control)
1248 CALL xas_tdp_control_release(rixs_control%xas_tdp_control)
1249
1250 DEALLOCATE (rixs_control)
1251 END IF
1252
1253 END SUBROUTINE rixs_control_release
1254
1255! **************************************************************************************************
1256!> \brief ...
1257!> \param proj_mo_list ...
1258! **************************************************************************************************
1259 SUBROUTINE proj_mo_list_release(proj_mo_list)
1260 TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
1261
1262 INTEGER :: i, mo_ref_nbr
1263
1264 IF (ASSOCIATED(proj_mo_list)) THEN
1265 DO i = 1, SIZE(proj_mo_list)
1266 IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
1267 IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) THEN
1268 DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
1269 END IF
1270 IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
1271 DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
1272 CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
1273 END DO
1274 DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
1275 END IF
1276 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) THEN
1277 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
1278 END IF
1279 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) THEN
1280 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
1281 END IF
1282 DEALLOCATE (proj_mo_list(i)%proj_mo)
1283 END IF
1284 END DO
1285 DEALLOCATE (proj_mo_list)
1286 END IF
1287 END SUBROUTINE proj_mo_list_release
1288
1289! **************************************************************************************************
1290!> \brief ...
1291!> \param efield_fields ...
1292! **************************************************************************************************
1293 SUBROUTINE efield_fields_release(efield_fields)
1294 TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1295
1296 INTEGER :: i
1297
1298 IF (ASSOCIATED(efield_fields)) THEN
1299 DO i = 1, SIZE(efield_fields)
1300 IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1301 IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1302 DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1303 END IF
1304 IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1305 DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1306 END IF
1307 IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) THEN
1308 DEALLOCATE (efield_fields(i)%efield%polarisation)
1309 END IF
1310 DEALLOCATE (efield_fields(i)%efield)
1311 END IF
1312 END DO
1313 DEALLOCATE (efield_fields)
1314 END IF
1315 END SUBROUTINE efield_fields_release
1316
1317! **************************************************************************************************
1318!> \brief ...
1319!> \param dftb_control ...
1320! **************************************************************************************************
1321 SUBROUTINE dftb_control_create(dftb_control)
1322 TYPE(dftb_control_type), POINTER :: dftb_control
1323
1324 cpassert(.NOT. ASSOCIATED(dftb_control))
1325 ALLOCATE (dftb_control)
1326
1327 NULLIFY (dftb_control%sk_pair_list)
1328 END SUBROUTINE dftb_control_create
1329
1330! **************************************************************************************************
1331!> \brief ...
1332!> \param dftb_control ...
1333! **************************************************************************************************
1334 SUBROUTINE dftb_control_release(dftb_control)
1335 TYPE(dftb_control_type), POINTER :: dftb_control
1336
1337 IF (ASSOCIATED(dftb_control)) THEN
1338 IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1339 DEALLOCATE (dftb_control%sk_pair_list)
1340 END IF
1341 DEALLOCATE (dftb_control)
1342 END IF
1343 END SUBROUTINE dftb_control_release
1344
1345! **************************************************************************************************
1346!> \brief ...
1347!> \param xtb_control ...
1348! **************************************************************************************************
1349 SUBROUTINE xtb_control_create(xtb_control)
1350 TYPE(xtb_control_type), POINTER :: xtb_control
1351
1352 cpassert(.NOT. ASSOCIATED(xtb_control))
1353 ALLOCATE (xtb_control)
1354
1355 NULLIFY (xtb_control%kab_param)
1356 NULLIFY (xtb_control%kab_vals)
1357 NULLIFY (xtb_control%kab_types)
1358 NULLIFY (xtb_control%nonbonded)
1359 NULLIFY (xtb_control%rcpair)
1360 NULLIFY (xtb_control%spinpol_type)
1361 NULLIFY (xtb_control%spinpol_vals)
1362
1363 END SUBROUTINE xtb_control_create
1364
1365! **************************************************************************************************
1366!> \brief ...
1367!> \param xtb_control ...
1368! **************************************************************************************************
1369 SUBROUTINE xtb_control_release(xtb_control)
1370 TYPE(xtb_control_type), POINTER :: xtb_control
1371
1372 IF (ASSOCIATED(xtb_control)) THEN
1373 IF (ASSOCIATED(xtb_control%kab_param)) THEN
1374 DEALLOCATE (xtb_control%kab_param)
1375 END IF
1376 IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1377 DEALLOCATE (xtb_control%kab_vals)
1378 END IF
1379 IF (ASSOCIATED(xtb_control%kab_types)) THEN
1380 DEALLOCATE (xtb_control%kab_types)
1381 END IF
1382 IF (ASSOCIATED(xtb_control%rcpair)) THEN
1383 DEALLOCATE (xtb_control%rcpair)
1384 END IF
1385 IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1386 CALL pair_potential_p_release(xtb_control%nonbonded)
1387 END IF
1388 IF (ASSOCIATED(xtb_control%spinpol_type)) THEN
1389 DEALLOCATE (xtb_control%spinpol_type)
1390 END IF
1391 IF (ASSOCIATED(xtb_control%spinpol_vals)) THEN
1392 DEALLOCATE (xtb_control%spinpol_vals)
1393 END IF
1394 DEALLOCATE (xtb_control)
1395 END IF
1396 END SUBROUTINE xtb_control_release
1397
1398! **************************************************************************************************
1399!> \brief ...
1400!> \param se_control ...
1401! **************************************************************************************************
1402 SUBROUTINE se_control_create(se_control)
1403 TYPE(semi_empirical_control_type), POINTER :: se_control
1404
1405 cpassert(.NOT. ASSOCIATED(se_control))
1406 ALLOCATE (se_control)
1407 END SUBROUTINE se_control_create
1408
1409! **************************************************************************************************
1410!> \brief ...
1411!> \param se_control ...
1412! **************************************************************************************************
1413 SUBROUTINE se_control_release(se_control)
1414 TYPE(semi_empirical_control_type), POINTER :: se_control
1415
1416 IF (ASSOCIATED(se_control)) THEN
1417 DEALLOCATE (se_control)
1418 END IF
1419 END SUBROUTINE se_control_release
1420
1421! **************************************************************************************************
1422!> \brief ...
1423!> \param admm_control ...
1424! **************************************************************************************************
1425 SUBROUTINE admm_control_create(admm_control)
1426 TYPE(admm_control_type), POINTER :: admm_control
1427
1428 cpassert(.NOT. ASSOCIATED(admm_control))
1429 ALLOCATE (admm_control)
1430
1431 END SUBROUTINE admm_control_create
1432
1433! **************************************************************************************************
1434!> \brief ...
1435!> \param admm_control ...
1436! **************************************************************************************************
1437 SUBROUTINE admm_control_release(admm_control)
1438 TYPE(admm_control_type), POINTER :: admm_control
1439
1440 IF (ASSOCIATED(admm_control)) THEN
1441 DEALLOCATE (admm_control)
1442 END IF
1443 END SUBROUTINE admm_control_release
1444
1445! **************************************************************************************************
1446!> \brief ...
1447!> \param expot_control ...
1448! **************************************************************************************************
1449 SUBROUTINE expot_control_create(expot_control)
1450 TYPE(expot_control_type), POINTER :: expot_control
1451
1452 cpassert(.NOT. ASSOCIATED(expot_control))
1453 ALLOCATE (expot_control)
1454 expot_control%read_from_cube = .false.
1455 expot_control%maxwell_solver = .false.
1456 expot_control%static = .true.
1457 expot_control%scaling_factor = 1.0_dp
1458
1459 END SUBROUTINE expot_control_create
1460
1461! **************************************************************************************************
1462!> \brief ...
1463!> \param expot_control ...
1464! **************************************************************************************************
1465 SUBROUTINE expot_control_release(expot_control)
1466 TYPE(expot_control_type), POINTER :: expot_control
1467
1468 IF (ASSOCIATED(expot_control)) THEN
1469 DEALLOCATE (expot_control)
1470 END IF
1471
1472 END SUBROUTINE expot_control_release
1473
1474! **************************************************************************************************
1475!> \brief ...
1476!> \param maxwell_control ...
1477! **************************************************************************************************
1478 SUBROUTINE maxwell_control_create(maxwell_control)
1479 TYPE(maxwell_control_type), POINTER :: maxwell_control
1480
1481 cpassert(.NOT. ASSOCIATED(maxwell_control))
1482 ALLOCATE (maxwell_control)
1483
1484 END SUBROUTINE maxwell_control_create
1485
1486! **************************************************************************************************
1487!> \brief ...
1488!> \param maxwell_control ...
1489! **************************************************************************************************
1490 SUBROUTINE maxwell_control_release(maxwell_control)
1491 TYPE(maxwell_control_type), POINTER :: maxwell_control
1492
1493 IF (ASSOCIATED(maxwell_control)) THEN
1494 DEALLOCATE (maxwell_control)
1495 END IF
1496
1497 END SUBROUTINE maxwell_control_release
1498
1499! **************************************************************************************************
1500!> \brief ...
1501!> \param fde_control ...
1502! **************************************************************************************************
1503 SUBROUTINE fde_control_create(fde_control)
1504 TYPE(fde_control_type), POINTER :: fde_control
1505
1506 cpassert(.NOT. ASSOCIATED(fde_control))
1507 ALLOCATE (fde_control)
1508
1509 END SUBROUTINE fde_control_create
1510
1511! **************************************************************************************************
1512!> \brief ...
1513!> \param fde_control ...
1514! **************************************************************************************************
1515 SUBROUTINE fde_control_release(fde_control)
1516 TYPE(fde_control_type), POINTER :: fde_control
1517
1518 IF (ASSOCIATED(fde_control)) THEN
1519 DEALLOCATE (fde_control)
1520 END IF
1521
1522 END SUBROUTINE fde_control_release
1523
1524END 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:1244
cp_control_types::admm_control_release
subroutine, public admm_control_release(admm_control)
...
Definition cp_control_types.F:1438
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:1030
cp_control_types::fde_control_create
subroutine, public fde_control_create(fde_control)
...
Definition cp_control_types.F:1504
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1450
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1479
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:961
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1426
cp_control_types::fde_control_release
subroutine, public fde_control_release(fde_control)
...
Definition cp_control_types.F:1516
cp_control_types::dft_control_release
subroutine, public dft_control_release(dft_control)
...
Definition cp_control_types.F:1068
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:1227
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:1449
input_constants::tblite_solver_gvd
integer, parameter, public tblite_solver_gvd
Definition input_constants.F:1454
input_constants::tblite_mixer_damping_default
real(kind=dp), parameter, public tblite_mixer_damping_default
Definition input_constants.F:1442
input_constants::tblite_cli_solution_state_gsolv
integer, parameter, public tblite_cli_solution_state_gsolv
Definition input_constants.F:1469
input_constants::tblite_mixer_iterations_default
integer, parameter, public tblite_mixer_iterations_default
Definition input_constants.F:1440
input_constants::tblite_mixer_max_weight_default
real(kind=dp), parameter, public tblite_mixer_max_weight_default
Definition input_constants.F:1442
input_constants::tblite_cli_born_kernel_auto
integer, parameter, public tblite_cli_born_kernel_auto
Definition input_constants.F:1465
input_constants::tblite_mixer_omega0_default
real(kind=dp), parameter, public tblite_mixer_omega0_default
Definition input_constants.F:1442
input_constants::tblite_scc_mixer_auto
integer, parameter, public tblite_scc_mixer_auto
Definition input_constants.F:1434
input_constants::rtp_bse_ham_gw
integer, parameter, public rtp_bse_ham_gw
Definition input_constants.F:1017
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:1013
input_constants::tblite_guess_ceh
integer, parameter, public tblite_guess_ceh
Definition input_constants.F:1449
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:1442
input_constants::tblite_mixer_min_weight_default
real(kind=dp), parameter, public tblite_mixer_min_weight_default
Definition input_constants.F:1442
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:1458
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:787
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::fde_control_type
Definition cp_control_types.F:491
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:510
cp_control_types::mulliken_restraint_type
Definition cp_control_types.F:425
cp_control_types::paep_control_type
Definition cp_control_types.F:645
cp_control_types::pcc_control_type
Definition cp_control_types.F:652
cp_control_types::proj_mo_type
Definition cp_control_types.F:73
cp_control_types::qs_control_type
Definition cp_control_types.F:521
cp_control_types::rixs_control_type
Definition cp_control_types.F:771
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:584
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:341
cp_control_types::smeared_type
Definition cp_control_types.F:637
cp_control_types::stda_control_type
Definition cp_control_types.F:621
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:663
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