(git:374b731)
Loading...
Searching...
No Matches
cp_control_types.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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 input_constants, ONLY: do_full_density
16 USE kinds, ONLY: default_path_length,&
17 default_string_length,&
18 dp
19 USE pair_potential_types, ONLY: pair_potential_p_release,&
20 pair_potential_p_type
21 USE qs_cdft_types, ONLY: cdft_control_create,&
22 cdft_control_release,&
23 cdft_control_type
24 USE xas_control, ONLY: xas_control_release,&
25 xas_control_type
26#include "./base/base_uses.f90"
27
28 IMPLICIT NONE
29
30 PRIVATE
31
32! **************************************************************************************************
33! \brief Control parameters for pw grids
34! **************************************************************************************************
35 TYPE pw_grid_option
36 LOGICAL :: spherical = .false.
37 LOGICAL :: fullspace = .false.
38 INTEGER, DIMENSION(2) :: distribution_layout = 0
39 INTEGER :: blocked = 0
40 END TYPE pw_grid_option
41! **************************************************************************************************
42! \brief parameters for EMD/RTP calculations involving MO projections
43! **************************************************************************************************
44 TYPE proj_mo_type
45 INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
46 INTEGER :: ref_mo_spin = 1
47 INTEGER :: ref_nlumo = 0
48 LOGICAL :: sum_on_all_ref = .false.
49 INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
50 REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
51 INTEGER :: td_mo_spin = 1
52 LOGICAL :: sum_on_all_td = .false.
53 CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
54 LOGICAL :: propagate_ref = .false.
55 TYPE(cp_fm_type), DIMENSION(:), &
56 ALLOCATABLE :: mo_ref
57 END TYPE proj_mo_type
58
59 TYPE proj_mo_p_type
60 TYPE(proj_mo_type), POINTER :: proj_mo => null()
61 END TYPE proj_mo_p_type
62! **************************************************************************************************
63! \brief Control parameters for REAL_TIME_PROPAGATION calculations
64! **************************************************************************************************
65 TYPE rtp_control_type
66 LOGICAL :: converged = .false.
67 REAL(kind=dp) :: eps_ener = 0.0_dp
68 INTEGER :: max_iter = 0
69 INTEGER :: mat_exp = 0
70 INTEGER :: propagator = 0
71 LOGICAL :: fixed_ions = .false.
72 INTEGER :: initial_wfn = 0
73 REAL(dp) :: eps_exp = 0.0_dp
74 LOGICAL :: initial_step = .false.
75 LOGICAL :: hfx_redistribute = .false.
76 INTEGER :: aspc_order = 0
77 INTEGER :: sc_check_start = 0
78 LOGICAL :: apply_wfn_mix_init_restart = .false.
79 LOGICAL :: apply_delta_pulse = .false.
80 LOGICAL :: apply_delta_pulse_mag = .false.
81 LOGICAL :: periodic = .false.
82 LOGICAL :: linear_scaling = .false.
83 LOGICAL :: write_restart = .false.
84 INTEGER :: mcweeny_max_iter = 0
85 INTEGER :: acc_ref = 0
86 REAL(dp) :: mcweeny_eps = 0.0_dp
87 INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
88 REAL(kind=dp) :: delta_pulse_scale = 0.0_dp
89 LOGICAL :: velocity_gauge = .false.
90 REAL(kind=dp), DIMENSION(3) :: field = 0.0_dp
91 REAL(kind=dp), DIMENSION(3) :: vec_pot = 0.0_dp
92 LOGICAL :: nl_gauge_transform = .false.
93 LOGICAL :: is_proj_mo = .false.
94 TYPE(proj_mo_p_type), DIMENSION(:), &
95 POINTER :: proj_mo_list => null()
96 END TYPE rtp_control_type
97! **************************************************************************************************
98! \brief Control parameters for DFTB calculations
99! **************************************************************************************************
100 TYPE dftb_control_type
101 LOGICAL :: self_consistent = .false.
102 LOGICAL :: orthogonal_basis = .false.
103 LOGICAL :: dispersion = .false.
104 INTEGER :: dispersion_type = 0
105 LOGICAL :: dftb3_diagonal = .false.
106 LOGICAL :: hb_sr_damp = .false.
107 REAL(kind=dp) :: hb_sr_para = 0.0_dp
108 REAL(kind=dp) :: eps_disp = 0.0_dp
109 REAL(kind=dp) :: epscn = 0.0_dp
110 REAL(kind=dp) :: exp_pre = 0.0_dp
111 REAL(kind=dp) :: scaling = 0.0_dp
112 REAL(kind=dp) :: rcdisp = 0.0_dp
113 REAL(kind=dp), DIMENSION(3) :: sd3 = 0.0_dp
114 REAL(kind=dp), DIMENSION(4) :: sd3bj = 0.0_dp
115 LOGICAL :: do_ewald = .false.
116 CHARACTER(LEN=default_path_length) :: sk_file_path = ""
117 CHARACTER(LEN=default_path_length) :: sk_file_list = ""
118 CHARACTER(LEN=default_string_length), &
119 DIMENSION(:, :), POINTER :: sk_pair_list => null()
120 CHARACTER(LEN=default_path_length) :: uff_force_field = ""
121 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
122 END TYPE dftb_control_type
123
124! **************************************************************************************************
125! \brief Control parameters for xTB calculations
126! **************************************************************************************************
127 TYPE xtb_control_type
128 !
129 LOGICAL :: do_ewald = .false.
130 !
131 INTEGER :: sto_ng = 0
132 INTEGER :: h_sto_ng = 0
133 !
134 CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
135 CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
136 !
137 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
138 REAL(kind=dp) :: epscn = 0.0_dp
139 REAL(kind=dp) :: rcdisp = 0.0_dp
140 REAL(kind=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
141 REAL(kind=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
142 !
143 REAL(kind=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
144 REAL(kind=dp) :: kg = 0.0_dp, kf = 0.0_dp
145 REAL(kind=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
146 REAL(kind=dp) :: ken = 0.0_dp
147 REAL(kind=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
148 !
149 LOGICAL :: xb_interaction = .false.
150 LOGICAL :: do_nonbonded = .false.
151 LOGICAL :: coulomb_interaction = .false.
152 LOGICAL :: coulomb_lr = .false.
153 LOGICAL :: tb3_interaction = .false.
154 LOGICAL :: check_atomic_charges = .false.
155 LOGICAL :: old_coulomb_damping = .false.
156 !
157 REAL(kind=dp) :: xb_radius = 0.0_dp
158 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
159 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
160 !
161 CHARACTER(LEN=default_string_length), &
162 DIMENSION(:, :), POINTER :: kab_param => null()
163 INTEGER, DIMENSION(:, :), POINTER :: kab_types => null()
164 INTEGER :: kab_nval = 0
165 REAL, DIMENSION(:), POINTER :: kab_vals => null()
166 !
167 TYPE(pair_potential_p_type), POINTER :: nonbonded => null()
168 END TYPE xtb_control_type
169
170! **************************************************************************************************
171! \brief Control parameters for semi empirical calculations
172! **************************************************************************************************
173 TYPE semi_empirical_control_type
174 LOGICAL :: orthogonal_basis = .false.
175 LOGICAL :: analytical_gradients = .false.
176 LOGICAL :: force_kdsod_ex = .false.
177 LOGICAL :: do_ewald = .false., do_ewald_r3 = .false., do_ewald_gks = .false.
178 INTEGER :: integral_screening = 0, periodic_type = 0
179 INTEGER :: max_multipole = 0
180 INTEGER :: ga_ncells = 0
181 REAL(kind=dp) :: delta = 0.0_dp
182 ! Dispersion pair potential
183 LOGICAL :: dispersion = .false.
184 REAL(kind=dp) :: rcdisp = 0.0_dp
185 REAL(kind=dp) :: epscn = 0.0_dp
186 REAL(kind=dp), DIMENSION(3) :: sd3 = 0.0_dp
187 CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
188 ! Parameters controlling the evaluation of the integrals
189 REAL(kind=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
190 REAL(kind=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
191 REAL(kind=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
192 REAL(kind=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
193 END TYPE semi_empirical_control_type
194
195! **************************************************************************************************
196! \brief Control parameters for GAPW method within QUICKSTEP ***
197! **************************************************************************************************
198 TYPE gapw_control_type
199 INTEGER :: basis_1c = 0
200 REAL(kind=dp) :: eps_fit = 0.0_dp, &
201 eps_iso = 0.0_dp, &
202 eps_vrho0 = 0.0_dp, &
203 eps_svd = 0.0_dp, &
204 eps_cpc = 0.0_dp
205 INTEGER :: ladd_rho0 = 0, &
206 lmax_rho0 = 0, &
207 lmax_sphere = 0, &
208 quadrature = 0
209 LOGICAL :: lrho1_eq_lrho0 = .false.
210 LOGICAL :: alpha0_hard_from_input = .false., &
211 force_paw = .false., &
212 non_paw_atoms = .false., &
213 nopaw_as_gpw = .false.
214 REAL(kind=dp) :: alpha0_hard = 0.0_dp
215 REAL(kind=dp) :: max_rad_local = 0.0_dp
216 END TYPE gapw_control_type
217! **************************************************************************************************
218! \brief parameters for calculations involving a time dependent electric field
219! **************************************************************************************************
220 TYPE efield_type
221 REAL(kind=dp) :: actual_time = 0.0_dp
222 REAL(kind=dp), DIMENSION(:), POINTER :: polarisation => null()
223 INTEGER :: envelop_id = 0
224 REAL(kind=dp), DIMENSION(:), POINTER :: envelop_r_vars => null()
225 INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => null()
226 REAL(kind=dp) :: strength = 0.0_dp
227 REAL(kind=dp) :: phase_offset = 0.0_dp
228 REAL(kind=dp) :: wavelength = 0.0_dp
229 REAL(kind=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
230 END TYPE efield_type
231
232 TYPE efield_p_type
233 TYPE(efield_type), POINTER :: efield => null()
234 END TYPE efield_p_type
235! **************************************************************************************************
236! \brief parameters for calculations involving a time dependent electric field
237! **************************************************************************************************
238 TYPE period_efield_type
239 LOGICAL :: displacement_field = .false.
240 REAL(kind=dp), DIMENSION(3) :: polarisation = 0.0_dp
241 REAL(kind=dp), DIMENSION(3) :: d_filter = 0.0_dp
242 REAL(kind=dp) :: strength = 0.0_dp
243 END TYPE period_efield_type
244
245! **************************************************************************************************
246! \brief some parameters useful for mulliken_restraints
247! **************************************************************************************************
248 TYPE mulliken_restraint_type
249 REAL(kind=dp) :: strength = 0.0_dp
250 REAL(kind=dp) :: TARGET = 0.0_dp
251 INTEGER :: natoms = 0
252 INTEGER, POINTER, DIMENSION(:) :: atoms => null()
253 END TYPE mulliken_restraint_type
254
255! **************************************************************************************************
256! \brief some parameters useful for ddapc_restraints
257! **************************************************************************************************
258 TYPE ddapc_restraint_type
259 INTEGER :: ref_count = 0
260 REAL(kind=dp) :: strength = 0.0_dp
261 REAL(kind=dp) :: TARGET = 0.0_dp
262 REAL(kind=dp) :: ddapc_order_p = 0.0_dp
263 INTEGER :: functional_form = 0
264 INTEGER :: natoms = 0
265 INTEGER, POINTER, DIMENSION(:) :: atoms => null()
266 REAL(kind=dp), POINTER, DIMENSION(:) :: coeff => null()
267 INTEGER :: density_type = 0
268 END TYPE ddapc_restraint_type
269
270! **************************************************************************************************
271! \brief some parameters useful for s2_restraints
272! **************************************************************************************************
273 TYPE s2_restraint_type
274 REAL(kind=dp) :: strength = 0.0_dp
275 REAL(kind=dp) :: TARGET = 0.0_dp
276 REAL(kind=dp) :: s2_order_p = 0.0_dp
277 INTEGER :: functional_form = 0
278 END TYPE s2_restraint_type
279
280! **************************************************************************************************
281! \brief some parameters useful for auxiliary density matrix method
282! **************************************************************************************************
283 TYPE admm_block_type
284 INTEGER, DIMENSION(:), ALLOCATABLE :: list
285 END TYPE admm_block_type
286
287 TYPE admm_control_type
288 REAL(kind=dp) :: eps_filter = 0.0_dp
289 INTEGER :: admm_type = 0
290 INTEGER :: purification_method = 0
291 INTEGER :: method = 0
292 LOGICAL :: charge_constrain = .false.
293 INTEGER :: scaling_model = 0
294 INTEGER :: aux_exch_func = 0
295 LOGICAL :: aux_exch_func_param = .false.
296 REAL(kind=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
297 TYPE(admm_block_type), DIMENSION(:), &
298 ALLOCATABLE :: blocks
299 END TYPE admm_control_type
300
301! **************************************************************************************************
302! \brief Parameters for external potential
303! **************************************************************************************************
304 TYPE expot_control_type
305 LOGICAL :: read_from_cube = .false.
306 LOGICAL :: maxwell_solver = .false.
307 LOGICAL :: static = .false.
308 REAL(kind=dp) :: scaling_factor = 0.0_dp
309 END TYPE expot_control_type
310
311! **************************************************************************************************
312! \brief Parameters useful for Maxwell equation evaluation of external potential
313! **************************************************************************************************
314 TYPE maxwell_control_type
315 LOGICAL :: log_test = .false.
316 INTEGER :: int_test = 0
317 REAL(kind=dp) :: real_test = 0.0_dp
318 END TYPE maxwell_control_type
319
320! **************************************************************************************************
321! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
322! eps_pgf_orb: Cutoff value for the interaction of the primitive
323! Gaussian-type functions (primitive basis functions).
324! **************************************************************************************************
325 TYPE qs_control_type
326 INTEGER :: method_id = 0
327 REAL(kind=dp) :: eps_core_charge = 0.0_dp, &
328 eps_kg_orb = 0.0_dp, &
329 eps_pgf_orb = 0.0_dp, &
330 eps_ppl = 0.0_dp, &
331 eps_ppnl = 0.0_dp, &
332 eps_rho_gspace = 0.0_dp, &
333 eps_rho_rspace = 0.0_dp, &
334 eps_filter_matrix = 0.0_dp, &
335 eps_gvg_rspace = 0.0_dp, &
336 progression_factor = 0.0_dp, &
337 relative_cutoff = 0.0_dp
338 LOGICAL :: do_almo_scf = .false.
339 LOGICAL :: do_ls_scf = .false.
340 LOGICAL :: do_kg = .false.
341 LOGICAL :: commensurate_mgrids = .false.
342 LOGICAL :: realspace_mgrids = .false.
343 LOGICAL :: gapw = .false., gapw_xc = .false., gpw = .false., pao = .false.
344 LOGICAL :: lrigpw = .false., rigpw = .false.
345 LOGICAL :: lri_optbas = .false.
346 LOGICAL :: ofgpw = .false.
347 LOGICAL :: dftb = .false.
348 LOGICAL :: xtb = .false.
349 LOGICAL :: semi_empirical = .false.
350 LOGICAL :: mulliken_restraint = .false.
351 LOGICAL :: ddapc_restraint = .false.
352 LOGICAL :: ddapc_restraint_is_spin = .false.
353 LOGICAL :: ddapc_explicit_potential = .false.
354 LOGICAL :: cdft = .false.
355 LOGICAL :: et_coupling_calc = .false.
356 LOGICAL :: s2_restraint = .false.
357 INTEGER :: do_ppl_method = 0
358 INTEGER :: wf_interpolation_method_nr = 0
359 INTEGER :: wf_extrapolation_order = 0
360 INTEGER :: periodicity = 0
361 REAL(kind=dp) :: pairlist_radius = 0.0_dp
362 REAL(kind=dp) :: cutoff = 0.0_dp
363 REAL(kind=dp), DIMENSION(:), POINTER :: e_cutoff => null()
364 TYPE(mulliken_restraint_type), &
365 POINTER :: mulliken_restraint_control => null()
366 TYPE(ddapc_restraint_type), &
367 DIMENSION(:), POINTER :: ddapc_restraint_control => null()
368 TYPE(cdft_control_type), POINTER :: cdft_control => null()
369 TYPE(s2_restraint_type), POINTER :: s2_restraint_control => null()
370 TYPE(dftb_control_type), POINTER :: dftb_control => null()
371 TYPE(xtb_control_type), POINTER :: xtb_control => null()
372 TYPE(semi_empirical_control_type), &
373 POINTER :: se_control => null()
374 TYPE(gapw_control_type), POINTER :: gapw_control => null()
375 TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
376 LOGICAL :: skip_load_balance_distributed = .false.
377 ! Types of subsystems for embedding
378 LOGICAL :: ref_embed_subsys = .false.
379 LOGICAL :: cluster_embed_subsys = .false.
380 LOGICAL :: high_level_embed_subsys = .false.
381 LOGICAL :: dfet_embedded = .false.
382 LOGICAL :: dmfet_embedded = .false.
383 END TYPE qs_control_type
384
385! **************************************************************************************************
386! \brief Control parameters for the SCCS models
387! **************************************************************************************************
388 TYPE sccs_control_type
389 LOGICAL :: sccs_activated = .false.
390 INTEGER :: derivative_method = 0, &
391 max_iter = 0, &
392 method_id = 0
393 REAL(kind=dp) :: alpha_solvent = 0.0_dp, &
394 beta = 0.0_dp, &
395 beta_solvent = 0.0_dp, &
396 delta_rho = 0.0_dp, &
397 eps_sccs = 0.0_dp, &
398 eps_scf = 0.0_dp, &
399 epsilon_solvent = 0.0_dp, &
400 gamma_solvent = 0.0_dp, &
401 mixing = 0.0_dp, &
402 rho_zero = 0.0_dp, &
403 rho_max = 0.0_dp, &
404 rho_min = 0.0_dp
405 END TYPE sccs_control_type
406
407! **************************************************************************************************
408! \brief Control parameters for a TIME-DEPENDENT PERTURBATION calculation
409! \par ATTRIBUTES
410! - n_ev : number of eigenvalues to calculate
411! - n_reortho : how many time to reorthogonalize (in the lanczos algorithm)
412! - do_kernel : wether to evaluate the kernel (this is a debugging option)
413! - res_etype : { SINGLET | TRIPLET } which excitations
414! to calculate
415! - lumos_eigenvalues : holds the eigenvalues of the lumos (if calculated in QS)
416!
417! \par NOTES
418! The lumos are helpful in choosing a initial vector for the TDDFPT
419! calculation, since they can be used to construct the solutions of the
420! TDDFPT operator without the perturbation kernel.
421! **************************************************************************************************
422 TYPE tddfpt_control_type
423 TYPE(cp_fm_type), DIMENSION(:), &
424 POINTER :: lumos => null()
425 REAL(kind=dp) :: tolerance = 0.0_dp
426 INTEGER :: n_ev = 0
427 INTEGER :: max_kv = 0
428 INTEGER :: n_restarts = 0
429 INTEGER :: n_reortho = 0
430 LOGICAL :: do_kernel = .false.
431 LOGICAL :: lsd_singlets = .false.
432 LOGICAL :: invert_s = .false.
433 LOGICAL :: precond = .false.
434 LOGICAL :: drho_by_collocation = .false.
435 LOGICAL :: use_kinetic_energy_density = .false.
436 INTEGER :: res_etype = 0
437 INTEGER :: diag_method = 0
438 INTEGER :: oe_corr = 0
439 INTEGER :: sic_method_id = 0
440 INTEGER :: sic_list_id = 0
441 REAL(kind=dp) :: sic_scaling_a = 0.0_dp, sic_scaling_b = 0.0_dp
442 REAL(kind=dp), DIMENSION(:, :), &
443 POINTER :: lumos_eigenvalues => null()
444 END TYPE tddfpt_control_type
445
446! **************************************************************************************************
447! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
448! \par ATTRIBUTES
449! \par NOTES
450! **************************************************************************************************
451 TYPE stda_control_type
452 LOGICAL :: do_ewald = .false.
453 LOGICAL :: do_exchange = .false.
454 REAL(kind=dp) :: hfx_fraction = 0.0_dp
455 REAL(kind=dp) :: eps_td_filter = 0.0_dp
456 REAL(kind=dp) :: mn_alpha = 0.0_dp
457 REAL(kind=dp) :: mn_beta = 0.0_dp
458 REAL(kind=dp) :: coulomb_sr_cut = 0.0_dp
459 REAL(kind=dp) :: coulomb_sr_eps = 0.0_dp
460 END TYPE stda_control_type
461
462! **************************************************************************************************
463! \brief Control parameters for a Time-Dependent DFT calculation.
464! **************************************************************************************************
465 TYPE tddfpt2_control_type
466 !> compute TDDFPT excitation energies and oscillator strengths
467 LOGICAL :: enabled = .false.
468 !> number of excited states to converge
469 INTEGER :: nstates = 0
470 !> maximal number of iterations to be performed
471 INTEGER :: niters = 0
472 !> maximal number of Krylov space vectors
473 INTEGER :: nkvs = 0
474 !> number of unoccupied (virtual) molecular orbitals to consider
475 INTEGER :: nlumo = 0
476 !> minimal number of MPI processes to be used per excited state
477 INTEGER :: nprocs = 0
478 !> type of kernel function/approximation to use
479 INTEGER :: kernel = 0
480 !> for full kernel, do we have HFX/ADMM
481 LOGICAL :: do_hfx = .false.
482 LOGICAL :: do_admm = .false.
483 !> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
484 LOGICAL :: do_hfxsr = .false.
485 LOGICAL :: hfxsr_re_int = .true.
486 INTEGER :: hfxsr_primbas = 0
487 LOGICAL :: do_hfxlr = .false.
488 REAL(kind=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
489 LOGICAL :: do_exck = .false.
490 !> options used in sTDA calculation (Kernel)
491 TYPE(stda_control_type) :: stda_control = stda_control_type()
492 !> algorithm to correct orbital energies
493 INTEGER :: oe_corr = 0
494 !> eigenvalue shifts
495 REAL(kind=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
496 !> target accuracy
497 REAL(kind=dp) :: conv = 0.0_dp
498 !> the smallest excitation amplitude to print
499 REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
500 !> threshold which controls when two wave functions considered to be orthogonal:
501 !> maxabs(Ci^T * S * Cj) <= orthogonal_eps
502 REAL(kind=dp) :: orthogonal_eps = 0.0_dp
503 !> read guess wave functions from restart file if exists
504 LOGICAL :: is_restart = .false.
505 !> compute triplet excited states using spin-unpolarised molecular orbitals
506 LOGICAL :: rks_triplets = .false.
507 !> local resolution of identity for Coulomb contribution
508 LOGICAL :: do_lrigpw = .false.
509 ! automatic generation of auxiliary basis for LRI-TDDFT
510 INTEGER :: auto_basis_p_lri_aux = 1
511 !> use symmetric definition of ADMM Kernel correction
512 LOGICAL :: admm_symm = .false.
513 !> Use/Ignore possible ADMM Kernel XC correction
514 LOGICAL :: admm_xc_correction = .false.
515 !
516 ! DIPOLE_MOMENTS subsection
517 !
518 ! form of the dipole operator used to compute oscillator strengths
519 INTEGER :: dipole_form = 0
520 !> type of the reference point used for calculation of electrostatic dipole moments
521 INTEGER :: dipole_reference = 0
522 !> user-defined reference point
523 REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => null()
524 !
525 ! SOC subsection
526 LOGICAL :: do_soc = .false.
527 !
528 ! MGRID subsection
529 !
530 !> number of plain-wave grids
531 INTEGER :: mgrid_ngrids = 0
532 !> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
533 LOGICAL :: mgrid_commensurate_mgrids = .false.
534 !> signals that MGRID section has been explicitly given. Other mgrid_* variables
535 !> are not initialised when it is equal to .FALSE. as in this case the default
536 !> set of plain-wave grids will be used
537 LOGICAL :: mgrid_is_explicit = .false.
538 !> same as qs_control%realspace_mgrids
539 LOGICAL :: mgrid_realspace_mgrids = .false.
540 !> do not perform load balancing
541 LOGICAL :: mgrid_skip_load_balance = .false.
542 !> cutoff value at the finest grid level
543 REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
544 !> cutoff at the next grid level will be smaller then the cutoff
545 !> at the current grid by this number of times
546 REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
547 !> cutoff that determines to which grid a particular Gaussian function will be mapped
548 REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
549 !> manually provided the list of cutoff values for each grid level
550 !> (when it is null(), the cutoff values will be assigned automatically)
551 REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => null()
552 END TYPE tddfpt2_control_type
553
554! **************************************************************************************************
555! \brief Control parameters for a DFT calculation
556! \par History
557! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
558! **************************************************************************************************
559 TYPE dft_control_type
560 TYPE(admm_control_type), POINTER :: admm_control => null()
561 TYPE(period_efield_type), POINTER :: period_efield => null()
562 TYPE(qs_control_type), POINTER :: qs_control => null()
563 TYPE(rtp_control_type), POINTER :: rtp_control => null()
564 TYPE(sccs_control_type), POINTER :: sccs_control => null()
565 TYPE(tddfpt_control_type), POINTER :: tddfpt_control => null()
566 TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => null()
567 TYPE(xas_control_type), POINTER :: xas_control => null()
568 TYPE(expot_control_type), POINTER :: expot_control => null()
569 TYPE(maxwell_control_type), POINTER :: maxwell_control => null()
570 TYPE(efield_p_type), POINTER, &
571 DIMENSION(:) :: efield_fields => null()
572 INTEGER :: nspins = 0, &
573 charge = 0, &
574 multiplicity = 0, &
575 sic_method_id = 0, &
576 plus_u_method_id = 0, &
577 dir_surf_dip = 0, &
578 nimages = 1
579 INTEGER :: sic_list_id = 0
580 INTEGER :: auto_basis_ri_aux = 1, &
581 auto_basis_aux_fit = 1, &
582 auto_basis_lri_aux = 1, &
583 auto_basis_p_lri_aux = 1, &
584 auto_basis_ri_hxc = 1, &
585 auto_basis_ri_xas = 1, &
586 auto_basis_ri_hfx = 1
587 REAL(kind=dp) :: relax_multiplicity = 0.0_dp, &
588 sic_scaling_a = 0.0_dp, &
589 sic_scaling_b = 0.0_dp, &
590 pos_dir_surf_dip = 0.0_dp
591 LOGICAL :: do_tddfpt_calculation = .false., &
592 do_xas_calculation = .false., &
593 do_xas_tdp_calculation = .false., &
594 drho_by_collocation = .false., &
595 use_kinetic_energy_density = .false., &
596 restricted = .false., &
597 roks = .false., &
598 uks = .false., &
599 lsd = .false., &
600 dft_plus_u = .false., &
601 apply_efield = .false., &
602 apply_efield_field = .false., &
603 apply_vector_potential = .false., &
604 apply_period_efield = .false., &
605 apply_external_potential = .false., &
606 eval_external_potential = .false., &
607 do_admm = .false., &
608 do_admm_dm = .false., &
609 do_admm_mo = .false., &
610 smear = .false., &
611 low_spin_roks = .false., &
612 apply_external_density = .false., &
613 read_external_density = .false., &
614 apply_external_vxc = .false., &
615 read_external_vxc = .false., &
616 correct_surf_dip = .false., &
617 surf_dip_correct_switch = .false., &
618 switch_surf_dip = .false., &
619 correct_el_density_dip = .false., &
620 do_sccs = .false., &
621 apply_embed_pot = .false., &
622 apply_dmfet_pot = .false.
623 END TYPE dft_control_type
624
625 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'cp_control_types'
626
627 ! Public data types
628
629 PUBLIC :: dft_control_type, &
630 qs_control_type, &
631 gapw_control_type, &
632 tddfpt_control_type, &
633 tddfpt2_control_type, &
634 proj_mo_type, &
635 efield_type, &
636 mulliken_restraint_type, &
637 ddapc_restraint_type, &
638 dftb_control_type, &
639 xtb_control_type, &
640 semi_empirical_control_type, &
641 s2_restraint_type, &
642 admm_control_type, &
643 maxwell_control_type, &
644 expot_control_type, &
645 rtp_control_type, &
646 sccs_control_type, &
647 stda_control_type
648
649 ! Public subroutines
650
651 PUBLIC :: dft_control_release, &
652 dft_control_create, &
653 tddfpt_control_create, &
654 admm_control_create, &
655 admm_control_release, &
656 maxwell_control_create, &
657 expot_control_create, &
658 ddapc_control_create
659
660CONTAINS
661
662! **************************************************************************************************
663!> \brief create the mulliken_restraint_type
664!> \param mulliken_restraint_control ...
665!> \par History
666!> 02.2005 created [Joost VandeVondele]
667! **************************************************************************************************
668 SUBROUTINE mulliken_control_create(mulliken_restraint_control)
669 TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
670
671 mulliken_restraint_control%strength = 0.1_dp
672 mulliken_restraint_control%target = 1.0_dp
673 mulliken_restraint_control%natoms = 0
674 NULLIFY (mulliken_restraint_control%atoms)
675 END SUBROUTINE mulliken_control_create
676
677! **************************************************************************************************
678!> \brief release the mulliken_restraint_type
679!> \param mulliken_restraint_control ...
680!> \par History
681!> 02.2005 created [Joost VandeVondele]
682! **************************************************************************************************
683 SUBROUTINE mulliken_control_release(mulliken_restraint_control)
684 TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
685
686 IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
687 DEALLOCATE (mulliken_restraint_control%atoms)
688 mulliken_restraint_control%strength = 0.0_dp
689 mulliken_restraint_control%target = 0.0_dp
690 mulliken_restraint_control%natoms = 0
691 END SUBROUTINE mulliken_control_release
692
693! **************************************************************************************************
694!> \brief create the ddapc_restraint_type
695!> \param ddapc_restraint_control ...
696!> \par History
697!> 02.2006 created [Joost VandeVondele]
698! **************************************************************************************************
699 SUBROUTINE ddapc_control_create(ddapc_restraint_control)
700 TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
701
702 ddapc_restraint_control%density_type = do_full_density
703 ddapc_restraint_control%strength = 0.1_dp
704 ddapc_restraint_control%ddapc_order_p = 0.0_dp
705 ddapc_restraint_control%functional_form = -1
706 ddapc_restraint_control%target = 1.0_dp
707 ddapc_restraint_control%natoms = 0
708 NULLIFY (ddapc_restraint_control%atoms)
709 NULLIFY (ddapc_restraint_control%coeff)
710
711 END SUBROUTINE ddapc_control_create
712
713! **************************************************************************************************
714!> \brief release the ddapc_restraint_type
715!> \param ddapc_restraint_control ...
716!> \par History
717!> 02.2006 created [Joost VandeVondele]
718! **************************************************************************************************
719 SUBROUTINE ddapc_control_release(ddapc_restraint_control)
720 TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
721
722 IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
723 DEALLOCATE (ddapc_restraint_control%atoms)
724 IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
725 DEALLOCATE (ddapc_restraint_control%coeff)
726 ddapc_restraint_control%strength = 0.0_dp
727 ddapc_restraint_control%target = 0.0_dp
728 ddapc_restraint_control%natoms = 0
729 END SUBROUTINE ddapc_control_release
730
731! **************************************************************************************************
732!> \brief create the s2_restraint_type
733!> \param s2_restraint_control ...
734!> \par History
735!> 03.2006 created [Joost VandeVondele]
736! **************************************************************************************************
737 SUBROUTINE s2_control_create(s2_restraint_control)
738 TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
739
740 s2_restraint_control%strength = 0.1_dp
741 s2_restraint_control%s2_order_p = 0.0_dp
742 s2_restraint_control%functional_form = -1
743 s2_restraint_control%target = 1.0_dp
744 END SUBROUTINE s2_control_create
745
746! **************************************************************************************************
747!> \brief release the s2_restraint_type
748!> \param s2_restraint_control ...
749!> \par History
750!> 03.2006 created [Joost VandeVondele]
751! **************************************************************************************************
752 SUBROUTINE s2_control_release(s2_restraint_control)
753 TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
754
755 s2_restraint_control%strength = 0.0_dp
756 s2_restraint_control%target = 0.0_dp
757 END SUBROUTINE s2_control_release
758
759! **************************************************************************************************
760!> \brief allocates and perform a very basic initialization
761!> \param dft_control the object to create
762!> \par History
763!> 02.2003 created [fawzi]
764!> \author fawzi
765! **************************************************************************************************
766 SUBROUTINE dft_control_create(dft_control)
767 TYPE(dft_control_type), INTENT(OUT) :: dft_control
768
769 NULLIFY (dft_control%xas_control)
770 NULLIFY (dft_control%qs_control)
771 NULLIFY (dft_control%tddfpt_control)
772 NULLIFY (dft_control%tddfpt2_control)
773 NULLIFY (dft_control%efield_fields)
774 NULLIFY (dft_control%period_efield)
775 NULLIFY (dft_control%admm_control)
776 NULLIFY (dft_control%expot_control)
777 NULLIFY (dft_control%maxwell_control)
778 NULLIFY (dft_control%rtp_control)
779 NULLIFY (dft_control%sccs_control)
780 dft_control%do_sccs = .false.
781 dft_control%apply_embed_pot = .false.
782 dft_control%apply_dmfet_pot = .false.
783 CALL qs_control_create(dft_control%qs_control)
784 CALL tddfpt2_control_create(dft_control%tddfpt2_control)
785 END SUBROUTINE dft_control_create
786
787! **************************************************************************************************
788!> \brief ...
789!> \param dft_control ...
790!> \par History
791!> 02.2003 created [fawzi]
792!> \author fawzi
793! **************************************************************************************************
794 SUBROUTINE dft_control_release(dft_control)
795 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
796
797 CALL qs_control_release(dft_control%qs_control)
798 CALL tddfpt_control_release(dft_control%tddfpt_control)
799 CALL tddfpt2_control_release(dft_control%tddfpt2_control)
800 IF (ASSOCIATED(dft_control%xas_control)) THEN
801 CALL xas_control_release(dft_control%xas_control)
802 DEALLOCATE (dft_control%xas_control)
803 END IF
804 CALL admm_control_release(dft_control%admm_control)
805 CALL expot_control_release(dft_control%expot_control)
806 CALL maxwell_control_release(dft_control%maxwell_control)
807 CALL efield_fields_release(dft_control%efield_fields)
808 IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
809 IF (ASSOCIATED(dft_control%period_efield)) THEN
810 DEALLOCATE (dft_control%period_efield)
811 END IF
812 IF (ASSOCIATED(dft_control%rtp_control)) THEN
813 CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
814 DEALLOCATE (dft_control%rtp_control)
815 END IF
816
817 END SUBROUTINE dft_control_release
818
819! **************************************************************************************************
820!> \brief ...
821!> \param qs_control ...
822! **************************************************************************************************
823 SUBROUTINE qs_control_create(qs_control)
824 TYPE(qs_control_type), POINTER :: qs_control
825
826 cpassert(.NOT. ASSOCIATED(qs_control))
827 ALLOCATE (qs_control)
828
829 NULLIFY (qs_control%e_cutoff)
830 NULLIFY (qs_control%gapw_control)
831 NULLIFY (qs_control%mulliken_restraint_control)
832 NULLIFY (qs_control%ddapc_restraint_control)
833 NULLIFY (qs_control%s2_restraint_control)
834 NULLIFY (qs_control%se_control)
835 NULLIFY (qs_control%dftb_control)
836 NULLIFY (qs_control%xtb_control)
837 NULLIFY (qs_control%cdft_control)
838 NULLIFY (qs_control%ddapc_restraint_control)
839
840 ALLOCATE (qs_control%mulliken_restraint_control)
841 CALL mulliken_control_create(qs_control%mulliken_restraint_control)
842 ALLOCATE (qs_control%s2_restraint_control)
843 CALL s2_control_create(qs_control%s2_restraint_control)
844 ALLOCATE (qs_control%gapw_control)
845 CALL se_control_create(qs_control%se_control)
846 CALL dftb_control_create(qs_control%dftb_control)
847 CALL xtb_control_create(qs_control%xtb_control)
848 ALLOCATE (qs_control%cdft_control)
849 CALL cdft_control_create(qs_control%cdft_control)
850 END SUBROUTINE qs_control_create
851
852! **************************************************************************************************
853!> \brief ...
854!> \param qs_control ...
855! **************************************************************************************************
856 SUBROUTINE qs_control_release(qs_control)
857 TYPE(qs_control_type), POINTER :: qs_control
858
859 INTEGER :: i
860
861 IF (ASSOCIATED(qs_control)) THEN
862 CALL mulliken_control_release(qs_control%mulliken_restraint_control)
863 DEALLOCATE (qs_control%mulliken_restraint_control)
864 CALL s2_control_release(qs_control%s2_restraint_control)
865 DEALLOCATE (qs_control%s2_restraint_control)
866 CALL se_control_release(qs_control%se_control)
867 CALL dftb_control_release(qs_control%dftb_control)
868 CALL xtb_control_release(qs_control%xtb_control)
869 IF (ASSOCIATED(qs_control%cdft_control)) THEN
870 CALL cdft_control_release(qs_control%cdft_control)
871 DEALLOCATE (qs_control%cdft_control)
872 END IF
873
874 IF (ASSOCIATED(qs_control%e_cutoff)) THEN
875 DEALLOCATE (qs_control%e_cutoff)
876 END IF
877 IF (ASSOCIATED(qs_control%gapw_control)) THEN
878 DEALLOCATE (qs_control%gapw_control)
879 END IF
880 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
881 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
882 CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
883 END DO
884 DEALLOCATE (qs_control%ddapc_restraint_control)
885 END IF
886 DEALLOCATE (qs_control)
887 END IF
888 END SUBROUTINE qs_control_release
889
890! **************************************************************************************************
891!> \brief ...
892!> \param tddfpt_control ...
893! **************************************************************************************************
894 SUBROUTINE tddfpt_control_create(tddfpt_control)
895 TYPE(tddfpt_control_type), POINTER :: tddfpt_control
896
897 cpassert(.NOT. ASSOCIATED(tddfpt_control))
898 ALLOCATE (tddfpt_control)
899 NULLIFY (tddfpt_control%lumos)
900 NULLIFY (tddfpt_control%lumos_eigenvalues)
901
902 END SUBROUTINE tddfpt_control_create
903
904! **************************************************************************************************
905!> \brief ...
906!> \param tddfpt_control ...
907! **************************************************************************************************
908 SUBROUTINE tddfpt_control_release(tddfpt_control)
909 TYPE(tddfpt_control_type), POINTER :: tddfpt_control
910
911 IF (ASSOCIATED(tddfpt_control)) THEN
912 CALL cp_fm_release(tddfpt_control%lumos)
913 IF (ASSOCIATED(tddfpt_control%lumos_eigenvalues)) THEN
914 DEALLOCATE (tddfpt_control%lumos_eigenvalues)
915 END IF
916 DEALLOCATE (tddfpt_control)
917 END IF
918 END SUBROUTINE tddfpt_control_release
919
920! **************************************************************************************************
921!> \brief allocate control options for Time-Dependent Density Functional Theory calculation
922!> \param tddfpt_control an object to create
923!> \par History
924!> * 05.2016 created [Sergey Chulkov]
925! **************************************************************************************************
926 SUBROUTINE tddfpt2_control_create(tddfpt_control)
927 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
928
929 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_create'
930
931 INTEGER :: handle
932
933 cpassert(.NOT. ASSOCIATED(tddfpt_control))
934 CALL timeset(routinen, handle)
935
936 ALLOCATE (tddfpt_control)
937 tddfpt_control%do_soc = .false.
938
939 CALL timestop(handle)
940 END SUBROUTINE tddfpt2_control_create
941
942! **************************************************************************************************
943!> \brief release memory allocated for TDDFT control options
944!> \param tddfpt_control an object to release
945!> \par History
946!> * 05.2016 created [Sergey Chulkov]
947! **************************************************************************************************
948 SUBROUTINE tddfpt2_control_release(tddfpt_control)
949 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
950
951 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_control_release'
952
953 INTEGER :: handle
954
955 CALL timeset(routinen, handle)
956
957 IF (ASSOCIATED(tddfpt_control)) THEN
958 DEALLOCATE (tddfpt_control)
959 END IF
960
961 CALL timestop(handle)
962 END SUBROUTINE tddfpt2_control_release
963
964! **************************************************************************************************
965!> \brief ...
966!> \param proj_mo_list ...
967! **************************************************************************************************
968 SUBROUTINE proj_mo_list_release(proj_mo_list)
969 TYPE(proj_mo_p_type), DIMENSION(:), POINTER :: proj_mo_list
970
971 INTEGER :: i, mo_ref_nbr
972
973 IF (ASSOCIATED(proj_mo_list)) THEN
974 DO i = 1, SIZE(proj_mo_list)
975 IF (ASSOCIATED(proj_mo_list(i)%proj_mo)) THEN
976 IF (ALLOCATED(proj_mo_list(i)%proj_mo%ref_mo_index)) &
977 DEALLOCATE (proj_mo_list(i)%proj_mo%ref_mo_index)
978 IF (ALLOCATED(proj_mo_list(i)%proj_mo%mo_ref)) THEN
979 DO mo_ref_nbr = 1, SIZE(proj_mo_list(i)%proj_mo%mo_ref)
980 CALL cp_fm_release(proj_mo_list(i)%proj_mo%mo_ref(mo_ref_nbr))
981 END DO
982 DEALLOCATE (proj_mo_list(i)%proj_mo%mo_ref)
983 END IF
984 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_index)) &
985 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_index)
986 IF (ALLOCATED(proj_mo_list(i)%proj_mo%td_mo_occ)) &
987 DEALLOCATE (proj_mo_list(i)%proj_mo%td_mo_occ)
988 DEALLOCATE (proj_mo_list(i)%proj_mo)
989 END IF
990 END DO
991 DEALLOCATE (proj_mo_list)
992 END IF
993 END SUBROUTINE proj_mo_list_release
994
995! **************************************************************************************************
996!> \brief ...
997!> \param efield_fields ...
998! **************************************************************************************************
999 SUBROUTINE efield_fields_release(efield_fields)
1000 TYPE(efield_p_type), DIMENSION(:), POINTER :: efield_fields
1001
1002 INTEGER :: i
1003
1004 IF (ASSOCIATED(efield_fields)) THEN
1005 DO i = 1, SIZE(efield_fields)
1006 IF (ASSOCIATED(efield_fields(i)%efield)) THEN
1007 IF (ASSOCIATED(efield_fields(i)%efield%envelop_r_vars)) THEN
1008 DEALLOCATE (efield_fields(i)%efield%envelop_r_vars)
1009 END IF
1010 IF (ASSOCIATED(efield_fields(i)%efield%envelop_i_vars)) THEN
1011 DEALLOCATE (efield_fields(i)%efield%envelop_i_vars)
1012 END IF
1013 IF (ASSOCIATED(efield_fields(i)%efield%polarisation)) &
1014 DEALLOCATE (efield_fields(i)%efield%polarisation)
1015 DEALLOCATE (efield_fields(i)%efield)
1016 END IF
1017 END DO
1018 DEALLOCATE (efield_fields)
1019 END IF
1020 END SUBROUTINE efield_fields_release
1021
1022! **************************************************************************************************
1023!> \brief ...
1024!> \param dftb_control ...
1025! **************************************************************************************************
1026 SUBROUTINE dftb_control_create(dftb_control)
1027 TYPE(dftb_control_type), POINTER :: dftb_control
1028
1029 cpassert(.NOT. ASSOCIATED(dftb_control))
1030 ALLOCATE (dftb_control)
1031
1032 NULLIFY (dftb_control%sk_pair_list)
1033 END SUBROUTINE dftb_control_create
1034
1035! **************************************************************************************************
1036!> \brief ...
1037!> \param dftb_control ...
1038! **************************************************************************************************
1039 SUBROUTINE dftb_control_release(dftb_control)
1040 TYPE(dftb_control_type), POINTER :: dftb_control
1041
1042 IF (ASSOCIATED(dftb_control)) THEN
1043 IF (ASSOCIATED(dftb_control%sk_pair_list)) THEN
1044 DEALLOCATE (dftb_control%sk_pair_list)
1045 END IF
1046 DEALLOCATE (dftb_control)
1047 END IF
1048 END SUBROUTINE dftb_control_release
1049
1050! **************************************************************************************************
1051!> \brief ...
1052!> \param xtb_control ...
1053! **************************************************************************************************
1054 SUBROUTINE xtb_control_create(xtb_control)
1055 TYPE(xtb_control_type), POINTER :: xtb_control
1056
1057 cpassert(.NOT. ASSOCIATED(xtb_control))
1058 ALLOCATE (xtb_control)
1059
1060 NULLIFY (xtb_control%kab_param)
1061 NULLIFY (xtb_control%kab_vals)
1062 NULLIFY (xtb_control%kab_types)
1063 NULLIFY (xtb_control%nonbonded)
1064
1065 END SUBROUTINE xtb_control_create
1066
1067! **************************************************************************************************
1068!> \brief ...
1069!> \param xtb_control ...
1070! **************************************************************************************************
1071 SUBROUTINE xtb_control_release(xtb_control)
1072 TYPE(xtb_control_type), POINTER :: xtb_control
1073
1074 IF (ASSOCIATED(xtb_control)) THEN
1075 IF (ASSOCIATED(xtb_control%kab_param)) THEN
1076 DEALLOCATE (xtb_control%kab_param)
1077 END IF
1078 IF (ASSOCIATED(xtb_control%kab_vals)) THEN
1079 DEALLOCATE (xtb_control%kab_vals)
1080 END IF
1081 IF (ASSOCIATED(xtb_control%kab_types)) THEN
1082 DEALLOCATE (xtb_control%kab_types)
1083 END IF
1084 IF (ASSOCIATED(xtb_control%nonbonded)) THEN
1085 CALL pair_potential_p_release(xtb_control%nonbonded)
1086 END IF
1087 DEALLOCATE (xtb_control)
1088 END IF
1089 END SUBROUTINE xtb_control_release
1090
1091! **************************************************************************************************
1092!> \brief ...
1093!> \param se_control ...
1094! **************************************************************************************************
1095 SUBROUTINE se_control_create(se_control)
1096 TYPE(semi_empirical_control_type), POINTER :: se_control
1097
1098 cpassert(.NOT. ASSOCIATED(se_control))
1099 ALLOCATE (se_control)
1100 END SUBROUTINE se_control_create
1101
1102! **************************************************************************************************
1103!> \brief ...
1104!> \param se_control ...
1105! **************************************************************************************************
1106 SUBROUTINE se_control_release(se_control)
1107 TYPE(semi_empirical_control_type), POINTER :: se_control
1108
1109 IF (ASSOCIATED(se_control)) THEN
1110 DEALLOCATE (se_control)
1111 END IF
1112 END SUBROUTINE se_control_release
1113
1114! **************************************************************************************************
1115!> \brief ...
1116!> \param admm_control ...
1117! **************************************************************************************************
1118 SUBROUTINE admm_control_create(admm_control)
1119 TYPE(admm_control_type), POINTER :: admm_control
1120
1121 cpassert(.NOT. ASSOCIATED(admm_control))
1122 ALLOCATE (admm_control)
1123
1124 END SUBROUTINE admm_control_create
1125
1126! **************************************************************************************************
1127!> \brief ...
1128!> \param admm_control ...
1129! **************************************************************************************************
1130 SUBROUTINE admm_control_release(admm_control)
1131 TYPE(admm_control_type), POINTER :: admm_control
1132
1133 IF (ASSOCIATED(admm_control)) THEN
1134 DEALLOCATE (admm_control)
1135 END IF
1136 END SUBROUTINE admm_control_release
1137
1138! **************************************************************************************************
1139!> \brief ...
1140!> \param expot_control ...
1141! **************************************************************************************************
1142 SUBROUTINE expot_control_create(expot_control)
1143 TYPE(expot_control_type), POINTER :: expot_control
1144
1145 cpassert(.NOT. ASSOCIATED(expot_control))
1146 ALLOCATE (expot_control)
1147 expot_control%read_from_cube = .false.
1148 expot_control%maxwell_solver = .false.
1149 expot_control%static = .true.
1150 expot_control%scaling_factor = 1.0_dp
1151
1152 END SUBROUTINE expot_control_create
1153
1154! **************************************************************************************************
1155!> \brief ...
1156!> \param expot_control ...
1157! **************************************************************************************************
1158 SUBROUTINE expot_control_release(expot_control)
1159 TYPE(expot_control_type), POINTER :: expot_control
1160
1161 IF (ASSOCIATED(expot_control)) THEN
1162 DEALLOCATE (expot_control)
1163 END IF
1164
1165 END SUBROUTINE expot_control_release
1166
1167! **************************************************************************************************
1168!> \brief ...
1169!> \param maxwell_control ...
1170! **************************************************************************************************
1171 SUBROUTINE maxwell_control_create(maxwell_control)
1172 TYPE(maxwell_control_type), POINTER :: maxwell_control
1173
1174 cpassert(.NOT. ASSOCIATED(maxwell_control))
1175 ALLOCATE (maxwell_control)
1176
1177 END SUBROUTINE maxwell_control_create
1178
1179! **************************************************************************************************
1180!> \brief ...
1181!> \param maxwell_control ...
1182! **************************************************************************************************
1183 SUBROUTINE maxwell_control_release(maxwell_control)
1184 TYPE(maxwell_control_type), POINTER :: maxwell_control
1185
1186 IF (ASSOCIATED(maxwell_control)) THEN
1187 DEALLOCATE (maxwell_control)
1188 END IF
1189
1190 END SUBROUTINE maxwell_control_release
1191
1192END MODULE cp_control_types
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
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::admm_control_release
subroutine, public admm_control_release(admm_control)
...
Definition cp_control_types.F:1131
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:767
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1143
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1172
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:700
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1119
cp_control_types::tddfpt_control_create
subroutine, public tddfpt_control_create(tddfpt_control)
...
Definition cp_control_types.F:895
cp_control_types::dft_control_release
subroutine, public dft_control_release(dft_control)
...
Definition cp_control_types.F:795
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
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_full_density
integer, parameter, public do_full_density
Definition input_constants.F:42
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:1036
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_cdft_types::cdft_control_release
subroutine, public cdft_control_release(cdft_control)
release the cdft_control_type
Definition qs_cdft_types.F:433
qs_cdft_types::cdft_control_create
subroutine, public cdft_control_create(cdft_control)
create the cdft_control_type
Definition qs_cdft_types.F:353
sto_ng
Definition sto_ng.F:13
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
cp_control_types::admm_control_type
Definition cp_control_types.F:287
cp_control_types::ddapc_restraint_type
Definition cp_control_types.F:258
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_control_types::dftb_control_type
Definition cp_control_types.F:100
cp_control_types::efield_type
Definition cp_control_types.F:220
cp_control_types::expot_control_type
Definition cp_control_types.F:304
cp_control_types::gapw_control_type
Definition cp_control_types.F:198
cp_control_types::maxwell_control_type
Definition cp_control_types.F:314
cp_control_types::mulliken_restraint_type
Definition cp_control_types.F:248
cp_control_types::proj_mo_type
Definition cp_control_types.F:44
cp_control_types::qs_control_type
Definition cp_control_types.F:325
cp_control_types::rtp_control_type
Definition cp_control_types.F:65
cp_control_types::s2_restraint_type
Definition cp_control_types.F:273
cp_control_types::sccs_control_type
Definition cp_control_types.F:388
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:173
cp_control_types::stda_control_type
Definition cp_control_types.F:451
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:465
cp_control_types::tddfpt_control_type
Definition cp_control_types.F:422
cp_control_types::xtb_control_type
Definition cp_control_types.F:127
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
pair_potential_types::pair_potential_p_type
Definition pair_potential_types.F:407
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:220
xas_control::xas_control_type
A type that holds controlling information for a xas calculation.
Definition xas_control.F:40