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qs_ot_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 orbital transformations
10!> \par History
11!> Added Taylor expansion based computation of the matrix functions (01.2004)
12!> added additional rotation variables for non-equivalent occupied orbs (08.2004)
13!> \author Joost VandeVondele (06.2002)
14! **************************************************************************************************
15MODULE qs_ot_types
16 USE bibliography, ONLY: vandevondele2003,&
17 weber2008,&
18 cite_reference
19 USE cp_blacs_env, ONLY: cp_blacs_env_release,&
20 cp_blacs_env_type
21 USE cp_dbcsr_api, ONLY: dbcsr_copy,&
22 dbcsr_get_info,&
23 dbcsr_init_p,&
24 dbcsr_p_type,&
25 dbcsr_release_p,&
26 dbcsr_set,&
27 dbcsr_type,&
28 dbcsr_type_no_symmetry
29 USE cp_dbcsr_contrib, ONLY: dbcsr_add_on_diag
30 USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,&
31 cp_dbcsr_m_by_n_from_template,&
32 dbcsr_allocate_matrix_set,&
33 dbcsr_deallocate_matrix_set
34 USE cp_fm_struct, ONLY: cp_fm_struct_get,&
35 cp_fm_struct_type
36 USE cp_fm_types, ONLY: cp_fm_release,&
37 cp_fm_type
38 USE input_constants, ONLY: &
39 cholesky_reduce, ls_2pnt, ls_3pnt, ls_adapt, ls_gold, ls_none, ot_algo_irac, &
40 ot_algo_taylor_or_diag, ot_chol_irac, ot_lattice_fft_auto, ot_lattice_fft_off, &
41 ot_lattice_fft_on, ot_low_rank_base_lattice_fft, ot_low_rank_base_overlap, ot_lwdn_irac, &
42 ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_lbfgs, ot_mini_sd, ot_poly_irac, &
43 ot_precond_fermi_low_rank, ot_precond_full_all, ot_precond_full_all_covariant, &
44 ot_precond_full_kinetic, ot_precond_full_single, ot_precond_full_single_inverse, &
45 ot_precond_none, ot_precond_s_inverse, ot_precond_solver_chebyshev, &
46 ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
47 ot_precond_solver_update
48 USE input_section_types, ONLY: section_vals_type,&
49 section_vals_val_get
50 USE kinds, ONLY: dp
51 USE message_passing, ONLY: mp_para_env_release,&
52 mp_para_env_type
53 USE preconditioner_types, ONLY: preconditioner_type
54#include "./base/base_uses.f90"
55
56 IMPLICIT NONE
57
58 PRIVATE
59
60 PUBLIC :: qs_ot_type
61 PUBLIC :: qs_ot_physical_secant_type
62 PUBLIC :: qs_ot_settings_type
63 PUBLIC :: qs_ot_destroy
64 PUBLIC :: qs_ot_allocate
65 PUBLIC :: qs_ot_allocate_complex_state
66 PUBLIC :: qs_ot_channel_index
67 PUBLIC :: qs_ot_check_channel_context
68 PUBLIC :: qs_ot_init
69 PUBLIC :: qs_ot_kpoint_preconditioner_solver_supported
70 PUBLIC :: qs_ot_kpoint_preconditioner_scale
71 PUBLIC :: qs_ot_kpoint_preconditioner_supported
72 PUBLIC :: qs_ot_number_of_channels
73 PUBLIC :: qs_ot_settings_init
74 PUBLIC :: qs_ot_set_context
75 PUBLIC :: ot_readwrite_input
76
77! **************************************************************************************************
78!> \brief notice, this variable needs to be copyable, needed for spins as e.g. in qs_ot_scf
79! **************************************************************************************************
80 TYPE qs_ot_settings_type
81 LOGICAL :: do_rotation = .false., do_ener = .false.
82 LOGICAL :: ks = .false.
83 CHARACTER(LEN=4) :: ot_method = ""
84 CHARACTER(LEN=3) :: ot_algorithm = ""
85 CHARACTER(LEN=4) :: line_search_method = ""
86 CHARACTER(LEN=20) :: preconditioner_name = ""
87 INTEGER :: preconditioner_type = -1
88 CHARACTER(LEN=20) :: low_rank_base_name = ""
89 INTEGER :: low_rank_base = ot_low_rank_base_overlap
90 CHARACTER(LEN=20) :: lattice_fft_name = ""
91 INTEGER :: lattice_fft = ot_lattice_fft_off
92 INTEGER :: lattice_fft_local_cells = 0
93 INTEGER :: cholesky_type = -1
94 INTEGER :: ot_state = 0
95 CHARACTER(LEN=20) :: precond_solver_name = ""
96 INTEGER :: precond_solver_type = -1
97 INTEGER :: chebyshev_degree = 8
98 INTEGER :: fermi_low_rank_max_rank = 48
99 LOGICAL :: safer_diis = .false.
100 REAL(kind=dp) :: ds_min = -1.0_dp
101 REAL(kind=dp) :: energy_gap = -1.0_dp
102 INTEGER :: diis_m = -1
103 REAL(kind=dp) :: lbfgs_curvature_tol = 1.0e-4_dp
104 LOGICAL :: lbfgs_damping = .true.
105 INTEGER :: max_scf_diis = 0
106 REAL(kind=dp) :: gold_target = -1.0_dp
107 REAL(kind=dp) :: eps_taylor = -1.0_dp ! minimum accuracy of Taylor expansion
108 INTEGER :: max_taylor = -1 ! maximum order of Taylor expansion before switching to diagonalization
109 INTEGER :: irac_degree = -1 ! used to control the refinement polynomial degree
110 INTEGER :: max_irac = -1 ! maximum number of iteration for refinement
111 REAL(kind=dp) :: eps_irac = -1.0_dp ! target accuracy for refinement
112 REAL(kind=dp) :: eps_irac_quick_exit = -1.0_dp
113 REAL(kind=dp) :: eps_irac_filter_matrix = -1.0_dp
114 REAL(kind=dp) :: eps_irac_switch = -1.0_dp
115 LOGICAL :: on_the_fly_loc = .false.
116 CHARACTER(LEN=4) :: ortho_irac = ""
117 LOGICAL :: occupation_preconditioner = .false., add_nondiag_energy = .false.
118 REAL(kind=dp) :: nondiag_energy_strength = -1.0_dp
119 REAL(kind=dp) :: broyden_beta = -1.0_dp, broyden_gamma = -1.0_dp, broyden_sigma = -1.0_dp
120 REAL(kind=dp) :: broyden_eta = -1.0_dp, broyden_omega = -1.0_dp, broyden_sigma_decrease = -1.0_dp
121 REAL(kind=dp) :: broyden_sigma_min = -1.0_dp
122 LOGICAL :: broyden_forget_history = .false., broyden_adaptive_sigma = .false.
123 LOGICAL :: broyden_enable_flip = .false.
124 END TYPE qs_ot_settings_type
125
126! **************************************************************************************************
127!> \brief bounded physical endpoint history for one spin density at one K point
128! **************************************************************************************************
129 TYPE qs_ot_physical_secant_type
130 TYPE(cp_fm_type), POINTER :: c0 => null(), c0_im => null()
131 TYPE(cp_fm_type), POINTER :: h0 => null(), h0_im => null()
132 TYPE(cp_fm_type), POINTER :: c_previous => null(), c_previous_im => null()
133 TYPE(cp_fm_type), POINTER :: y_previous => null(), y_previous_im => null()
134 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: occupation0, occupation_previous
135 LOGICAL :: reference_valid = .false., secant_valid = .false.
136 END TYPE qs_ot_physical_secant_type
137
138! **************************************************************************************************
139 TYPE qs_ot_type
140 ! this sets the method to be used
141 TYPE(qs_ot_settings_type) :: settings = qs_ot_settings_type()
142 LOGICAL :: restricted = .false.
143 INTEGER :: spin_index = 0, kpoint_index = 0, local_kpoint_index = 0
144 REAL(kind=dp) :: kpoint_weight = 1.0_dp
145 LOGICAL :: has_kpoint_context = .false.
146 LOGICAL :: state_allocated = .false.
147 LOGICAL :: has_complex_kpoint_state = .false.
148
149 ! first part of the variables, for occupied subspace invariant optimisation
150
151 ! add a preconditioner matrix. should be symmetric and positive definite
152 ! the type of this matrix might change in the future
153 TYPE(preconditioner_type), POINTER :: preconditioner => null()
154
155 ! these will/might change during iterations
156
157 ! OT / TOD
158 TYPE(dbcsr_type), POINTER :: matrix_p => null(), matrix_p_im => null()
159 TYPE(dbcsr_type), POINTER :: matrix_r => null(), matrix_r_im => null()
160 TYPE(dbcsr_type), POINTER :: matrix_sinp => null(), matrix_sinp_im => null()
161 TYPE(dbcsr_type), POINTER :: matrix_cosp => null(), matrix_cosp_im => null()
162 TYPE(dbcsr_type), POINTER :: matrix_sinp_b => null()
163 TYPE(dbcsr_type), POINTER :: matrix_cosp_b => null()
164 TYPE(dbcsr_type), POINTER :: matrix_buf1 => null(), matrix_buf1_im => null()
165 TYPE(dbcsr_type), POINTER :: matrix_buf2 => null(), matrix_buf2_im => null()
166 TYPE(dbcsr_type), POINTER :: matrix_buf3 => null(), matrix_buf3_im => null()
167 TYPE(dbcsr_type), POINTER :: matrix_buf4 => null(), matrix_buf4_im => null()
168 TYPE(dbcsr_type), POINTER :: matrix_os => null(), matrix_os_im => null()
169 TYPE(dbcsr_type), POINTER :: matrix_buf1_ortho => null(), matrix_buf1_ortho_im => null()
170 TYPE(dbcsr_type), POINTER :: matrix_buf2_ortho => null(), matrix_buf2_ortho_im => null()
171 TYPE(dbcsr_type), POINTER :: matrix_tmp_ortho => null()
172 TYPE(dbcsr_type), POINTER :: matrix_buf_nk => null(), matrix_buf_nk_im => null(), &
173 matrix_tmp_nk => null()
174
175 REAL(kind=dp), DIMENSION(:), POINTER :: evals => null()
176 REAL(kind=dp), DIMENSION(:), POINTER :: dum => null()
177
178 ! matrix os valid
179 LOGICAL :: os_valid = .false.
180
181 ! for efficient/parallel writing to the blacs_matrix
182 TYPE(mp_para_env_type), POINTER :: para_env => null()
183 TYPE(cp_blacs_env_type), POINTER :: blacs_env => null()
184
185 ! mo-like vectors
186 TYPE(dbcsr_type), POINTER :: matrix_c0 => null(), matrix_sc0 => null(), matrix_psc0 => null()
187 TYPE(dbcsr_type), POINTER :: matrix_c0_im => null(), matrix_sc0_im => null(), matrix_psc0_im => null()
188
189 ! OT / IR
190 TYPE(dbcsr_type), POINTER :: buf1_k_k_nosym => null(), buf2_k_k_nosym => null(), &
191 buf3_k_k_nosym => null(), buf4_k_k_nosym => null(), &
192 buf1_k_k_sym => null(), buf2_k_k_sym => null(), &
193 buf3_k_k_sym => null(), buf4_k_k_sym => null(), &
194 p_k_k_sym => null(), buf1_n_k => null(), buf1_n_k_dp => null()
195
196 ! only here for the ease of programming. These will have to be supplied
197 ! explicitly at all times
198 TYPE(dbcsr_type), POINTER :: matrix_x => null(), matrix_sx => null(), matrix_gx => null()
199 TYPE(dbcsr_type), POINTER :: matrix_x_im => null(), matrix_sx_im => null(), matrix_gx_im => null()
200 TYPE(dbcsr_type), POINTER :: matrix_preconditioned_gx => null(), &
201 matrix_preconditioned_gx_im => null()
202 TYPE(dbcsr_type), POINTER :: matrix_response_gx => null(), matrix_response_gx_im => null()
203 TYPE(dbcsr_type), POINTER :: matrix_mermin_g0 => null(), matrix_mermin_g0_im => null()
204 TYPE(dbcsr_type), POINTER :: matrix_ref_inv_sqrt => null(), matrix_ref_inv_sqrt_im => null()
205 ! ROKS shares one orbital channel between two physical spin-density histories.
206 TYPE(qs_ot_physical_secant_type), DIMENSION(2) :: mermin_physical
207 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ener_mermin_g0
208 LOGICAL :: mermin_gradient_ref_valid = .false.
209 TYPE(dbcsr_type), POINTER :: matrix_dx => null(), matrix_gx_old => null()
210 TYPE(dbcsr_type), POINTER :: matrix_dx_im => null(), matrix_gx_old_im => null()
211
212 LOGICAL :: use_gx_old = .false., use_dx = .false.
213
214 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h_e => null(), matrix_h_x => null()
215 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h_e_im => null(), matrix_h_x_im => null()
216 REAL(kind=dp), DIMENSION(:), POINTER :: lbfgs_rho => null(), lbfgs_yy => null()
217 REAL(kind=dp), DIMENSION(:), POINTER :: lbfgs_sy_rotation => null(), &
218 lbfgs_yy_rotation => null()
219
220 REAL(kind=dp), DIMENSION(:, :), POINTER :: ls_diis => null()
221 REAL(kind=dp), DIMENSION(:, :), POINTER :: lss_diis => null()
222 REAL(kind=dp), DIMENSION(:), POINTER :: c_diis => null()
223 REAL(kind=dp), DIMENSION(:), POINTER :: c_broy => null()
224 REAL(kind=dp), DIMENSION(:), POINTER :: energy_h => null()
225 INTEGER, DIMENSION(:), POINTER :: ipivot => null()
226
227 REAL(kind=dp) :: ot_pos(53) = -1.0_dp, ot_energy(53) = -1.0_dp, ot_grad(53) = -1.0_dp ! HARD LIMIT FOR THE LS
228 INTEGER :: line_search_left = -1, line_search_right = -1, line_search_mid = -1
229 INTEGER :: line_search_count = -1
230 LOGICAL :: line_search_might_be_done = .false.
231 REAL(kind=dp) :: delta = -1.0_dp, gnorm = -1.0_dp, gnorm_old = -1.0_dp, etotal = -1.0_dp, gradient = -1.0_dp
232 LOGICAL :: energy_only = .false.
233 INTEGER :: diis_iter = -1
234 CHARACTER(LEN=8) :: ot_method_full = ""
235 INTEGER :: ot_count = -1
236 REAL(kind=dp) :: ds_min = -1.0_dp
237 REAL(kind=dp) :: broyden_adaptive_sigma = -1.0_dp
238
239 LOGICAL :: do_taylor = .false.
240 INTEGER :: taylor_order = -1
241 REAL(kind=dp) :: largest_eval_upper_bound = -1.0_dp
242
243 ! second part of the variables, if an explicit rotation is required as well
244 TYPE(dbcsr_type), POINTER :: rot_mat_u => null() ! rotation matrix
245 TYPE(dbcsr_type), POINTER :: rot_mat_u_im => null() ! imaginary part at complex k points
246 TYPE(dbcsr_type), POINTER :: rot_mat_x => null() ! antisymmetric matrix that parametrises rot_matrix_u
247 TYPE(dbcsr_type), POINTER :: rot_mat_x_im => null() ! symmetric imaginary generator component
248 TYPE(dbcsr_type), POINTER :: rot_mat_dedu => null() ! derivative of the total energy wrt to u
249 TYPE(dbcsr_type), POINTER :: rot_mat_dedu_im => null()
250 TYPE(dbcsr_type), POINTER :: rot_mat_chc => null() ! for convencience, the matrix c^T H c
251 TYPE(dbcsr_type), POINTER :: rot_mat_chc_im => null()
252
253 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_e => null()
254 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_x => null()
255 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_e_im => null()
256 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_x_im => null()
257 TYPE(dbcsr_type), POINTER :: rot_mat_gx => null()
258 TYPE(dbcsr_type), POINTER :: rot_mat_gx_im => null()
259 TYPE(dbcsr_type), POINTER :: rot_mat_response_gx => null()
260 TYPE(dbcsr_type), POINTER :: rot_mat_response_gx_im => null()
261 TYPE(dbcsr_type), POINTER :: rot_mat_mermin_g0 => null()
262 TYPE(dbcsr_type), POINTER :: rot_mat_mermin_g0_im => null()
263 TYPE(dbcsr_type), POINTER :: rot_mat_gx_old => null()
264 TYPE(dbcsr_type), POINTER :: rot_mat_gx_old_im => null()
265 TYPE(dbcsr_type), POINTER :: rot_mat_dx => null()
266 TYPE(dbcsr_type), POINTER :: rot_mat_dx_im => null()
267
268 REAL(kind=dp), DIMENSION(:), POINTER :: rot_mat_evals => null()
269 TYPE(dbcsr_type), POINTER :: rot_mat_evec_re => null()
270 TYPE(dbcsr_type), POINTER :: rot_mat_evec_im => null()
271 LOGICAL :: rotation_response_valid = .false.
272 LOGICAL :: response_candidate_pending = .false.
273 LOGICAL :: response_shadow_pending = .false.
274 INTEGER :: response_candidate_directions = 0
275 INTEGER :: response_candidate_good_samples = 0
276 INTEGER :: response_candidate_cooldown = 0
277 INTEGER :: response_shadow_good_samples = 0
278 REAL(kind=dp) :: response_model_curvature = 0.0_dp
279 REAL(kind=dp) :: response_shadow_curvature = 0.0_dp
280 LOGICAL :: response_hxc_direction_valid = .false.
281 REAL(kind=dp) :: response_reference_energy = 0.0_dp
282 REAL(kind=dp) :: response_reference_residual = 0.0_dp
283 REAL(kind=dp) :: response_predicted_slope = 0.0_dp
284 REAL(kind=dp) :: response_predicted_curvature = 0.0_dp
285
286 ! third part of the variables, if we need to optimize orbital energies
287 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_x => null()
288 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_rayleigh => null()
289 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_dx => null()
290 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_gx => null()
291 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_preconditioned_gx => null()
292 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_response_gx => null()
293 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_gx_old => null()
294 REAL(kind=dp), POINTER, DIMENSION(:, :) :: ener_h_e => null()
295 REAL(kind=dp), POINTER, DIMENSION(:, :) :: ener_h_x => null()
296 END TYPE qs_ot_type
297
298 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'qs_ot_types'
299
300CONTAINS
301
302! **************************************************************************************************
303!> \brief sets default values for the settings type
304!> \param settings ...
305!> \par History
306!> 10.2004 created [Joost VandeVondele]
307! **************************************************************************************************
308 SUBROUTINE qs_ot_settings_init(settings)
309 TYPE(qs_ot_settings_type) :: settings
310
311 settings%ot_method = "CG"
312 settings%ot_algorithm = "TOD"
313 settings%diis_m = 7
314 settings%lbfgs_curvature_tol = 1.0e-4_dp
315 settings%lbfgs_damping = .true.
316 settings%preconditioner_name = "FULL_KINETIC"
317 settings%preconditioner_type = ot_precond_full_kinetic
318 settings%low_rank_base_name = "OVERLAP_INVERSE"
319 settings%low_rank_base = ot_low_rank_base_overlap
320 settings%lattice_fft_name = "OFF"
321 settings%lattice_fft = ot_lattice_fft_off
322 settings%lattice_fft_local_cells = 0
323 settings%cholesky_type = cholesky_reduce
324 settings%precond_solver_name = "CHOLESKY_INVERSE"
325 settings%precond_solver_type = ot_precond_solver_inv_chol
326 settings%chebyshev_degree = 8
327 settings%fermi_low_rank_max_rank = 48
328 settings%line_search_method = "2PNT"
329 settings%ds_min = 0.15_dp
330 settings%safer_diis = .true.
331 settings%energy_gap = 0.2_dp
332 settings%eps_taylor = 1.0e-16_dp
333 settings%max_taylor = 4
334 settings%gold_target = 0.01_dp
335 settings%do_rotation = .false.
336 settings%do_ener = .false.
337 settings%irac_degree = 4
338 settings%max_irac = 50
339 settings%max_scf_diis = 0
340 settings%eps_irac = 1.0e-10_dp
341 settings%eps_irac_quick_exit = 1.0e-5_dp
342 settings%eps_irac_switch = 1.0e-2_dp
343 settings%eps_irac_filter_matrix = 0.0_dp
344 settings%on_the_fly_loc = .false.
345 settings%ortho_irac = "CHOL"
346 settings%ks = .true.
347 settings%occupation_preconditioner = .false.
348 settings%add_nondiag_energy = .false.
349 settings%nondiag_energy_strength = 0.0_dp
350
351 END SUBROUTINE qs_ot_settings_init
352
353! **************************************************************************************************
354!> \brief label an OT environment by spin and optional irreducible k-point context
355!> \param qs_ot_env ...
356!> \param spin_index ...
357!> \param kpoint_index ...
358!> \param local_kpoint_index ...
359!> \param kpoint_weight ...
360! **************************************************************************************************
361 SUBROUTINE qs_ot_set_context(qs_ot_env, spin_index, kpoint_index, local_kpoint_index, kpoint_weight)
362 TYPE(qs_ot_type) :: qs_ot_env
363 INTEGER, INTENT(IN), OPTIONAL :: spin_index, kpoint_index, &
364 local_kpoint_index
365 REAL(kind=dp), INTENT(IN), OPTIONAL :: kpoint_weight
366
367 IF (PRESENT(spin_index)) qs_ot_env%spin_index = spin_index
368 IF (PRESENT(kpoint_index)) qs_ot_env%kpoint_index = kpoint_index
369 IF (PRESENT(local_kpoint_index)) qs_ot_env%local_kpoint_index = local_kpoint_index
370 IF (PRESENT(kpoint_weight)) qs_ot_env%kpoint_weight = kpoint_weight
371 qs_ot_env%has_kpoint_context = PRESENT(kpoint_index) .OR. PRESENT(local_kpoint_index)
372
373 END SUBROUTINE qs_ot_set_context
374
375! **************************************************************************************************
376!> \brief number of OT optimization channels for spin and k-point resolved state
377!> \param nspin ...
378!> \param nkpoint ...
379!> \param restricted ...
380!> \return ...
381! **************************************************************************************************
382 INTEGER FUNCTION qs_ot_number_of_channels(nspin, nkpoint, restricted)
383 INTEGER, INTENT(IN) :: nspin
384 INTEGER, INTENT(IN), OPTIONAL :: nkpoint
385 LOGICAL, INTENT(IN), OPTIONAL :: restricted
386
387 INTEGER :: nkpoint_eff, nspin_eff
388
389 nspin_eff = nspin
390 IF (PRESENT(restricted)) THEN
391 IF (restricted) nspin_eff = 1
392 END IF
393 nkpoint_eff = 1
394 IF (PRESENT(nkpoint)) nkpoint_eff = nkpoint
395
396 cpassert(nspin_eff >= 1)
397 cpassert(nkpoint_eff >= 1)
398 qs_ot_number_of_channels = nspin_eff*nkpoint_eff
399
400 END FUNCTION qs_ot_number_of_channels
401
402! **************************************************************************************************
403!> \brief Return whether a preconditioner is implemented for complex k-point OT.
404!> \param preconditioner_type selected OT preconditioner
405!> \param use_real_wfn whether the k-point channel stores a real wavefunction
406!> \return ...
407! **************************************************************************************************
408 PURE ELEMENTAL FUNCTION qs_ot_kpoint_preconditioner_supported(preconditioner_type, use_real_wfn) &
409 result(supported)
410 INTEGER, INTENT(IN) :: preconditioner_type
411 LOGICAL, INTENT(IN) :: use_real_wfn
412 LOGICAL :: supported
413
414 supported = .false.
415 IF (.NOT. use_real_wfn) THEN
416 supported = preconditioner_type == ot_precond_none .OR. &
417 preconditioner_type == ot_precond_fermi_low_rank .OR. &
418 preconditioner_type == ot_precond_full_all .OR. &
419 preconditioner_type == ot_precond_full_single .OR. &
420 preconditioner_type == ot_precond_full_all_covariant .OR. &
421 preconditioner_type == ot_precond_full_single_inverse .OR. &
422 preconditioner_type == ot_precond_full_kinetic .OR. &
423 preconditioner_type == ot_precond_s_inverse
424 END IF
425
426 END FUNCTION qs_ot_kpoint_preconditioner_supported
427
428! **************************************************************************************************
429!> \brief Return whether a solver is implemented for a complex k-point OT preconditioner.
430!> \param preconditioner_type selected OT preconditioner
431!> \param solver_type selected preconditioner solver
432!> \param use_real_wfn whether the k-point channel stores a real wavefunction
433!> \return ...
434! **************************************************************************************************
435 PURE ELEMENTAL FUNCTION qs_ot_kpoint_preconditioner_solver_supported( &
436 preconditioner_type, solver_type, use_real_wfn) RESULT(supported)
437 INTEGER, INTENT(IN) :: preconditioner_type, solver_type
438 LOGICAL, INTENT(IN) :: use_real_wfn
439 LOGICAL :: supported
440
441 supported = qs_ot_kpoint_preconditioner_supported(preconditioner_type, use_real_wfn)
442 IF (.NOT. supported) RETURN
443 IF (preconditioner_type == ot_precond_fermi_low_rank .OR. &
444 preconditioner_type == ot_precond_full_all .OR. &
445 preconditioner_type == ot_precond_full_all_covariant .OR. &
446 preconditioner_type == ot_precond_full_single) THEN
447 supported = solver_type == ot_precond_solver_default
448 ELSE IF (preconditioner_type == ot_precond_full_single_inverse .OR. &
449 preconditioner_type == ot_precond_full_kinetic .OR. &
450 preconditioner_type == ot_precond_s_inverse) THEN
451 supported = solver_type == ot_precond_solver_default .OR. &
452 solver_type == ot_precond_solver_inv_chol
453 END IF
454
455 END FUNCTION qs_ot_kpoint_preconditioner_solver_supported
456
457! **************************************************************************************************
458!> \brief Scale an inverse k-point Hessian block consistently with its irreducible weight.
459!> \param kpoint_weight positive irreducible k-point weight
460!> \return ...
461! **************************************************************************************************
462 PURE ELEMENTAL REAL(KIND=dp) FUNCTION qs_ot_kpoint_preconditioner_scale(kpoint_weight)
463 REAL(kind=dp), INTENT(IN) :: kpoint_weight
464
465 qs_ot_kpoint_preconditioner_scale = 1.0_dp/kpoint_weight
466
467 END FUNCTION qs_ot_kpoint_preconditioner_scale
468
469! **************************************************************************************************
470!> \brief flat OT channel index for a spin/k-point pair
471!> \param ispin ...
472!> \param ikpoint ...
473!> \param nspin ...
474!> \return ...
475! **************************************************************************************************
476 INTEGER FUNCTION qs_ot_channel_index(ispin, ikpoint, nspin)
477 INTEGER, INTENT(IN) :: ispin, ikpoint, nspin
478
479 cpassert(ispin >= 1)
480 cpassert(ikpoint >= 1)
481 cpassert(nspin >= 1)
482 cpassert(ispin <= nspin)
483 qs_ot_channel_index = (ikpoint - 1)*nspin + ispin
484
485 END FUNCTION qs_ot_channel_index
486
487! **************************************************************************************************
488!> \brief validate the flat OT channel identity for spin and optional irreducible k-points
489!> \param qs_ot_env ...
490!> \param nspin ...
491!> \param nkpoint ...
492!> \param restricted ...
493!> \param require_kpoint ...
494!> \param kp_range ...
495!> \param wkp ...
496!> \param require_local_state ...
497!> \param require_complex_state ...
498! **************************************************************************************************
499 SUBROUTINE qs_ot_check_channel_context(qs_ot_env, nspin, nkpoint, restricted, require_kpoint, &
500 kp_range, wkp, require_local_state, require_complex_state)
501 TYPE(qs_ot_type), DIMENSION(:), INTENT(IN) :: qs_ot_env
502 INTEGER, INTENT(IN) :: nspin
503 INTEGER, INTENT(IN), OPTIONAL :: nkpoint
504 LOGICAL, INTENT(IN), OPTIONAL :: restricted, require_kpoint
505 INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: kp_range
506 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: wkp
507 LOGICAL, INTENT(IN), OPTIONAL :: require_local_state, &
508 require_complex_state
509
510 INTEGER :: expected_local_kpoint, ikpoint, ispin, &
511 nkpoint_eff, nspin_eff, ot_channel
512 LOGICAL :: check_complex_state, &
513 check_kpoint_context, &
514 check_local_state, check_weights, &
515 context_ok, restricted_eff
516 REAL(kind=dp) :: weight_tol
517
518 nkpoint_eff = 1
519 IF (PRESENT(nkpoint)) nkpoint_eff = nkpoint
520 nspin_eff = nspin
521 restricted_eff = .false.
522 IF (PRESENT(restricted)) THEN
523 restricted_eff = restricted
524 IF (restricted_eff) nspin_eff = 1
525 END IF
526
527 check_kpoint_context = (nkpoint_eff > 1)
528 IF (PRESENT(require_kpoint)) check_kpoint_context = require_kpoint
529 check_weights = .false.
530 IF (PRESENT(wkp)) check_weights = ASSOCIATED(wkp)
531 check_local_state = .false.
532 IF (PRESENT(require_local_state)) check_local_state = require_local_state
533 check_complex_state = .false.
534 IF (PRESENT(require_complex_state)) check_complex_state = require_complex_state
535
536 context_ok = (SIZE(qs_ot_env) == qs_ot_number_of_channels(nspin, &
537 nkpoint=nkpoint_eff, &
538 restricted=restricted_eff))
539 cpassert(context_ok)
540 DO ikpoint = 1, nkpoint_eff
541 expected_local_kpoint = 0
542 IF (PRESENT(kp_range)) THEN
543 IF (ikpoint >= kp_range(1) .AND. ikpoint <= kp_range(2)) THEN
544 expected_local_kpoint = ikpoint - kp_range(1) + 1
545 END IF
546 END IF
547 DO ispin = 1, nspin_eff
548 ot_channel = qs_ot_channel_index(ispin, ikpoint, nspin_eff)
549 cpassert(qs_ot_env(ot_channel)%spin_index == ispin)
550 IF (check_kpoint_context) THEN
551 cpassert(qs_ot_env(ot_channel)%has_kpoint_context)
552 cpassert(qs_ot_env(ot_channel)%kpoint_index == ikpoint)
553 IF (PRESENT(kp_range)) THEN
554 context_ok = (qs_ot_env(ot_channel)%local_kpoint_index == expected_local_kpoint)
555 cpassert(context_ok)
556 END IF
557 IF (check_weights) THEN
558 weight_tol = 1000.0_dp*epsilon(1.0_dp)*max(1.0_dp, abs(wkp(ikpoint)))
559 context_ok = (abs(qs_ot_env(ot_channel)%kpoint_weight - wkp(ikpoint)) <= weight_tol)
560 cpassert(context_ok)
561 END IF
562 END IF
563 IF (check_local_state) THEN
564 IF (expected_local_kpoint > 0 .OR. .NOT. PRESENT(kp_range)) THEN
565 cpassert(qs_ot_env(ot_channel)%state_allocated)
566 IF (check_complex_state) THEN
567 cpassert(qs_ot_env(ot_channel)%has_complex_kpoint_state)
568 END IF
569 ELSE
570 cpassert(.NOT. qs_ot_env(ot_channel)%state_allocated)
571 END IF
572 END IF
573 END DO
574 END DO
575
576 END SUBROUTINE qs_ot_check_channel_context
577
578! **************************************************************************************************
579!> \brief init matrices, needs c0 and sc0 so that c0*sc0=1
580!> \param qs_ot_env ...
581! **************************************************************************************************
582 SUBROUTINE qs_ot_init(qs_ot_env)
583 TYPE(qs_ot_type) :: qs_ot_env
584
585 qs_ot_env%OT_energy(:) = 0.0_dp
586 qs_ot_env%OT_pos(:) = 0.0_dp
587 qs_ot_env%OT_grad(:) = 0.0_dp
588 qs_ot_env%line_search_count = 0
589
590 qs_ot_env%energy_only = .false.
591 qs_ot_env%gnorm_old = 1.0_dp
592 qs_ot_env%diis_iter = 0
593 qs_ot_env%ds_min = qs_ot_env%settings%ds_min
594 qs_ot_env%os_valid = .false.
595
596 CALL dbcsr_set(qs_ot_env%matrix_gx, 0.0_dp)
597 IF (ASSOCIATED(qs_ot_env%matrix_gx_im)) THEN
598 CALL dbcsr_set(qs_ot_env%matrix_gx_im, 0.0_dp)
599 END IF
600 IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx)) THEN
601 CALL dbcsr_set(qs_ot_env%matrix_preconditioned_gx, 0.0_dp)
602 END IF
603 IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx_im)) THEN
604 CALL dbcsr_set(qs_ot_env%matrix_preconditioned_gx_im, 0.0_dp)
605 END IF
606 IF (ASSOCIATED(qs_ot_env%matrix_response_gx)) CALL dbcsr_set(qs_ot_env%matrix_response_gx, 0.0_dp)
607 IF (ASSOCIATED(qs_ot_env%matrix_response_gx_im)) THEN
608 CALL dbcsr_set(qs_ot_env%matrix_response_gx_im, 0.0_dp)
609 END IF
610 IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0)) CALL dbcsr_set(qs_ot_env%matrix_mermin_g0, 0.0_dp)
611 IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0_im)) THEN
612 CALL dbcsr_set(qs_ot_env%matrix_mermin_g0_im, 0.0_dp)
613 END IF
614 qs_ot_env%mermin_gradient_ref_valid = .false.
615
616 IF (qs_ot_env%use_dx) THEN
617 CALL dbcsr_set(qs_ot_env%matrix_dx, 0.0_dp)
618 END IF
619 IF (qs_ot_env%use_dx .AND. ASSOCIATED(qs_ot_env%matrix_dx_im)) THEN
620 CALL dbcsr_set(qs_ot_env%matrix_dx_im, 0.0_dp)
621 END IF
622
623 IF (qs_ot_env%use_gx_old) THEN
624 CALL dbcsr_set(qs_ot_env%matrix_gx_old, 0.0_dp)
625 END IF
626 IF (qs_ot_env%use_gx_old .AND. ASSOCIATED(qs_ot_env%matrix_gx_old_im)) THEN
627 CALL dbcsr_set(qs_ot_env%matrix_gx_old_im, 0.0_dp)
628 END IF
629
630 IF (qs_ot_env%settings%ot_method == "LBFG") THEN
631 qs_ot_env%lbfgs_rho = 0.0_dp
632 qs_ot_env%lbfgs_yy = 0.0_dp
633 qs_ot_env%lbfgs_sy_rotation = 0.0_dp
634 qs_ot_env%lbfgs_yy_rotation = 0.0_dp
635 END IF
636
637 IF (qs_ot_env%settings%do_rotation) THEN
638 CALL dbcsr_set(qs_ot_env%rot_mat_u, 0.0_dp)
639 CALL dbcsr_add_on_diag(qs_ot_env%rot_mat_u, 1.0_dp)
640 CALL dbcsr_set(qs_ot_env%rot_mat_x, 0.0_dp)
641 CALL dbcsr_set(qs_ot_env%rot_mat_dedu, 0.0_dp)
642 CALL dbcsr_set(qs_ot_env%rot_mat_chc, 0.0_dp)
643 CALL dbcsr_set(qs_ot_env%rot_mat_gx, 0.0_dp)
644 IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx)) THEN
645 CALL dbcsr_set(qs_ot_env%rot_mat_response_gx, 0.0_dp)
646 END IF
647 IF (ASSOCIATED(qs_ot_env%rot_mat_u_im)) CALL dbcsr_set(qs_ot_env%rot_mat_u_im, 0.0_dp)
648 IF (ASSOCIATED(qs_ot_env%rot_mat_x_im)) CALL dbcsr_set(qs_ot_env%rot_mat_x_im, 0.0_dp)
649 IF (ASSOCIATED(qs_ot_env%rot_mat_dedu_im)) CALL dbcsr_set(qs_ot_env%rot_mat_dedu_im, 0.0_dp)
650 IF (ASSOCIATED(qs_ot_env%rot_mat_chc_im)) CALL dbcsr_set(qs_ot_env%rot_mat_chc_im, 0.0_dp)
651 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_im)) CALL dbcsr_set(qs_ot_env%rot_mat_gx_im, 0.0_dp)
652 IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx_im)) THEN
653 CALL dbcsr_set(qs_ot_env%rot_mat_response_gx_im, 0.0_dp)
654 END IF
655 IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0)) THEN
656 CALL dbcsr_set(qs_ot_env%rot_mat_mermin_g0, 0.0_dp)
657 END IF
658 IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0_im)) THEN
659 CALL dbcsr_set(qs_ot_env%rot_mat_mermin_g0_im, 0.0_dp)
660 END IF
661 qs_ot_env%rotation_response_valid = .false.
662 qs_ot_env%response_candidate_pending = .false.
663 qs_ot_env%response_shadow_pending = .false.
664 qs_ot_env%response_candidate_directions = 0
665 qs_ot_env%response_candidate_good_samples = 0
666 qs_ot_env%response_candidate_cooldown = 0
667 qs_ot_env%response_shadow_good_samples = 0
668 qs_ot_env%response_model_curvature = 0.0_dp
669 qs_ot_env%response_shadow_curvature = 0.0_dp
670 qs_ot_env%response_hxc_direction_valid = .false.
671 qs_ot_env%response_reference_energy = 0.0_dp
672 qs_ot_env%response_reference_residual = 0.0_dp
673 qs_ot_env%response_predicted_slope = 0.0_dp
674 qs_ot_env%response_predicted_curvature = 0.0_dp
675 IF (qs_ot_env%use_dx) THEN
676 CALL dbcsr_set(qs_ot_env%rot_mat_dx, 0.0_dp)
677 IF (ASSOCIATED(qs_ot_env%rot_mat_dx_im)) CALL dbcsr_set(qs_ot_env%rot_mat_dx_im, 0.0_dp)
678 END IF
679 IF (qs_ot_env%use_gx_old) THEN
680 CALL dbcsr_set(qs_ot_env%rot_mat_gx_old, 0.0_dp)
681 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old_im)) CALL dbcsr_set(qs_ot_env%rot_mat_gx_old_im, 0.0_dp)
682 END IF
683 END IF
684 IF (qs_ot_env%settings%do_ener) THEN
685 qs_ot_env%ener_rayleigh(:) = 0.0_dp
686 qs_ot_env%ener_gx(:) = 0.0_dp
687 IF (ASSOCIATED(qs_ot_env%ener_preconditioned_gx)) THEN
688 qs_ot_env%ener_preconditioned_gx(:) = 0.0_dp
689 END IF
690 IF (ASSOCIATED(qs_ot_env%ener_response_gx)) qs_ot_env%ener_response_gx(:) = 0.0_dp
691 IF (ALLOCATED(qs_ot_env%ener_mermin_g0)) qs_ot_env%ener_mermin_g0(:) = 0.0_dp
692 IF (qs_ot_env%use_dx) THEN
693 qs_ot_env%ener_dx(:) = 0.0_dp
694 END IF
695 IF (qs_ot_env%use_gx_old) THEN
696 qs_ot_env%ener_gx_old(:) = 0.0_dp
697 END IF
698 END IF
699
700 END SUBROUTINE qs_ot_init
701
702! **************************************************************************************************
703!> \brief allocates the data in qs_ot_env, for a calculation with fm_struct_ref
704!> ortho_k allows for specifying an additional orthogonal subspace (i.e. c will
705!> be kept orthogonal provided c0 was, used in qs_ot_eigensolver)
706!> \param qs_ot_env ...
707!> \param matrix_s ...
708!> \param fm_struct_ref ...
709!> \param ortho_k ...
710!> \param energy_dimension number of auxiliary energy variables, defaults to the orbital count
711! **************************************************************************************************
712 SUBROUTINE qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k, energy_dimension)
713 TYPE(qs_ot_type) :: qs_ot_env
714 TYPE(dbcsr_type), POINTER :: matrix_s
715 TYPE(cp_fm_struct_type), POINTER :: fm_struct_ref
716 INTEGER, OPTIONAL :: ortho_k, energy_dimension
717
718 INTEGER :: i, k, m_diis, my_energy_dimension, &
719 my_ortho_k, n, ncoef, nhistory
720 TYPE(cp_blacs_env_type), POINTER :: context
721 TYPE(mp_para_env_type), POINTER :: para_env
722
723 CALL cite_reference(vandevondele2003)
724
725 cpassert(.NOT. qs_ot_env%state_allocated)
726 qs_ot_env%has_complex_kpoint_state = .false.
727 NULLIFY (qs_ot_env%preconditioner)
728 NULLIFY (qs_ot_env%matrix_psc0)
729 NULLIFY (qs_ot_env%matrix_psc0_im)
730 NULLIFY (qs_ot_env%para_env)
731 NULLIFY (qs_ot_env%blacs_env)
732
733 CALL cp_fm_struct_get(fm_struct_ref, nrow_global=n, ncol_global=k, &
734 para_env=para_env, context=context)
735
736 qs_ot_env%para_env => para_env
737 qs_ot_env%blacs_env => context
738 CALL para_env%retain()
739 CALL context%retain()
740
741 IF (PRESENT(ortho_k)) THEN
742 my_ortho_k = ortho_k
743 ELSE
744 my_ortho_k = k
745 END IF
746 my_energy_dimension = k
747 IF (PRESENT(energy_dimension)) my_energy_dimension = energy_dimension
748 IF (qs_ot_env%settings%do_ener) THEN
749 cpassert(my_energy_dimension > 0)
750 END IF
751
752 m_diis = qs_ot_env%settings%diis_m
753
754 qs_ot_env%use_gx_old = .false.
755 qs_ot_env%use_dx = .false.
756
757 SELECT CASE (qs_ot_env%settings%ot_method)
758 CASE ("SD")
759 ! nothing
760 CASE ("CG", "LBFG")
761 qs_ot_env%use_gx_old = .true.
762 qs_ot_env%use_dx = .true.
763 IF (qs_ot_env%settings%ot_method == "LBFG" .AND. m_diis < 1) cpabort("m_diis less than one")
764 CASE ("DIIS", "BROY")
765 IF (m_diis < 1) cpabort("m_diis less than one")
766 CASE DEFAULT
767 cpabort("Unknown option")
768 END SELECT
769
770 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
771 qs_ot_env%settings%ot_method == "BROY") THEN
772 ALLOCATE (qs_ot_env%ls_diis(m_diis + 1, m_diis + 1))
773 qs_ot_env%ls_diis = 0.0_dp
774 ALLOCATE (qs_ot_env%lss_diis(m_diis + 1, m_diis + 1))
775 ALLOCATE (qs_ot_env%c_diis(m_diis + 1))
776 ALLOCATE (qs_ot_env%c_broy(m_diis))
777 ALLOCATE (qs_ot_env%energy_h(m_diis))
778 ALLOCATE (qs_ot_env%ipivot(m_diis + 1))
779 END IF
780 IF (qs_ot_env%settings%ot_method == "LBFG") THEN
781 ALLOCATE (qs_ot_env%lbfgs_rho(m_diis), qs_ot_env%lbfgs_yy(m_diis), &
782 qs_ot_env%lbfgs_sy_rotation(m_diis), qs_ot_env%lbfgs_yy_rotation(m_diis))
783 qs_ot_env%lbfgs_rho = 0.0_dp
784 qs_ot_env%lbfgs_yy = 0.0_dp
785 qs_ot_env%lbfgs_sy_rotation = 0.0_dp
786 qs_ot_env%lbfgs_yy_rotation = 0.0_dp
787 END IF
788
789 ALLOCATE (qs_ot_env%evals(k))
790 ALLOCATE (qs_ot_env%dum(k))
791
792 NULLIFY (qs_ot_env%matrix_os)
793 NULLIFY (qs_ot_env%matrix_os_im)
794 NULLIFY (qs_ot_env%matrix_buf1_ortho)
795 NULLIFY (qs_ot_env%matrix_buf1_ortho_im)
796 NULLIFY (qs_ot_env%matrix_buf2_ortho)
797 NULLIFY (qs_ot_env%matrix_buf2_ortho_im)
798 NULLIFY (qs_ot_env%matrix_tmp_ortho)
799 NULLIFY (qs_ot_env%matrix_buf_nk)
800 NULLIFY (qs_ot_env%matrix_buf_nk_im)
801 NULLIFY (qs_ot_env%matrix_tmp_nk)
802 NULLIFY (qs_ot_env%matrix_p)
803 NULLIFY (qs_ot_env%matrix_p_im)
804 NULLIFY (qs_ot_env%matrix_r)
805 NULLIFY (qs_ot_env%matrix_r_im)
806 NULLIFY (qs_ot_env%matrix_sinp)
807 NULLIFY (qs_ot_env%matrix_sinp_im)
808 NULLIFY (qs_ot_env%matrix_cosp)
809 NULLIFY (qs_ot_env%matrix_cosp_im)
810 NULLIFY (qs_ot_env%matrix_sinp_b)
811 NULLIFY (qs_ot_env%matrix_cosp_b)
812 NULLIFY (qs_ot_env%matrix_buf1)
813 NULLIFY (qs_ot_env%matrix_buf1_im)
814 NULLIFY (qs_ot_env%matrix_buf2)
815 NULLIFY (qs_ot_env%matrix_buf2_im)
816 NULLIFY (qs_ot_env%matrix_buf3)
817 NULLIFY (qs_ot_env%matrix_buf3_im)
818 NULLIFY (qs_ot_env%matrix_buf4)
819 NULLIFY (qs_ot_env%matrix_buf4_im)
820 NULLIFY (qs_ot_env%matrix_c0)
821 NULLIFY (qs_ot_env%matrix_sc0)
822 NULLIFY (qs_ot_env%matrix_c0_im)
823 NULLIFY (qs_ot_env%matrix_sc0_im)
824 NULLIFY (qs_ot_env%matrix_x)
825 NULLIFY (qs_ot_env%matrix_sx)
826 NULLIFY (qs_ot_env%matrix_x_im)
827 NULLIFY (qs_ot_env%matrix_sx_im)
828 NULLIFY (qs_ot_env%matrix_gx)
829 NULLIFY (qs_ot_env%matrix_gx_im)
830 NULLIFY (qs_ot_env%matrix_preconditioned_gx)
831 NULLIFY (qs_ot_env%matrix_preconditioned_gx_im)
832 NULLIFY (qs_ot_env%matrix_response_gx)
833 NULLIFY (qs_ot_env%matrix_response_gx_im)
834 NULLIFY (qs_ot_env%matrix_mermin_g0)
835 NULLIFY (qs_ot_env%matrix_mermin_g0_im)
836 NULLIFY (qs_ot_env%matrix_ref_inv_sqrt)
837 NULLIFY (qs_ot_env%matrix_ref_inv_sqrt_im)
838 DO i = 1, SIZE(qs_ot_env%mermin_physical)
839 NULLIFY (qs_ot_env%mermin_physical(i)%c0)
840 NULLIFY (qs_ot_env%mermin_physical(i)%c0_im)
841 NULLIFY (qs_ot_env%mermin_physical(i)%h0)
842 NULLIFY (qs_ot_env%mermin_physical(i)%h0_im)
843 NULLIFY (qs_ot_env%mermin_physical(i)%c_previous)
844 NULLIFY (qs_ot_env%mermin_physical(i)%c_previous_im)
845 NULLIFY (qs_ot_env%mermin_physical(i)%y_previous)
846 NULLIFY (qs_ot_env%mermin_physical(i)%y_previous_im)
847 qs_ot_env%mermin_physical(i)%reference_valid = .false.
848 qs_ot_env%mermin_physical(i)%secant_valid = .false.
849 END DO
850 qs_ot_env%mermin_gradient_ref_valid = .false.
851 NULLIFY (qs_ot_env%matrix_gx_old)
852 NULLIFY (qs_ot_env%matrix_gx_old_im)
853 NULLIFY (qs_ot_env%matrix_dx)
854 NULLIFY (qs_ot_env%matrix_dx_im)
855 NULLIFY (qs_ot_env%buf1_k_k_nosym)
856 NULLIFY (qs_ot_env%buf2_k_k_nosym)
857 NULLIFY (qs_ot_env%buf3_k_k_nosym)
858 NULLIFY (qs_ot_env%buf4_k_k_nosym)
859 NULLIFY (qs_ot_env%buf1_k_k_sym)
860 NULLIFY (qs_ot_env%buf2_k_k_sym)
861 NULLIFY (qs_ot_env%buf3_k_k_sym)
862 NULLIFY (qs_ot_env%buf4_k_k_sym)
863 NULLIFY (qs_ot_env%buf1_n_k)
864 NULLIFY (qs_ot_env%buf1_n_k_dp)
865 NULLIFY (qs_ot_env%p_k_k_sym)
866
867 ! COMMON MATRICES
868 CALL dbcsr_init_p(qs_ot_env%matrix_c0)
869 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0, template=matrix_s, n=k, &
870 sym=dbcsr_type_no_symmetry)
871
872 CALL dbcsr_init_p(qs_ot_env%matrix_sc0)
873 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0, template=matrix_s, n=my_ortho_k, &
874 sym=dbcsr_type_no_symmetry)
875
876 CALL dbcsr_init_p(qs_ot_env%matrix_x)
877 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x, template=matrix_s, n=k, &
878 sym=dbcsr_type_no_symmetry)
879
880 CALL dbcsr_init_p(qs_ot_env%matrix_sx)
881 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx, template=matrix_s, n=k, &
882 sym=dbcsr_type_no_symmetry)
883
884 CALL dbcsr_init_p(qs_ot_env%matrix_gx)
885 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx, template=matrix_s, n=k, &
886 sym=dbcsr_type_no_symmetry)
887
888 IF (qs_ot_env%settings%occupation_preconditioner) THEN
889 CALL dbcsr_init_p(qs_ot_env%matrix_preconditioned_gx)
890 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_preconditioned_gx, &
891 template=matrix_s, n=k, &
892 sym=dbcsr_type_no_symmetry)
893 END IF
894
895 IF (qs_ot_env%use_dx) THEN
896 CALL dbcsr_init_p(qs_ot_env%matrix_dx)
897 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx, template=matrix_s, n=k, &
898 sym=dbcsr_type_no_symmetry)
899 END IF
900
901 IF (qs_ot_env%use_gx_old) THEN
902 CALL dbcsr_init_p(qs_ot_env%matrix_gx_old)
903 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_old, template=matrix_s, n=k, &
904 sym=dbcsr_type_no_symmetry)
905 END IF
906
907 SELECT CASE (qs_ot_env%settings%ot_algorithm)
908 CASE ("TOD")
909 CALL dbcsr_init_p(qs_ot_env%matrix_p)
910 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_p, template=matrix_s, m=k, n=k, &
911 sym=dbcsr_type_no_symmetry)
912
913 CALL dbcsr_init_p(qs_ot_env%matrix_r)
914 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_r, template=matrix_s, m=k, n=k, &
915 sym=dbcsr_type_no_symmetry)
916
917 CALL dbcsr_init_p(qs_ot_env%matrix_sinp)
918 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp, template=matrix_s, m=k, n=k, &
919 sym=dbcsr_type_no_symmetry)
920
921 CALL dbcsr_init_p(qs_ot_env%matrix_cosp)
922 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp, template=matrix_s, m=k, n=k, &
923 sym=dbcsr_type_no_symmetry)
924
925 CALL dbcsr_init_p(qs_ot_env%matrix_sinp_b)
926 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp_b, template=matrix_s, m=k, n=k, &
927 sym=dbcsr_type_no_symmetry)
928
929 CALL dbcsr_init_p(qs_ot_env%matrix_cosp_b)
930 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp_b, template=matrix_s, m=k, n=k, &
931 sym=dbcsr_type_no_symmetry)
932
933 CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
934 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
935 sym=dbcsr_type_no_symmetry)
936
937 CALL dbcsr_init_p(qs_ot_env%matrix_buf2)
938 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2, template=matrix_s, m=k, n=k, &
939 sym=dbcsr_type_no_symmetry)
940
941 CALL dbcsr_init_p(qs_ot_env%matrix_buf3)
942 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf3, template=matrix_s, m=k, n=k, &
943 sym=dbcsr_type_no_symmetry)
944
945 CALL dbcsr_init_p(qs_ot_env%matrix_buf4)
946 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf4, template=matrix_s, m=k, n=k, &
947 sym=dbcsr_type_no_symmetry)
948
949 CALL dbcsr_init_p(qs_ot_env%matrix_os)
950 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_os, template=matrix_s, m=my_ortho_k, n=my_ortho_k, &
951 sym=dbcsr_type_no_symmetry)
952
953 CALL dbcsr_init_p(qs_ot_env%matrix_buf1_ortho)
954 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1_ortho, template=matrix_s, m=my_ortho_k, n=k, &
955 sym=dbcsr_type_no_symmetry)
956
957 CALL dbcsr_init_p(qs_ot_env%matrix_buf2_ortho)
958 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2_ortho, template=matrix_s, m=my_ortho_k, n=k, &
959 sym=dbcsr_type_no_symmetry)
960
961 CASE ("REF")
962 CALL dbcsr_init_p(qs_ot_env%buf1_k_k_nosym)
963 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_nosym, template=matrix_s, m=k, n=k, &
964 sym=dbcsr_type_no_symmetry)
965
966 CALL dbcsr_init_p(qs_ot_env%buf2_k_k_nosym)
967 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_nosym, template=matrix_s, m=k, n=k, &
968 sym=dbcsr_type_no_symmetry)
969
970 CALL dbcsr_init_p(qs_ot_env%buf3_k_k_nosym)
971 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_k_k_nosym, template=matrix_s, m=k, n=k, &
972 sym=dbcsr_type_no_symmetry)
973
974 CALL dbcsr_init_p(qs_ot_env%buf4_k_k_nosym)
975 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_nosym, template=matrix_s, m=k, n=k, &
976 sym=dbcsr_type_no_symmetry)
977
978 ! It claims to be symmetric but to avoid dbcsr confusion nonsymmetric is kept
979 CALL dbcsr_init_p(qs_ot_env%buf1_k_k_sym)
980 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_sym, template=matrix_s, m=k, n=k, &
981 sym=dbcsr_type_no_symmetry)
982
983 CALL dbcsr_init_p(qs_ot_env%buf2_k_k_sym)
984 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_sym, template=matrix_s, m=k, n=k, &
985 sym=dbcsr_type_no_symmetry)
986
987 CALL dbcsr_init_p(qs_ot_env%buf3_k_k_sym)
988 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_k_k_sym, template=matrix_s, m=k, n=k, &
989 sym=dbcsr_type_no_symmetry)
990 !
991 CALL dbcsr_init_p(qs_ot_env%buf4_k_k_sym)
992 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_sym, template=matrix_s, m=k, n=k, &
993 sym=dbcsr_type_no_symmetry)
994 !
995 CALL dbcsr_init_p(qs_ot_env%p_k_k_sym)
996 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%p_k_k_sym, template=matrix_s, m=k, n=k, &
997 sym=dbcsr_type_no_symmetry)
998 !
999 CALL dbcsr_init_p(qs_ot_env%buf1_n_k)
1000 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%buf1_n_k, template=matrix_s, n=k, &
1001 sym=dbcsr_type_no_symmetry)
1002 !
1003 CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
1004 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
1005 sym=dbcsr_type_no_symmetry)
1006
1007 END SELECT
1008
1009 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1010 qs_ot_env%settings%ot_method == "BROY" .OR. &
1011 qs_ot_env%settings%ot_method == "LBFG") THEN
1012 NULLIFY (qs_ot_env%matrix_h_e)
1013 NULLIFY (qs_ot_env%matrix_h_x)
1014 NULLIFY (qs_ot_env%matrix_h_e_im)
1015 NULLIFY (qs_ot_env%matrix_h_x_im)
1016 ncoef = m_diis
1017 IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = m_diis + 1
1018 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_e, ncoef)
1019 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_x, ncoef)
1020 DO i = 1, ncoef
1021 CALL dbcsr_init_p(qs_ot_env%matrix_h_x(i)%matrix)
1022 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_x(i)%matrix, template=matrix_s, n=k, &
1023 sym=dbcsr_type_no_symmetry)
1024
1025 CALL dbcsr_init_p(qs_ot_env%matrix_h_e(i)%matrix)
1026 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_e(i)%matrix, template=matrix_s, n=k, &
1027 sym=dbcsr_type_no_symmetry)
1028 END DO
1029 END IF
1030
1031 NULLIFY (qs_ot_env%rot_mat_u, qs_ot_env%rot_mat_u_im, &
1032 qs_ot_env%rot_mat_x, qs_ot_env%rot_mat_x_im, &
1033 qs_ot_env%rot_mat_h_e, qs_ot_env%rot_mat_h_x, &
1034 qs_ot_env%rot_mat_h_e_im, qs_ot_env%rot_mat_h_x_im, qs_ot_env%rot_mat_gx, &
1035 qs_ot_env%rot_mat_gx_im, qs_ot_env%rot_mat_response_gx, &
1036 qs_ot_env%rot_mat_response_gx_im, qs_ot_env%rot_mat_mermin_g0, &
1037 qs_ot_env%rot_mat_mermin_g0_im, qs_ot_env%rot_mat_gx_old, &
1038 qs_ot_env%rot_mat_gx_old_im, qs_ot_env%rot_mat_dx, qs_ot_env%rot_mat_dx_im, &
1039 qs_ot_env%rot_mat_evals, qs_ot_env%rot_mat_dedu, qs_ot_env%rot_mat_dedu_im, &
1040 qs_ot_env%rot_mat_chc, qs_ot_env%rot_mat_chc_im, &
1041 qs_ot_env%rot_mat_evec_re, qs_ot_env%rot_mat_evec_im)
1042
1043 IF (qs_ot_env%settings%do_rotation) THEN
1044 CALL dbcsr_init_p(qs_ot_env%rot_mat_u)
1045 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_u, template=matrix_s, m=k, n=k, &
1046 sym=dbcsr_type_no_symmetry)
1047
1048 CALL dbcsr_init_p(qs_ot_env%rot_mat_x)
1049 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_x, template=matrix_s, m=k, n=k, &
1050 sym=dbcsr_type_no_symmetry)
1051
1052 CALL dbcsr_init_p(qs_ot_env%rot_mat_dedu)
1053 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dedu, template=matrix_s, m=k, n=k, &
1054 sym=dbcsr_type_no_symmetry)
1055
1056 CALL dbcsr_init_p(qs_ot_env%rot_mat_chc)
1057 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_chc, template=matrix_s, m=k, n=k, &
1058 sym=dbcsr_type_no_symmetry)
1059
1060 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1061 qs_ot_env%settings%ot_method == "BROY" .OR. &
1062 qs_ot_env%settings%ot_method == "LBFG") THEN
1063 ncoef = m_diis
1064 IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = m_diis + 1
1065 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_e, ncoef)
1066 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_x, ncoef)
1067 DO i = 1, ncoef
1068 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_e(i)%matrix)
1069 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_e(i)%matrix, template=matrix_s, m=k, n=k, &
1070 sym=dbcsr_type_no_symmetry)
1071
1072 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_x(i)%matrix)
1073 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_x(i)%matrix, template=matrix_s, m=k, n=k, &
1074 sym=dbcsr_type_no_symmetry)
1075 END DO
1076 END IF
1077
1078 ALLOCATE (qs_ot_env%rot_mat_evals(k))
1079 CALL dbcsr_init_p(qs_ot_env%rot_mat_evec_re)
1080 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec_re, template=matrix_s, m=k, n=k, &
1081 sym=dbcsr_type_no_symmetry)
1082 CALL dbcsr_init_p(qs_ot_env%rot_mat_evec_im)
1083 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec_im, template=matrix_s, m=k, n=k, &
1084 sym=dbcsr_type_no_symmetry)
1085
1086 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx)
1087 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx, template=matrix_s, m=k, n=k, &
1088 sym=dbcsr_type_no_symmetry)
1089
1090 IF (qs_ot_env%settings%occupation_preconditioner) THEN
1091 CALL dbcsr_init_p(qs_ot_env%rot_mat_response_gx)
1092 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_response_gx, &
1093 template=matrix_s, m=k, n=k, &
1094 sym=dbcsr_type_no_symmetry)
1095 END IF
1096
1097 IF (qs_ot_env%use_gx_old) THEN
1098 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_old)
1099 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_old, template=matrix_s, m=k, n=k, &
1100 sym=dbcsr_type_no_symmetry)
1101 END IF
1102
1103 IF (qs_ot_env%use_dx) THEN
1104 CALL dbcsr_init_p(qs_ot_env%rot_mat_dx)
1105 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dx, template=matrix_s, m=k, n=k, &
1106 sym=dbcsr_type_no_symmetry)
1107 END IF
1108
1109 END IF
1110
1111 IF (qs_ot_env%settings%do_ener) THEN
1112 ncoef = my_energy_dimension
1113 ALLOCATE (qs_ot_env%ener_x(ncoef))
1114 ALLOCATE (qs_ot_env%ener_rayleigh(ncoef))
1115
1116 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1117 qs_ot_env%settings%ot_method == "BROY" .OR. &
1118 qs_ot_env%settings%ot_method == "LBFG") THEN
1119 nhistory = m_diis
1120 IF (qs_ot_env%settings%ot_method == "LBFG") nhistory = m_diis + 1
1121 ALLOCATE (qs_ot_env%ener_h_e(nhistory, ncoef))
1122 ALLOCATE (qs_ot_env%ener_h_x(nhistory, ncoef))
1123 qs_ot_env%ener_h_e = 0.0_dp
1124 qs_ot_env%ener_h_x = 0.0_dp
1125 END IF
1126
1127 ALLOCATE (qs_ot_env%ener_gx(ncoef))
1128 IF (qs_ot_env%settings%occupation_preconditioner) THEN
1129 ALLOCATE (qs_ot_env%ener_preconditioned_gx(ncoef))
1130 ALLOCATE (qs_ot_env%ener_response_gx(ncoef))
1131 END IF
1132
1133 IF (qs_ot_env%use_gx_old) THEN
1134 ALLOCATE (qs_ot_env%ener_gx_old(ncoef))
1135 END IF
1136
1137 IF (qs_ot_env%use_dx) THEN
1138 ALLOCATE (qs_ot_env%ener_dx(ncoef))
1139 qs_ot_env%ener_dx = 0.0_dp
1140 END IF
1141 END IF
1142
1143 qs_ot_env%state_allocated = .true.
1144
1145 END SUBROUTINE qs_ot_allocate
1146
1147! **************************************************************************************************
1148!> \brief ...
1149!> \param qs_ot_env ...
1150!> \param matrix_s ...
1151! **************************************************************************************************
1152 SUBROUTINE qs_ot_allocate_complex_state(qs_ot_env, matrix_s)
1153 TYPE(qs_ot_type) :: qs_ot_env
1154 TYPE(dbcsr_type), POINTER :: matrix_s
1155
1156 INTEGER :: i, ncoef, nmo, nmo_ortho
1157
1158 cpassert(qs_ot_env%state_allocated)
1159 cpassert(.NOT. qs_ot_env%has_complex_kpoint_state)
1160 cpassert(ASSOCIATED(matrix_s))
1161
1162 CALL dbcsr_get_info(qs_ot_env%matrix_c0, nfullcols_total=nmo)
1163 CALL dbcsr_get_info(qs_ot_env%matrix_sc0, nfullcols_total=nmo_ortho)
1164
1165 CALL dbcsr_init_p(qs_ot_env%matrix_c0_im)
1166 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0_im, template=matrix_s, n=nmo, &
1167 sym=dbcsr_type_no_symmetry)
1168 CALL dbcsr_init_p(qs_ot_env%matrix_sc0_im)
1169 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0_im, template=matrix_s, n=nmo_ortho, &
1170 sym=dbcsr_type_no_symmetry)
1171 CALL dbcsr_init_p(qs_ot_env%matrix_x_im)
1172 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x_im, template=matrix_s, n=nmo, &
1173 sym=dbcsr_type_no_symmetry)
1174 CALL dbcsr_init_p(qs_ot_env%matrix_sx_im)
1175 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx_im, template=matrix_s, n=nmo, &
1176 sym=dbcsr_type_no_symmetry)
1177 CALL dbcsr_init_p(qs_ot_env%matrix_gx_im)
1178 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_im, template=matrix_s, n=nmo, &
1179 sym=dbcsr_type_no_symmetry)
1180 IF (qs_ot_env%settings%occupation_preconditioner) THEN
1181 CALL dbcsr_init_p(qs_ot_env%matrix_preconditioned_gx_im)
1182 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_preconditioned_gx_im, &
1183 template=matrix_s, n=nmo, &
1184 sym=dbcsr_type_no_symmetry)
1185 IF (qs_ot_env%use_dx) THEN
1186 CALL dbcsr_init_p(qs_ot_env%matrix_response_gx)
1187 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_response_gx, &
1188 template=matrix_s, n=nmo, &
1189 sym=dbcsr_type_no_symmetry)
1190 CALL dbcsr_init_p(qs_ot_env%matrix_response_gx_im)
1191 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_response_gx_im, &
1192 template=matrix_s, n=nmo, &
1193 sym=dbcsr_type_no_symmetry)
1194 CALL dbcsr_init_p(qs_ot_env%matrix_mermin_g0)
1195 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_mermin_g0, &
1196 template=matrix_s, n=nmo, &
1197 sym=dbcsr_type_no_symmetry)
1198 CALL dbcsr_init_p(qs_ot_env%matrix_mermin_g0_im)
1199 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_mermin_g0_im, &
1200 template=matrix_s, n=nmo, &
1201 sym=dbcsr_type_no_symmetry)
1202 IF (qs_ot_env%settings%do_ener) THEN
1203 cpassert(ASSOCIATED(qs_ot_env%ener_x))
1204 ALLOCATE (qs_ot_env%ener_mermin_g0(SIZE(qs_ot_env%ener_x)))
1205 END IF
1206 END IF
1207 END IF
1208 SELECT CASE (qs_ot_env%settings%ot_algorithm)
1209 CASE ("TOD")
1210 cpassert(nmo_ortho == nmo)
1211 CALL allocate_complex_copy(qs_ot_env%matrix_p_im, qs_ot_env%matrix_p, "matrix_p_im")
1212 CALL allocate_complex_copy(qs_ot_env%matrix_r_im, qs_ot_env%matrix_r, "matrix_r_im")
1213 CALL allocate_complex_copy(qs_ot_env%matrix_sinp_im, qs_ot_env%matrix_sinp, "matrix_sinp_im")
1214 CALL allocate_complex_copy(qs_ot_env%matrix_cosp_im, qs_ot_env%matrix_cosp, "matrix_cosp_im")
1215 CALL allocate_complex_copy(qs_ot_env%matrix_buf1_im, qs_ot_env%matrix_buf1, "matrix_buf1_im")
1216 CALL allocate_complex_copy(qs_ot_env%matrix_buf2_im, qs_ot_env%matrix_buf2, "matrix_buf2_im")
1217 CALL allocate_complex_copy(qs_ot_env%matrix_buf3_im, qs_ot_env%matrix_buf3, "matrix_buf3_im")
1218 CALL allocate_complex_copy(qs_ot_env%matrix_buf4_im, qs_ot_env%matrix_buf4, "matrix_buf4_im")
1219 CALL allocate_complex_copy(qs_ot_env%matrix_os_im, qs_ot_env%matrix_os, "matrix_os_im")
1220 CALL allocate_complex_copy(qs_ot_env%matrix_buf1_ortho_im, qs_ot_env%matrix_buf1_ortho, &
1221 "matrix_buf1_ortho_im")
1222 CALL allocate_complex_copy(qs_ot_env%matrix_buf2_ortho_im, qs_ot_env%matrix_buf2_ortho, &
1223 "matrix_buf2_ortho_im")
1224 CALL allocate_complex_copy(qs_ot_env%matrix_tmp_ortho, qs_ot_env%matrix_buf1_ortho, &
1225 "matrix_tmp_ortho")
1226 CALL allocate_complex_copy(qs_ot_env%matrix_buf_nk, qs_ot_env%matrix_x, "matrix_buf_nk")
1227 CALL allocate_complex_copy(qs_ot_env%matrix_buf_nk_im, qs_ot_env%matrix_x, "matrix_buf_nk_im")
1228 CALL allocate_complex_copy(qs_ot_env%matrix_tmp_nk, qs_ot_env%matrix_x, "matrix_tmp_nk")
1229 CASE ("REF")
1230 CALL dbcsr_init_p(qs_ot_env%matrix_ref_inv_sqrt)
1231 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_ref_inv_sqrt, template=matrix_s, m=nmo, n=nmo, &
1232 sym=dbcsr_type_no_symmetry)
1233 CALL dbcsr_init_p(qs_ot_env%matrix_ref_inv_sqrt_im)
1234 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_ref_inv_sqrt_im, template=matrix_s, m=nmo, n=nmo, &
1235 sym=dbcsr_type_no_symmetry)
1236 CALL dbcsr_init_p(qs_ot_env%buf1_n_k_dp)
1237 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%buf1_n_k_dp, template=matrix_s, n=nmo, &
1238 sym=dbcsr_type_no_symmetry)
1239 CASE DEFAULT
1240 cpabort("Complex K-point OT state requires ALGORITHM STRICT or IRAC")
1241 END SELECT
1242 IF (qs_ot_env%use_dx) THEN
1243 CALL dbcsr_init_p(qs_ot_env%matrix_dx_im)
1244 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx_im, template=matrix_s, n=nmo, &
1245 sym=dbcsr_type_no_symmetry)
1246 END IF
1247 IF (qs_ot_env%use_gx_old) THEN
1248 CALL dbcsr_init_p(qs_ot_env%matrix_gx_old_im)
1249 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_old_im, template=matrix_s, n=nmo, &
1250 sym=dbcsr_type_no_symmetry)
1251 END IF
1252 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1253 qs_ot_env%settings%ot_method == "BROY" .OR. &
1254 qs_ot_env%settings%ot_method == "LBFG") THEN
1255 ncoef = qs_ot_env%settings%diis_m
1256 IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = ncoef + 1
1257 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_e_im, ncoef)
1258 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_x_im, ncoef)
1259 DO i = 1, ncoef
1260 CALL dbcsr_init_p(qs_ot_env%matrix_h_e_im(i)%matrix)
1261 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_e_im(i)%matrix, &
1262 template=matrix_s, n=nmo, &
1263 sym=dbcsr_type_no_symmetry)
1264 CALL dbcsr_init_p(qs_ot_env%matrix_h_x_im(i)%matrix)
1265 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_x_im(i)%matrix, &
1266 template=matrix_s, n=nmo, &
1267 sym=dbcsr_type_no_symmetry)
1268 END DO
1269 END IF
1270
1271 IF (qs_ot_env%settings%do_rotation) THEN
1272 CALL dbcsr_init_p(qs_ot_env%rot_mat_u_im)
1273 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_u_im, template=matrix_s, m=nmo, n=nmo, &
1274 sym=dbcsr_type_no_symmetry)
1275 CALL dbcsr_init_p(qs_ot_env%rot_mat_x_im)
1276 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_x_im, template=matrix_s, m=nmo, n=nmo, &
1277 sym=dbcsr_type_no_symmetry)
1278 CALL dbcsr_init_p(qs_ot_env%rot_mat_dedu_im)
1279 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dedu_im, template=matrix_s, m=nmo, n=nmo, &
1280 sym=dbcsr_type_no_symmetry)
1281 CALL dbcsr_init_p(qs_ot_env%rot_mat_chc_im)
1282 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_chc_im, template=matrix_s, m=nmo, n=nmo, &
1283 sym=dbcsr_type_no_symmetry)
1284 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_im)
1285 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_im, template=matrix_s, m=nmo, n=nmo, &
1286 sym=dbcsr_type_no_symmetry)
1287 IF (qs_ot_env%settings%occupation_preconditioner) THEN
1288 CALL dbcsr_init_p(qs_ot_env%rot_mat_response_gx_im)
1289 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_response_gx_im, &
1290 template=matrix_s, m=nmo, n=nmo, &
1291 sym=dbcsr_type_no_symmetry)
1292 IF (qs_ot_env%use_dx) THEN
1293 CALL dbcsr_init_p(qs_ot_env%rot_mat_mermin_g0)
1294 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_mermin_g0, &
1295 template=matrix_s, m=nmo, n=nmo, &
1296 sym=dbcsr_type_no_symmetry)
1297 CALL dbcsr_init_p(qs_ot_env%rot_mat_mermin_g0_im)
1298 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_mermin_g0_im, &
1299 template=matrix_s, m=nmo, n=nmo, &
1300 sym=dbcsr_type_no_symmetry)
1301 END IF
1302 END IF
1303 IF (qs_ot_env%use_dx) THEN
1304 CALL dbcsr_init_p(qs_ot_env%rot_mat_dx_im)
1305 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dx_im, template=matrix_s, m=nmo, n=nmo, &
1306 sym=dbcsr_type_no_symmetry)
1307 END IF
1308 IF (qs_ot_env%use_gx_old) THEN
1309 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_old_im)
1310 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_old_im, template=matrix_s, m=nmo, n=nmo, &
1311 sym=dbcsr_type_no_symmetry)
1312 END IF
1313 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1314 qs_ot_env%settings%ot_method == "BROY" .OR. &
1315 qs_ot_env%settings%ot_method == "LBFG") THEN
1316 ncoef = qs_ot_env%settings%diis_m
1317 IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = ncoef + 1
1318 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_e_im, ncoef)
1319 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_x_im, ncoef)
1320 DO i = 1, ncoef
1321 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_e_im(i)%matrix)
1322 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_e_im(i)%matrix, &
1323 template=matrix_s, m=nmo, n=nmo, &
1324 sym=dbcsr_type_no_symmetry)
1325 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_x_im(i)%matrix)
1326 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_x_im(i)%matrix, &
1327 template=matrix_s, m=nmo, n=nmo, &
1328 sym=dbcsr_type_no_symmetry)
1329 END DO
1330 END IF
1331 END IF
1332
1333 qs_ot_env%has_complex_kpoint_state = .true.
1334
1335 CONTAINS
1336
1337! **************************************************************************************************
1338!> \brief allocate a zeroed matrix with the distribution and sparsity of a real companion
1339!> \param matrix output matrix
1340!> \param template real companion matrix
1341!> \param name DBCSR matrix name
1342! **************************************************************************************************
1343 SUBROUTINE allocate_complex_copy(matrix, template, name)
1344 TYPE(dbcsr_type), POINTER :: matrix, template
1345 CHARACTER(LEN=*), INTENT(IN) :: name
1346
1347 CALL dbcsr_init_p(matrix)
1348 CALL dbcsr_copy(matrix, template, name=name)
1349 CALL dbcsr_set(matrix, 0.0_dp)
1350 END SUBROUTINE allocate_complex_copy
1351
1352 END SUBROUTINE qs_ot_allocate_complex_state
1353
1354! **************************************************************************************************
1355!> \brief deallocates data
1356!> \param qs_ot_env ...
1357! **************************************************************************************************
1358 SUBROUTINE qs_ot_destroy(qs_ot_env)
1359 TYPE(qs_ot_type) :: qs_ot_env
1360
1361 INTEGER :: physical_spin
1362
1363 IF (.NOT. qs_ot_env%state_allocated) RETURN
1364
1365 CALL mp_para_env_release(qs_ot_env%para_env)
1366 CALL cp_blacs_env_release(qs_ot_env%blacs_env)
1367
1368 IF (ASSOCIATED(qs_ot_env%evals)) DEALLOCATE (qs_ot_env%evals)
1369 IF (ASSOCIATED(qs_ot_env%dum)) DEALLOCATE (qs_ot_env%dum)
1370
1371 IF (ASSOCIATED(qs_ot_env%matrix_os)) CALL dbcsr_release_p(qs_ot_env%matrix_os)
1372 IF (ASSOCIATED(qs_ot_env%matrix_os_im)) CALL dbcsr_release_p(qs_ot_env%matrix_os_im)
1373 IF (ASSOCIATED(qs_ot_env%matrix_p)) CALL dbcsr_release_p(qs_ot_env%matrix_p)
1374 IF (ASSOCIATED(qs_ot_env%matrix_p_im)) CALL dbcsr_release_p(qs_ot_env%matrix_p_im)
1375 IF (ASSOCIATED(qs_ot_env%matrix_cosp)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp)
1376 IF (ASSOCIATED(qs_ot_env%matrix_cosp_im)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp_im)
1377 IF (ASSOCIATED(qs_ot_env%matrix_sinp)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp)
1378 IF (ASSOCIATED(qs_ot_env%matrix_sinp_im)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp_im)
1379 IF (ASSOCIATED(qs_ot_env%matrix_r)) CALL dbcsr_release_p(qs_ot_env%matrix_r)
1380 IF (ASSOCIATED(qs_ot_env%matrix_r_im)) CALL dbcsr_release_p(qs_ot_env%matrix_r_im)
1381 IF (ASSOCIATED(qs_ot_env%matrix_cosp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp_b)
1382 IF (ASSOCIATED(qs_ot_env%matrix_sinp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp_b)
1383 IF (ASSOCIATED(qs_ot_env%matrix_buf1)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1)
1384 IF (ASSOCIATED(qs_ot_env%matrix_buf1_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_im)
1385 IF (ASSOCIATED(qs_ot_env%matrix_buf2)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2)
1386 IF (ASSOCIATED(qs_ot_env%matrix_buf2_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_im)
1387 IF (ASSOCIATED(qs_ot_env%matrix_buf3)) CALL dbcsr_release_p(qs_ot_env%matrix_buf3)
1388 IF (ASSOCIATED(qs_ot_env%matrix_buf3_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf3_im)
1389 IF (ASSOCIATED(qs_ot_env%matrix_buf4)) CALL dbcsr_release_p(qs_ot_env%matrix_buf4)
1390 IF (ASSOCIATED(qs_ot_env%matrix_buf4_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf4_im)
1391 IF (ASSOCIATED(qs_ot_env%matrix_buf1_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_ortho)
1392 IF (ASSOCIATED(qs_ot_env%matrix_buf1_ortho_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_ortho_im)
1393 IF (ASSOCIATED(qs_ot_env%matrix_buf2_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_ortho)
1394 IF (ASSOCIATED(qs_ot_env%matrix_buf2_ortho_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_ortho_im)
1395 IF (ASSOCIATED(qs_ot_env%matrix_tmp_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_tmp_ortho)
1396 IF (ASSOCIATED(qs_ot_env%matrix_buf_nk)) CALL dbcsr_release_p(qs_ot_env%matrix_buf_nk)
1397 IF (ASSOCIATED(qs_ot_env%matrix_buf_nk_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf_nk_im)
1398 IF (ASSOCIATED(qs_ot_env%matrix_tmp_nk)) CALL dbcsr_release_p(qs_ot_env%matrix_tmp_nk)
1399 IF (ASSOCIATED(qs_ot_env%matrix_c0)) CALL dbcsr_release_p(qs_ot_env%matrix_c0)
1400 IF (ASSOCIATED(qs_ot_env%matrix_sc0)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0)
1401 IF (ASSOCIATED(qs_ot_env%matrix_psc0)) CALL dbcsr_release_p(qs_ot_env%matrix_psc0)
1402 IF (ASSOCIATED(qs_ot_env%matrix_psc0_im)) CALL dbcsr_release_p(qs_ot_env%matrix_psc0_im)
1403 IF (ASSOCIATED(qs_ot_env%matrix_c0_im)) CALL dbcsr_release_p(qs_ot_env%matrix_c0_im)
1404 IF (ASSOCIATED(qs_ot_env%matrix_sc0_im)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0_im)
1405 IF (ASSOCIATED(qs_ot_env%matrix_x)) CALL dbcsr_release_p(qs_ot_env%matrix_x)
1406 IF (ASSOCIATED(qs_ot_env%matrix_sx)) CALL dbcsr_release_p(qs_ot_env%matrix_sx)
1407 IF (ASSOCIATED(qs_ot_env%matrix_x_im)) CALL dbcsr_release_p(qs_ot_env%matrix_x_im)
1408 IF (ASSOCIATED(qs_ot_env%matrix_sx_im)) CALL dbcsr_release_p(qs_ot_env%matrix_sx_im)
1409 IF (ASSOCIATED(qs_ot_env%matrix_gx)) CALL dbcsr_release_p(qs_ot_env%matrix_gx)
1410 IF (ASSOCIATED(qs_ot_env%matrix_gx_im)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_im)
1411 IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx)) THEN
1412 CALL dbcsr_release_p(qs_ot_env%matrix_preconditioned_gx)
1413 END IF
1414 IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx_im)) THEN
1415 CALL dbcsr_release_p(qs_ot_env%matrix_preconditioned_gx_im)
1416 END IF
1417 IF (ASSOCIATED(qs_ot_env%matrix_response_gx)) CALL dbcsr_release_p(qs_ot_env%matrix_response_gx)
1418 IF (ASSOCIATED(qs_ot_env%matrix_response_gx_im)) THEN
1419 CALL dbcsr_release_p(qs_ot_env%matrix_response_gx_im)
1420 END IF
1421 IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0)) CALL dbcsr_release_p(qs_ot_env%matrix_mermin_g0)
1422 IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0_im)) THEN
1423 CALL dbcsr_release_p(qs_ot_env%matrix_mermin_g0_im)
1424 END IF
1425 IF (ASSOCIATED(qs_ot_env%matrix_ref_inv_sqrt)) CALL dbcsr_release_p(qs_ot_env%matrix_ref_inv_sqrt)
1426 IF (ASSOCIATED(qs_ot_env%matrix_ref_inv_sqrt_im)) CALL dbcsr_release_p(qs_ot_env%matrix_ref_inv_sqrt_im)
1427 DO physical_spin = 1, SIZE(qs_ot_env%mermin_physical)
1428 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%c0)) THEN
1429 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%c0)
1430 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%c0)
1431 END IF
1432 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%c0_im)) THEN
1433 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%c0_im)
1434 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%c0_im)
1435 END IF
1436 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%h0)) THEN
1437 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%h0)
1438 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%h0)
1439 END IF
1440 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%h0_im)) THEN
1441 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%h0_im)
1442 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%h0_im)
1443 END IF
1444 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%c_previous)) THEN
1445 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%c_previous)
1446 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%c_previous)
1447 END IF
1448 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%c_previous_im)) THEN
1449 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%c_previous_im)
1450 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%c_previous_im)
1451 END IF
1452 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%y_previous)) THEN
1453 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%y_previous)
1454 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%y_previous)
1455 END IF
1456 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%y_previous_im)) THEN
1457 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%y_previous_im)
1458 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%y_previous_im)
1459 END IF
1460 IF (ALLOCATED(qs_ot_env%mermin_physical(physical_spin)%occupation0)) THEN
1461 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%occupation0)
1462 END IF
1463 IF (ALLOCATED(qs_ot_env%mermin_physical(physical_spin)%occupation_previous)) THEN
1464 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%occupation_previous)
1465 END IF
1466 qs_ot_env%mermin_physical(physical_spin)%reference_valid = .false.
1467 qs_ot_env%mermin_physical(physical_spin)%secant_valid = .false.
1468 END DO
1469 IF (ALLOCATED(qs_ot_env%ener_mermin_g0)) DEALLOCATE (qs_ot_env%ener_mermin_g0)
1470 qs_ot_env%mermin_gradient_ref_valid = .false.
1471 IF (ASSOCIATED(qs_ot_env%matrix_dx)) CALL dbcsr_release_p(qs_ot_env%matrix_dx)
1472 IF (ASSOCIATED(qs_ot_env%matrix_dx_im)) CALL dbcsr_release_p(qs_ot_env%matrix_dx_im)
1473 IF (ASSOCIATED(qs_ot_env%matrix_gx_old)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_old)
1474 IF (ASSOCIATED(qs_ot_env%matrix_gx_old_im)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_old_im)
1475 IF (ASSOCIATED(qs_ot_env%buf1_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_nosym)
1476 IF (ASSOCIATED(qs_ot_env%buf2_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_nosym)
1477 IF (ASSOCIATED(qs_ot_env%buf3_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_nosym)
1478 IF (ASSOCIATED(qs_ot_env%buf4_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_nosym)
1479 IF (ASSOCIATED(qs_ot_env%p_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%p_k_k_sym)
1480 IF (ASSOCIATED(qs_ot_env%buf1_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_sym)
1481 IF (ASSOCIATED(qs_ot_env%buf2_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_sym)
1482 IF (ASSOCIATED(qs_ot_env%buf3_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_sym)
1483 IF (ASSOCIATED(qs_ot_env%buf4_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_sym)
1484 IF (ASSOCIATED(qs_ot_env%buf1_n_k)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k)
1485 IF (ASSOCIATED(qs_ot_env%buf1_n_k_dp)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k_dp)
1486
1487 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1488 qs_ot_env%settings%ot_method == "BROY" .OR. &
1489 qs_ot_env%settings%ot_method == "LBFG") THEN
1490 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_x)
1491 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_e)
1492 IF (ASSOCIATED(qs_ot_env%matrix_h_x_im)) THEN
1493 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_x_im)
1494 END IF
1495 IF (ASSOCIATED(qs_ot_env%matrix_h_e_im)) THEN
1496 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_e_im)
1497 END IF
1498 END IF
1499 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1500 qs_ot_env%settings%ot_method == "BROY") THEN
1501 DEALLOCATE (qs_ot_env%ls_diis)
1502 DEALLOCATE (qs_ot_env%lss_diis)
1503 DEALLOCATE (qs_ot_env%c_diis)
1504 DEALLOCATE (qs_ot_env%c_broy)
1505 DEALLOCATE (qs_ot_env%energy_h)
1506 DEALLOCATE (qs_ot_env%ipivot)
1507 END IF
1508 IF (qs_ot_env%settings%ot_method == "LBFG") THEN
1509 DEALLOCATE (qs_ot_env%lbfgs_rho, qs_ot_env%lbfgs_yy, &
1510 qs_ot_env%lbfgs_sy_rotation, qs_ot_env%lbfgs_yy_rotation)
1511 END IF
1512
1513 IF (qs_ot_env%settings%do_rotation) THEN
1514
1515 IF (ASSOCIATED(qs_ot_env%rot_mat_u)) CALL dbcsr_release_p(qs_ot_env%rot_mat_u)
1516 IF (ASSOCIATED(qs_ot_env%rot_mat_u_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_u_im)
1517 IF (ASSOCIATED(qs_ot_env%rot_mat_x)) CALL dbcsr_release_p(qs_ot_env%rot_mat_x)
1518 IF (ASSOCIATED(qs_ot_env%rot_mat_x_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_x_im)
1519 IF (ASSOCIATED(qs_ot_env%rot_mat_dedu)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dedu)
1520 IF (ASSOCIATED(qs_ot_env%rot_mat_dedu_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dedu_im)
1521 IF (ASSOCIATED(qs_ot_env%rot_mat_chc)) CALL dbcsr_release_p(qs_ot_env%rot_mat_chc)
1522 IF (ASSOCIATED(qs_ot_env%rot_mat_chc_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_chc_im)
1523
1524 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1525 qs_ot_env%settings%ot_method == "BROY" .OR. &
1526 qs_ot_env%settings%ot_method == "LBFG") THEN
1527 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_x)
1528 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_e)
1529 IF (ASSOCIATED(qs_ot_env%rot_mat_h_x_im)) THEN
1530 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_x_im)
1531 END IF
1532 IF (ASSOCIATED(qs_ot_env%rot_mat_h_e_im)) THEN
1533 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_e_im)
1534 END IF
1535 END IF
1536
1537 IF (ASSOCIATED(qs_ot_env%rot_mat_evals)) DEALLOCATE (qs_ot_env%rot_mat_evals)
1538 IF (ASSOCIATED(qs_ot_env%rot_mat_evec_re)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec_re)
1539 IF (ASSOCIATED(qs_ot_env%rot_mat_evec_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec_im)
1540 IF (ASSOCIATED(qs_ot_env%rot_mat_gx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx)
1541 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_im)
1542 IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx)) THEN
1543 CALL dbcsr_release_p(qs_ot_env%rot_mat_response_gx)
1544 END IF
1545 IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx_im)) THEN
1546 CALL dbcsr_release_p(qs_ot_env%rot_mat_response_gx_im)
1547 END IF
1548 IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0)) THEN
1549 CALL dbcsr_release_p(qs_ot_env%rot_mat_mermin_g0)
1550 END IF
1551 IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0_im)) THEN
1552 CALL dbcsr_release_p(qs_ot_env%rot_mat_mermin_g0_im)
1553 END IF
1554 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_old)
1555 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_old_im)
1556 IF (ASSOCIATED(qs_ot_env%rot_mat_dx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dx)
1557 IF (ASSOCIATED(qs_ot_env%rot_mat_dx_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dx_im)
1558 END IF
1559
1560 IF (qs_ot_env%settings%do_ener) THEN
1561 IF (ASSOCIATED(qs_ot_env%ener_x)) DEALLOCATE (qs_ot_env%ener_x)
1562 IF (ASSOCIATED(qs_ot_env%ener_rayleigh)) DEALLOCATE (qs_ot_env%ener_rayleigh)
1563 IF (ASSOCIATED(qs_ot_env%ener_gx)) DEALLOCATE (qs_ot_env%ener_gx)
1564 IF (ASSOCIATED(qs_ot_env%ener_preconditioned_gx)) THEN
1565 DEALLOCATE (qs_ot_env%ener_preconditioned_gx)
1566 END IF
1567 IF (ASSOCIATED(qs_ot_env%ener_response_gx)) DEALLOCATE (qs_ot_env%ener_response_gx)
1568 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1569 qs_ot_env%settings%ot_method == "BROY" .OR. &
1570 qs_ot_env%settings%ot_method == "LBFG") THEN
1571 IF (ASSOCIATED(qs_ot_env%ener_h_x)) DEALLOCATE (qs_ot_env%ener_h_x)
1572 IF (ASSOCIATED(qs_ot_env%ener_h_e)) DEALLOCATE (qs_ot_env%ener_h_e)
1573 END IF
1574 IF (qs_ot_env%use_dx) THEN
1575 IF (ASSOCIATED(qs_ot_env%ener_dx)) DEALLOCATE (qs_ot_env%ener_dx)
1576 END IF
1577 IF (qs_ot_env%use_gx_old) THEN
1578 IF (ASSOCIATED(qs_ot_env%ener_gx_old)) DEALLOCATE (qs_ot_env%ener_gx_old)
1579 END IF
1580 END IF
1581
1582 qs_ot_env%state_allocated = .false.
1583 qs_ot_env%has_complex_kpoint_state = .false.
1584
1585 END SUBROUTINE qs_ot_destroy
1586
1587! **************************************************************************************************
1588!> \brief ...
1589!> \param settings ...
1590!> \param ot_section ...
1591!> \param output_unit ...
1592!> \param complex_kpoints whether defaults are for complex k-point OT
1593!> \param eigensolver whether OT minimizes a fixed-H orbital subspace for DIAGONALIZATION
1594! **************************************************************************************************
1595 SUBROUTINE ot_readwrite_input(settings, ot_section, output_unit, complex_kpoints, eigensolver)
1596 TYPE(qs_ot_settings_type) :: settings
1597 TYPE(section_vals_type), POINTER :: ot_section
1598 INTEGER, INTENT(IN) :: output_unit
1599 LOGICAL, INTENT(IN), OPTIONAL :: complex_kpoints, eigensolver
1600
1601 CHARACTER(len=*), PARAMETER :: routinen = 'ot_readwrite_input'
1602
1603 INTEGER :: handle, ls_method, ot_algorithm, &
1604 ot_method, ot_ortho_irac
1605 LOGICAL :: energy_gap_explicit, &
1606 lattice_fft_explicit, &
1607 low_rank_base_explicit, &
1608 use_complex_kpoints, use_eigensolver
1609
1610 CALL timeset(routinen, handle)
1611
1612 use_complex_kpoints = .false.
1613 IF (PRESENT(complex_kpoints)) use_complex_kpoints = complex_kpoints
1614 use_eigensolver = .false.
1615 IF (PRESENT(eigensolver)) use_eigensolver = eigensolver
1616
1617 ! choose algorithm
1618 CALL section_vals_val_get(ot_section, "ALGORITHM", i_val=ot_algorithm)
1619 SELECT CASE (ot_algorithm)
1620 CASE (ot_algo_taylor_or_diag)
1621 settings%ot_algorithm = "TOD"
1622 CASE (ot_algo_irac)
1623 CALL cite_reference(weber2008)
1624 settings%ot_algorithm = "REF"
1625 CASE DEFAULT
1626 cpabort("Value unknown")
1627 END SELECT
1628
1629 ! irac input
1630 CALL section_vals_val_get(ot_section, "IRAC_DEGREE", i_val=settings%irac_degree)
1631 IF (settings%irac_degree < 2 .OR. settings%irac_degree > 4) THEN
1632 cpabort("READ OT IRAC_DEGREE: Value unknown")
1633 END IF
1634 CALL section_vals_val_get(ot_section, "MAX_IRAC", i_val=settings%max_irac)
1635 IF (settings%max_irac < 1) THEN
1636 cpabort("READ OT MAX_IRAC: VALUE MUST BE GREATER THAN ZERO")
1637 END IF
1638 CALL section_vals_val_get(ot_section, "EPS_IRAC_FILTER_MATRIX", r_val=settings%eps_irac_filter_matrix)
1639 CALL section_vals_val_get(ot_section, "EPS_IRAC", r_val=settings%eps_irac)
1640 IF (settings%eps_irac < 0.0_dp) THEN
1641 cpabort("READ OT EPS_IRAC: VALUE MUST BE GREATER THAN ZERO")
1642 END IF
1643 CALL section_vals_val_get(ot_section, "EPS_IRAC_QUICK_EXIT", r_val=settings%eps_irac_quick_exit)
1644 IF (settings%eps_irac_quick_exit < 0.0_dp) THEN
1645 cpabort("READ OT EPS_IRAC_QUICK_EXIT: VALUE MUST BE GREATER THAN ZERO")
1646 END IF
1647
1648 CALL section_vals_val_get(ot_section, "EPS_IRAC_SWITCH", r_val=settings%eps_irac_switch)
1649 IF (settings%eps_irac_switch < 0.0_dp) THEN
1650 cpabort("READ OT EPS_IRAC_SWITCH: VALUE MUST BE GREATER THAN ZERO")
1651 END IF
1652
1653 CALL section_vals_val_get(ot_section, "ORTHO_IRAC", i_val=ot_ortho_irac)
1654 SELECT CASE (ot_ortho_irac)
1655 CASE (ot_chol_irac)
1656 settings%ortho_irac = "CHOL"
1657 CASE (ot_poly_irac)
1658 settings%ortho_irac = "POLY"
1659 CASE (ot_lwdn_irac)
1660 settings%ortho_irac = "LWDN"
1661 CASE DEFAULT
1662 cpabort("READ OT ORTHO_IRAC: Value unknown")
1663 END SELECT
1664
1665 CALL section_vals_val_get(ot_section, "ON_THE_FLY_LOC", l_val=settings%on_the_fly_loc)
1666
1667 CALL section_vals_val_get(ot_section, "MINIMIZER", i_val=ot_method)
1668 ! overwrite input if ot_state is set
1669 IF (settings%ot_state == 1) THEN
1670 ot_method = ot_mini_diis
1671 END IF
1672 ! compatibility
1673 SELECT CASE (ot_method)
1674 CASE (ot_mini_sd)
1675 settings%ot_method = "SD"
1676 CASE (ot_mini_cg)
1677 settings%ot_method = "CG"
1678 CASE (ot_mini_diis)
1679 settings%ot_method = "DIIS"
1680 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
1681 CASE (ot_mini_broyden)
1682 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
1683 CALL section_vals_val_get(ot_section, "BROYDEN_BETA", r_val=settings%broyden_beta)
1684 CALL section_vals_val_get(ot_section, "BROYDEN_GAMMA", r_val=settings%broyden_gamma)
1685 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA", r_val=settings%broyden_sigma)
1686 CALL section_vals_val_get(ot_section, "BROYDEN_ETA", r_val=settings%broyden_eta)
1687 CALL section_vals_val_get(ot_section, "BROYDEN_OMEGA", r_val=settings%broyden_omega)
1688 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_DECREASE", r_val=settings%broyden_sigma_decrease)
1689 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_MIN", r_val=settings%broyden_sigma_min)
1690 CALL section_vals_val_get(ot_section, "BROYDEN_FORGET_HISTORY", l_val=settings%broyden_forget_history)
1691 CALL section_vals_val_get(ot_section, "BROYDEN_ADAPTIVE_SIGMA", l_val=settings%broyden_adaptive_sigma)
1692 CALL section_vals_val_get(ot_section, "BROYDEN_ENABLE_FLIP", l_val=settings%broyden_enable_flip)
1693 settings%ot_method = "BROY"
1694 CASE (ot_mini_lbfgs)
1695 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
1696 CALL section_vals_val_get(ot_section, "LBFGS_CURVATURE_TOL", &
1697 r_val=settings%lbfgs_curvature_tol)
1698 CALL section_vals_val_get(ot_section, "LBFGS_DAMPING", &
1699 l_val=settings%lbfgs_damping)
1700 IF (settings%lbfgs_curvature_tol < 0.0_dp .OR. &
1701 settings%lbfgs_curvature_tol >= 1.0_dp) THEN
1702 cpabort("READ OT LBFGS_CURVATURE_TOL: Value must be in [0, 1)")
1703 END IF
1704 settings%ot_method = "LBFG"
1705 CASE DEFAULT
1706 cpabort("READ OTSCF MINIMIZER: Value unknown")
1707 END SELECT
1708 CALL section_vals_val_get(ot_section, "SAFER_DIIS", l_val=settings%safer_diis)
1709 CALL section_vals_val_get(ot_section, "LINESEARCH", i_val=ls_method)
1710 SELECT CASE (ls_method)
1711 CASE (ls_none)
1712 settings%line_search_method = "NONE"
1713 CASE (ls_2pnt)
1714 settings%line_search_method = "2PNT"
1715 CASE (ls_3pnt)
1716 settings%line_search_method = "3PNT"
1717 CASE (ls_adapt)
1718 settings%line_search_method = "ADPT"
1719 CASE (ls_gold)
1720 settings%line_search_method = "GOLD"
1721 CALL section_vals_val_get(ot_section, "GOLD_TARGET", r_val=settings%gold_target)
1722 CASE DEFAULT
1723 cpabort("READ OTSCF LS: Value unknown")
1724 END SELECT
1725
1726 CALL section_vals_val_get(ot_section, "PRECOND_SOLVER", i_val=settings%precond_solver_type)
1727 SELECT CASE (settings%precond_solver_type)
1728 CASE (ot_precond_solver_default)
1729 settings%precond_solver_name = "DEFAULT"
1730 CASE (ot_precond_solver_inv_chol)
1731 settings%precond_solver_name = "INVERSE_CHOLESKY"
1732 CASE (ot_precond_solver_direct)
1733 settings%precond_solver_name = "DIRECT"
1734 CASE (ot_precond_solver_update)
1735 settings%precond_solver_name = "INVERSE_UPDATE"
1736 CASE (ot_precond_solver_chebyshev)
1737 settings%precond_solver_name = "CHEBYSHEV"
1738 CASE DEFAULT
1739 cpabort("READ OTSCF SOLVER: Value unknown")
1740 END SELECT
1741 CALL section_vals_val_get(ot_section, "CHEBYSHEV_DEGREE", i_val=settings%chebyshev_degree)
1742 IF (settings%chebyshev_degree < 1 .OR. settings%chebyshev_degree > 100) THEN
1743 cpabort("READ OT CHEBYSHEV_DEGREE: Value must be between 1 and 100")
1744 END IF
1745 CALL section_vals_val_get(ot_section, "FERMI_LOW_RANK_MAX_RANK", &
1746 i_val=settings%fermi_low_rank_max_rank)
1747 IF (settings%fermi_low_rank_max_rank == 0 .OR. &
1748 settings%fermi_low_rank_max_rank < -1) THEN
1749 cpabort("READ OT FERMI_LOW_RANK_MAX_RANK: Value must be -1 or a positive integer")
1750 END IF
1751
1752 CALL section_vals_val_get(ot_section, "MAX_SCF_DIIS", i_val=settings%max_scf_diis)
1753
1754 !If these values are negative we will set them "optimal" for a given precondtioner below
1755 CALL section_vals_val_get(ot_section, "STEPSIZE", r_val=settings%ds_min)
1756 CALL section_vals_val_get(ot_section, "ENERGY_GAP", r_val=settings%energy_gap, &
1757 explicit=energy_gap_explicit)
1758
1759 CALL section_vals_val_get(ot_section, "PRECONDITIONER", i_val=settings%preconditioner_type)
1760 SELECT CASE (settings%preconditioner_type)
1761 CASE (ot_precond_none)
1762 settings%preconditioner_name = "NONE"
1763 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1764 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1765 CASE (ot_precond_full_single)
1766 settings%preconditioner_name = "FULL_SINGLE"
1767 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1768 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1769 CASE (ot_precond_full_single_inverse)
1770 settings%preconditioner_name = "FULL_SINGLE_INVERSE"
1771 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.08_dp
1772 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1773 CASE (ot_precond_full_all)
1774 settings%preconditioner_name = "FULL_ALL"
1775 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1776 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1777 CASE (ot_precond_fermi_low_rank)
1778 settings%preconditioner_name = "FERMI_LOW_RANK"
1779 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.12_dp
1780 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1781 CASE (ot_precond_full_all_covariant)
1782 settings%preconditioner_name = "FULL_ALL_COVARIANT"
1783 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1784 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1785 CASE (ot_precond_full_kinetic)
1786 settings%preconditioner_name = "FULL_KINETIC"
1787 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1788 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1789 CASE (ot_precond_s_inverse)
1790 settings%preconditioner_name = "FULL_S_INVERSE"
1791 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1792 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1793 CASE DEFAULT
1794 cpabort("READ OTSCF PRECONDITIONER: Value unknown")
1795 END SELECT
1796 IF (use_complex_kpoints .AND. &
1797 settings%preconditioner_type == ot_precond_full_single_inverse .AND. &
1798 .NOT. energy_gap_explicit) settings%energy_gap = 0.20_dp
1799 CALL section_vals_val_get(ot_section, "FERMI_LOW_RANK_BASE", &
1800 i_val=settings%low_rank_base, explicit=low_rank_base_explicit)
1801 SELECT CASE (settings%low_rank_base)
1802 CASE (ot_low_rank_base_overlap)
1803 settings%low_rank_base_name = "OVERLAP_INVERSE"
1804 CASE (ot_low_rank_base_lattice_fft)
1805 settings%low_rank_base_name = "LATTICE_FFT"
1806 CASE DEFAULT
1807 cpabort("READ OT FERMI_LOW_RANK_BASE: Value unknown")
1808 END SELECT
1809 CALL section_vals_val_get(ot_section, "LATTICE_FFT", &
1810 i_val=settings%lattice_fft, explicit=lattice_fft_explicit)
1811 SELECT CASE (settings%lattice_fft)
1812 CASE (ot_lattice_fft_off)
1813 settings%lattice_fft_name = "OFF"
1814 CASE (ot_lattice_fft_on)
1815 settings%lattice_fft_name = "ON"
1816 CASE (ot_lattice_fft_auto)
1817 settings%lattice_fft_name = "AUTO"
1818 CASE DEFAULT
1819 cpabort("READ OT LATTICE_FFT: Value unknown")
1820 END SELECT
1821 CALL section_vals_val_get(ot_section, "LATTICE_FFT_LOCAL_CELLS", &
1822 i_val=settings%lattice_fft_local_cells)
1823 IF (settings%lattice_fft_local_cells < 0) THEN
1824 cpabort("READ OT LATTICE_FFT_LOCAL_CELLS: Value must not be negative")
1825 END IF
1826 IF (settings%low_rank_base == ot_low_rank_base_lattice_fft) THEN
1827 IF (settings%preconditioner_type /= ot_precond_fermi_low_rank) THEN
1828 cpabort("FERMI_LOW_RANK_BASE LATTICE_FFT requires PRECONDITIONER FERMI_LOW_RANK")
1829 END IF
1830 IF (lattice_fft_explicit .AND. settings%lattice_fft /= ot_lattice_fft_on) THEN
1831 cpabort("FERMI_LOW_RANK_BASE LATTICE_FFT conflicts with LATTICE_FFT OFF or AUTO")
1832 END IF
1833 settings%lattice_fft = ot_lattice_fft_on
1834 settings%lattice_fft_name = "ON"
1835 ELSE IF (low_rank_base_explicit) THEN
1836 IF (settings%preconditioner_type /= ot_precond_fermi_low_rank) THEN
1837 cpwarn("FERMI_LOW_RANK_BASE is ignored unless PRECONDITIONER FERMI_LOW_RANK is selected")
1838 ELSE IF (lattice_fft_explicit .AND. settings%lattice_fft /= ot_lattice_fft_off) THEN
1839 cpabort("FERMI_LOW_RANK_BASE OVERLAP_INVERSE conflicts with LATTICE_FFT ON or AUTO")
1840 END IF
1841 END IF
1842 IF (settings%lattice_fft_local_cells > 0 .AND. &
1843 settings%lattice_fft /= ot_lattice_fft_on) THEN
1844 cpabort("LATTICE_FFT_LOCAL_CELLS requires LATTICE_FFT ON")
1845 END IF
1846 IF (use_complex_kpoints .AND. settings%lattice_fft_local_cells > 0) THEN
1847 CALL cp_abort(__location__, &
1848 "LATTICE_FFT_LOCAL_CELLS is a Gamma-point supercell approximation; "// &
1849 "explicit K points already use native Bloch blocks")
1850 END IF
1851 CALL section_vals_val_get(ot_section, "CHOLESKY", i_val=settings%cholesky_type)
1852 CALL section_vals_val_get(ot_section, "EPS_TAYLOR", r_val=settings%eps_taylor)
1853 CALL section_vals_val_get(ot_section, "MAX_TAYLOR", i_val=settings%max_taylor)
1854 CALL section_vals_val_get(ot_section, "ROTATION", l_val=settings%do_rotation)
1855 CALL section_vals_val_get(ot_section, "ENERGIES", l_val=settings%do_ener)
1856 CALL section_vals_val_get(ot_section, "OCCUPATION_PRECONDITIONER", &
1857 l_val=settings%occupation_preconditioner)
1858 CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY", l_val=settings%add_nondiag_energy)
1859 CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY_STRENGTH", &
1860 r_val=settings%nondiag_energy_strength)
1861 IF (settings%ot_method == "LBFG") THEN
1862 IF (settings%ot_algorithm /= "TOD" .AND. settings%ot_algorithm /= "REF") THEN
1863 cpabort("MINIMIZER LBFGS requires ALGORITHM STRICT or IRAC")
1864 END IF
1865 END IF
1866 IF (settings%do_ener .AND. .NOT. use_complex_kpoints .AND. .NOT. use_eigensolver) THEN
1867 cpabort("OT%ENERGIES is currently supported only by the complex K-point Mermin path.")
1868 END IF
1869 IF (use_eigensolver .AND. &
1870 (settings%do_rotation .OR. settings%do_ener .OR. &
1871 settings%occupation_preconditioner .OR. settings%add_nondiag_energy)) THEN
1872 CALL cp_warn(__location__, &
1873 "DIAGONALIZATION%OT ignores ROTATION, ENERGIES, "// &
1874 "OCCUPATION_PRECONDITIONER, and NONDIAG_ENERGY because occupations "// &
1875 "are assigned after eigenspace minimization.")
1876 settings%do_rotation = .false.
1877 settings%do_ener = .false.
1878 settings%occupation_preconditioner = .false.
1879 settings%add_nondiag_energy = .false.
1880 END IF
1881
1882 ! write OT output
1883
1884 IF (output_unit > 0) THEN
1885 WRITE (output_unit, '(/,A)') " ----------------------------------- OT ---------------------------------------"
1886 IF (settings%do_rotation) THEN
1887 WRITE (output_unit, '(A)') " Allowing for rotations "
1888 END IF
1889 IF (settings%do_ener) THEN
1890 WRITE (output_unit, '(A,L2)') " Optimizing orbital energies "
1891 END IF
1892 SELECT CASE (settings%OT_METHOD)
1893 CASE ("SD")
1894 WRITE (output_unit, '(A)') " Minimizer : SD : steepest descent"
1895 CASE ("CG")
1896 WRITE (output_unit, '(A)') " Minimizer : CG : conjugate gradient"
1897 CASE ("DIIS")
1898 WRITE (output_unit, '(A)') " Minimizer : DIIS : direct inversion"
1899 WRITE (output_unit, '(A)') " in the iterative subspace"
1900 WRITE (output_unit, '(A,I3,A)') " using ", settings%diis_m, " DIIS vectors"
1901 IF (settings%safer_diis) THEN
1902 WRITE (output_unit, '(A,I3,A)') " safer DIIS on"
1903 ELSE
1904 WRITE (output_unit, '(A,I3,A)') " safer DIIS off"
1905 END IF
1906 CASE ("BROY")
1907 WRITE (output_unit, '(A)') " Minimizer : BROYDEN : Broyden "
1908 WRITE (output_unit, '(A,F16.8)') " BETA : ", settings%broyden_beta
1909 WRITE (output_unit, '(A,F16.8)') " GAMMA : ", settings%broyden_gamma
1910 WRITE (output_unit, '(A,F16.8)') " SIGMA : ", settings%broyden_sigma
1911 WRITE (output_unit, '(A,I3,A)') " using : - ", &
1912 settings%diis_m, " BROYDEN vectors"
1913 CASE ("LBFG")
1914 WRITE (output_unit, '(A)') " Minimizer : LBFGS : limited-memory BFGS"
1915 WRITE (output_unit, '(A,I3,A)') " using : ", &
1916 settings%diis_m, " secant pairs"
1917 WRITE (output_unit, '(A,ES12.4)') " curvature tolerance : ", &
1918 settings%lbfgs_curvature_tol
1919 WRITE (output_unit, '(A,L7)') " damp weak curvature : ", &
1920 settings%lbfgs_damping
1921 CASE DEFAULT
1922 WRITE (output_unit, '(3A)') " Minimizer : ", settings%OT_METHOD, " : UNKNOWN"
1923 END SELECT
1924 SELECT CASE (settings%preconditioner_name)
1925 CASE ("FULL_SINGLE")
1926 WRITE (output_unit, '(A)') " Preconditioner : FULL_SINGLE : diagonalization based"
1927 CASE ("FULL_SINGLE_INVERSE")
1928 WRITE (output_unit, '(A,/,A)') " Preconditioner : FULL_SINGLE_INVERSE : inversion of ", &
1929 " H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T"
1930 CASE ("FULL_ALL")
1931 WRITE (output_unit, '(A)') " Preconditioner : FULL_ALL : diagonalization, state selective"
1932 CASE ("FERMI_LOW_RANK")
1933 WRITE (output_unit, '(A)') &
1934 " Preconditioner : FERMI_LOW_RANK : rotationally covariant low-rank correction"
1935 CASE ("FULL_ALL_COVARIANT")
1936 WRITE (output_unit, '(A)') &
1937 " Preconditioner : FULL_ALL_COVARIANT : rotation-covariant Sylvester inverse"
1938 CASE ("FULL_KINETIC")
1939 WRITE (output_unit, '(A)') " Preconditioner : FULL_KINETIC : inversion of T + eS"
1940 CASE ("FULL_S_INVERSE")
1941 WRITE (output_unit, '(A)') " Preconditioner : FULL_S_INVERSE : cholesky inversion of S"
1942 CASE ("SPARSE_DIAG")
1943 WRITE (output_unit, '(A)') &
1944 " Preconditioner : SPARSE_DIAG : diagonal atomic block diagonalization"
1945 CASE ("SPARSE_KINETIC")
1946 WRITE (output_unit, '(A)') " Preconditioner : SPARSE_KINETIC : sparse linear solver for T + eS"
1947 CASE ("NONE")
1948 WRITE (output_unit, '(A)') " Preconditioner : NONE"
1949 CASE DEFAULT
1950 WRITE (output_unit, '(3A)') " Preconditioner : ", settings%preconditioner_name, " : UNKNOWN"
1951 END SELECT
1952
1953 IF (settings%preconditioner_type == ot_precond_fermi_low_rank) THEN
1954 IF (use_complex_kpoints .AND. settings%lattice_fft /= ot_lattice_fft_off) THEN
1955 WRITE (output_unit, '(A)') " Low-rank base : native K-point inverse of S(k)"
1956 ELSE IF (settings%lattice_fft == ot_lattice_fft_auto) THEN
1957 WRITE (output_unit, '(A)') " Low-rank base : LATTICE_FFT (AUTO)"
1958 ELSE IF (settings%lattice_fft == ot_lattice_fft_on) THEN
1959 WRITE (output_unit, '(A)') " Low-rank base : LATTICE_FFT"
1960 ELSE
1961 WRITE (output_unit, '(A,A)') " Low-rank base : ", trim(settings%low_rank_base_name)
1962 END IF
1963 END IF
1964 IF (use_complex_kpoints .AND. settings%lattice_fft /= ot_lattice_fft_off) THEN
1965 WRITE (output_unit, '(A)') " Lattice FFT : native Bloch blocks (no additional FFT)"
1966 ELSE
1967 WRITE (output_unit, '(A,A)') " Lattice FFT : ", trim(settings%lattice_fft_name)
1968 END IF
1969 IF (settings%lattice_fft_local_cells > 0) THEN
1970 WRITE (output_unit, '(A,I0)') " Local FFT cells: ", settings%lattice_fft_local_cells
1971 END IF
1972
1973 WRITE (output_unit, '(A)') " Precond_solver : "//trim(settings%precond_solver_name)
1974 IF (settings%precond_solver_type == ot_precond_solver_chebyshev) THEN
1975 WRITE (output_unit, '(A,I14)') " Chebyshev degree:", settings%chebyshev_degree
1976 END IF
1977 IF (settings%preconditioner_type == ot_precond_fermi_low_rank) THEN
1978 WRITE (output_unit, '(A,I14)') " Low-rank cap :", settings%fermi_low_rank_max_rank
1979 END IF
1980
1981 IF (settings%OT_METHOD == "SD" .OR. settings%OT_METHOD == "CG" .OR. &
1982 settings%OT_METHOD == "LBFG") THEN
1983 SELECT CASE (settings%line_search_method)
1984 CASE ("2PNT")
1985 WRITE (output_unit, '(A)') " Line search : 2PNT : 2 energies, one gradient"
1986 CASE ("3PNT")
1987 WRITE (output_unit, '(A)') " Line search : 3PNT : 3 energies"
1988 CASE ("GOLD")
1989 WRITE (output_unit, '(A)') " Line search : GOLD : bracketing and golden section search"
1990 WRITE (output_unit, '(A,F14.8)') " target rel accuracy : ", settings%gold_target
1991 CASE ("NONE")
1992 WRITE (output_unit, '(A)') " Line search : NONE"
1993 CASE DEFAULT
1994 WRITE (output_unit, '(3A)') " Line search : ", settings%line_search_method, " : UNKNOWN"
1995 END SELECT
1996 END IF
1997 WRITE (output_unit, '(A,F14.8,T49,A,F14.8)') " stepsize :", settings%ds_min, &
1998 " energy_gap :", settings%energy_gap
1999 IF (settings%ot_algorithm == 'TOD') THEN
2000 WRITE (output_unit, '(A,E14.5,T49,A,I14)') " eps_taylor :", settings%eps_taylor, &
2001 " max_taylor :", settings%max_taylor
2002 END IF
2003 IF (settings%ot_algorithm == 'REF') THEN
2004 WRITE (output_unit, '(A,1X,A,T49,A,I14)') " ortho_irac :", settings%ortho_irac, &
2005 " irac_degree :", settings%irac_degree
2006 WRITE (output_unit, '(A,I14,T49,A,E14.5)') " max_irac :", settings%max_irac, &
2007 " eps_irac :", settings%eps_irac
2008 WRITE (output_unit, '(A,E14.5,T49,A,E10.3)') " eps_irac_switch:", settings%eps_irac_switch, &
2009 " eps_irac_quick_exit:", settings%eps_irac_quick_exit
2010 WRITE (output_unit, '(A,L2)') " on_the_fly_loc :", settings%on_the_fly_loc
2011 END IF
2012 WRITE (output_unit, '(A)') " ----------------------------------- OT ---------------------------------------"
2013 WRITE (unit=output_unit, &
2014 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
2015 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
2016 repeat("-", 78)
2017 END IF
2018
2019 CALL timestop(handle)
2020
2021 END SUBROUTINE ot_readwrite_input
2022
2023END MODULE qs_ot_types
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:95
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:103
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2003
integer, save, public vandevondele2003
Definition bibliography.F:36
bibliography::weber2008
integer, save, public weber2008
Definition bibliography.F:36
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:222
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:808
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_add_on_diag
subroutine, public dbcsr_add_on_diag(matrix, alpha)
Adds the given scalar to the diagonal of the matrix. Reserves any missing diagonal blocks.
Definition cp_dbcsr_contrib.F:331
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_row_template
subroutine, public cp_dbcsr_m_by_n_from_row_template(matrix, template, n, sym)
Utility function to create dbcsr matrix, m x n matrix (n arbitrary) with the same processor grid and ...
Definition cp_dbcsr_operations.F:1186
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_template
subroutine, public cp_dbcsr_m_by_n_from_template(matrix, template, m, n, sym)
Utility function to create an arbitrary shaped dbcsr matrix with the same processor grid as the templ...
Definition cp_dbcsr_operations.F:1143
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_get
subroutine, public cp_fm_struct_get(fmstruct, para_env, context, descriptor, ncol_block, nrow_block, nrow_global, ncol_global, first_p_pos, row_indices, col_indices, nrow_local, ncol_local, nrow_locals, ncol_locals, local_leading_dimension)
returns the values of various attributes of the matrix structure
Definition cp_fm_struct.F:444
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::ot_precond_solver_chebyshev
integer, parameter, public ot_precond_solver_chebyshev
Definition input_constants.F:553
input_constants::ls_adapt
integer, parameter, public ls_adapt
Definition input_constants.F:537
input_constants::ot_chol_irac
integer, parameter, public ot_chol_irac
Definition input_constants.F:536
input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:537
input_constants::ot_low_rank_base_overlap
integer, parameter, public ot_low_rank_base_overlap
Definition input_constants.F:548
input_constants::ot_precond_full_all_covariant
integer, parameter, public ot_precond_full_all_covariant
Definition input_constants.F:539
input_constants::ot_algo_irac
integer, parameter, public ot_algo_irac
Definition input_constants.F:535
input_constants::ot_low_rank_base_lattice_fft
integer, parameter, public ot_low_rank_base_lattice_fft
Definition input_constants.F:548
input_constants::ot_algo_taylor_or_diag
integer, parameter, public ot_algo_taylor_or_diag
Definition input_constants.F:535
input_constants::ot_poly_irac
integer, parameter, public ot_poly_irac
Definition input_constants.F:536
input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:533
input_constants::ot_lattice_fft_on
integer, parameter, public ot_lattice_fft_on
Definition input_constants.F:550
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:539
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:206
input_constants::ot_lattice_fft_auto
integer, parameter, public ot_lattice_fft_auto
Definition input_constants.F:550
input_constants::ot_mini_diis
integer, parameter, public ot_mini_diis
Definition input_constants.F:533
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:553
input_constants::ot_lattice_fft_off
integer, parameter, public ot_lattice_fft_off
Definition input_constants.F:550
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:539
input_constants::ot_precond_solver_inv_chol
integer, parameter, public ot_precond_solver_inv_chol
Definition input_constants.F:553
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:539
input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:537
input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:537
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:539
input_constants::ot_lwdn_irac
integer, parameter, public ot_lwdn_irac
Definition input_constants.F:536
input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:537
input_constants::ot_precond_fermi_low_rank
integer, parameter, public ot_precond_fermi_low_rank
Definition input_constants.F:539
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:985
input_constants::ot_mini_lbfgs
integer, parameter, public ot_mini_lbfgs
Definition input_constants.F:533
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:539
input_constants::ot_mini_broyden
integer, parameter, public ot_mini_broyden
Definition input_constants.F:533
input_constants::ot_precond_solver_update
integer, parameter, public ot_precond_solver_update
Definition input_constants.F:553
input_constants::ot_mini_sd
integer, parameter, public ot_mini_sd
Definition input_constants.F:533
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:539
input_constants::ot_precond_solver_direct
integer, parameter, public ot_precond_solver_direct
Definition input_constants.F:553
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
message_passing::mp_para_env_release
subroutine, public mp_para_env_release(para_env)
releases the para object (to be called when you don't want anymore the shared copy of this object)
Definition message_passing.F:2163
preconditioner_types
types of preconditioners
Definition preconditioner_types.F:14
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
qs_ot_types
orbital transformations
Definition qs_ot_types.F:15
qs_ot_types::qs_ot_init
subroutine, public qs_ot_init(qs_ot_env)
init matrices, needs c0 and sc0 so that c0*sc0=1
Definition qs_ot_types.F:583
qs_ot_types::qs_ot_kpoint_preconditioner_supported
pure elemental logical function, public qs_ot_kpoint_preconditioner_supported(preconditioner_type, use_real_wfn)
Return whether a preconditioner is implemented for complex k-point OT.
Definition qs_ot_types.F:410
qs_ot_types::qs_ot_settings_init
subroutine, public qs_ot_settings_init(settings)
sets default values for the settings type
Definition qs_ot_types.F:309
qs_ot_types::qs_ot_allocate
subroutine, public qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k, energy_dimension)
allocates the data in qs_ot_env, for a calculation with fm_struct_ref ortho_k allows for specifying a...
Definition qs_ot_types.F:713
qs_ot_types::qs_ot_allocate_complex_state
subroutine, public qs_ot_allocate_complex_state(qs_ot_env, matrix_s)
...
Definition qs_ot_types.F:1153
qs_ot_types::qs_ot_check_channel_context
subroutine, public qs_ot_check_channel_context(qs_ot_env, nspin, nkpoint, restricted, require_kpoint, kp_range, wkp, require_local_state, require_complex_state)
validate the flat OT channel identity for spin and optional irreducible k-points
Definition qs_ot_types.F:501
qs_ot_types::ot_readwrite_input
subroutine, public ot_readwrite_input(settings, ot_section, output_unit, complex_kpoints, eigensolver)
...
Definition qs_ot_types.F:1596
qs_ot_types::qs_ot_number_of_channels
integer function, public qs_ot_number_of_channels(nspin, nkpoint, restricted)
number of OT optimization channels for spin and k-point resolved state
Definition qs_ot_types.F:383
qs_ot_types::qs_ot_set_context
subroutine, public qs_ot_set_context(qs_ot_env, spin_index, kpoint_index, local_kpoint_index, kpoint_weight)
label an OT environment by spin and optional irreducible k-point context
Definition qs_ot_types.F:362
qs_ot_types::qs_ot_kpoint_preconditioner_scale
pure elemental real(kind=dp) function, public qs_ot_kpoint_preconditioner_scale(kpoint_weight)
Scale an inverse k-point Hessian block consistently with its irreducible weight.
Definition qs_ot_types.F:463
qs_ot_types::qs_ot_channel_index
integer function, public qs_ot_channel_index(ispin, ikpoint, nspin)
flat OT channel index for a spin/k-point pair
Definition qs_ot_types.F:477
qs_ot_types::qs_ot_kpoint_preconditioner_solver_supported
pure elemental logical function, public qs_ot_kpoint_preconditioner_solver_supported(preconditioner_type, solver_type, use_real_wfn)
Return whether a solver is implemented for a complex k-point OT preconditioner.
Definition qs_ot_types.F:437
qs_ot_types::qs_ot_destroy
subroutine, public qs_ot_destroy(qs_ot_env)
deallocates data
Definition qs_ot_types.F:1359
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
preconditioner_types::preconditioner_type
Definition preconditioner_types.F:60
qs_ot_types::qs_ot_physical_secant_type
bounded physical endpoint history for one spin density at one K point
Definition qs_ot_types.F:129
qs_ot_types::qs_ot_settings_type
notice, this variable needs to be copyable, needed for spins as e.g. in qs_ot_scf
Definition qs_ot_types.F:80
qs_ot_types::qs_ot_type
Definition qs_ot_types.F:139