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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_reset_history
70 PUBLIC :: qs_ot_kpoint_preconditioner_solver_supported
71 PUBLIC :: qs_ot_kpoint_preconditioner_scale
72 PUBLIC :: qs_ot_kpoint_preconditioner_supported
73 PUBLIC :: qs_ot_number_of_channels
74 PUBLIC :: qs_ot_settings_init
75 PUBLIC :: qs_ot_set_context
76 PUBLIC :: ot_readwrite_input
77
78! **************************************************************************************************
79!> \brief notice, this variable needs to be copyable, needed for spins as e.g. in qs_ot_scf
80! **************************************************************************************************
81 TYPE qs_ot_settings_type
82 LOGICAL :: do_rotation = .false., do_ener = .false.
83 LOGICAL :: ks = .false.
84 CHARACTER(LEN=4) :: ot_method = ""
85 CHARACTER(LEN=3) :: ot_algorithm = ""
86 CHARACTER(LEN=4) :: line_search_method = ""
87 CHARACTER(LEN=20) :: preconditioner_name = ""
88 INTEGER :: preconditioner_type = -1
89 CHARACTER(LEN=20) :: low_rank_base_name = ""
90 INTEGER :: low_rank_base = ot_low_rank_base_overlap
91 CHARACTER(LEN=20) :: lattice_fft_name = ""
92 INTEGER :: lattice_fft = ot_lattice_fft_off
93 INTEGER :: lattice_fft_local_cells = 0
94 INTEGER :: cholesky_type = -1
95 INTEGER :: ot_state = 0
96 CHARACTER(LEN=20) :: precond_solver_name = ""
97 INTEGER :: precond_solver_type = -1
98 INTEGER :: chebyshev_degree = 8
99 INTEGER :: fermi_low_rank_max_rank = 48
100 LOGICAL :: safer_diis = .false.
101 REAL(kind=dp) :: ds_min = -1.0_dp
102 REAL(kind=dp) :: energy_gap = -1.0_dp
103 INTEGER :: diis_m = -1
104 REAL(kind=dp) :: lbfgs_curvature_tol = 1.0e-4_dp
105 LOGICAL :: lbfgs_damping = .true.
106 INTEGER :: max_scf_diis = 0
107 REAL(kind=dp) :: gold_target = -1.0_dp
108 REAL(kind=dp) :: eps_taylor = -1.0_dp ! minimum accuracy of Taylor expansion
109 INTEGER :: max_taylor = -1 ! maximum order of Taylor expansion before switching to diagonalization
110 INTEGER :: irac_degree = -1 ! used to control the refinement polynomial degree
111 INTEGER :: max_irac = -1 ! maximum number of iteration for refinement
112 REAL(kind=dp) :: eps_irac = -1.0_dp ! target accuracy for refinement
113 REAL(kind=dp) :: eps_irac_quick_exit = -1.0_dp
114 REAL(kind=dp) :: eps_irac_filter_matrix = -1.0_dp
115 REAL(kind=dp) :: eps_irac_switch = -1.0_dp
116 LOGICAL :: on_the_fly_loc = .false.
117 CHARACTER(LEN=4) :: ortho_irac = ""
118 LOGICAL :: occupation_preconditioner = .false., add_nondiag_energy = .false.
119 REAL(kind=dp) :: nondiag_energy_strength = -1.0_dp
120 REAL(kind=dp) :: broyden_beta = -1.0_dp, broyden_gamma = -1.0_dp, broyden_sigma = -1.0_dp
121 REAL(kind=dp) :: broyden_eta = -1.0_dp, broyden_omega = -1.0_dp, broyden_sigma_decrease = -1.0_dp
122 REAL(kind=dp) :: broyden_sigma_min = -1.0_dp
123 LOGICAL :: broyden_forget_history = .false., broyden_adaptive_sigma = .false.
124 LOGICAL :: broyden_enable_flip = .false.
125 END TYPE qs_ot_settings_type
126
127! **************************************************************************************************
128!> \brief bounded physical endpoint history for one spin density at one K point
129! **************************************************************************************************
130 TYPE qs_ot_physical_secant_type
131 TYPE(cp_fm_type), POINTER :: c0 => null(), c0_im => null()
132 TYPE(cp_fm_type), POINTER :: h0 => null(), h0_im => null()
133 TYPE(cp_fm_type), POINTER :: c_previous => null(), c_previous_im => null()
134 TYPE(cp_fm_type), POINTER :: y_previous => null(), y_previous_im => null()
135 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: occupation0, occupation_previous
136 LOGICAL :: reference_valid = .false., secant_valid = .false.
137 END TYPE qs_ot_physical_secant_type
138
139! **************************************************************************************************
140 TYPE qs_ot_type
141 ! this sets the method to be used
142 TYPE(qs_ot_settings_type) :: settings = qs_ot_settings_type()
143 LOGICAL :: restricted = .false.
144 INTEGER :: spin_index = 0, kpoint_index = 0, local_kpoint_index = 0
145 REAL(kind=dp) :: kpoint_weight = 1.0_dp
146 LOGICAL :: has_kpoint_context = .false.
147 LOGICAL :: state_allocated = .false.
148 LOGICAL :: has_complex_kpoint_state = .false.
149
150 ! first part of the variables, for occupied subspace invariant optimisation
151
152 ! add a preconditioner matrix. should be symmetric and positive definite
153 ! the type of this matrix might change in the future
154 TYPE(preconditioner_type), POINTER :: preconditioner => null()
155
156 ! these will/might change during iterations
157
158 ! OT / TOD
159 TYPE(dbcsr_type), POINTER :: matrix_p => null(), matrix_p_im => null()
160 TYPE(dbcsr_type), POINTER :: matrix_r => null(), matrix_r_im => null()
161 TYPE(dbcsr_type), POINTER :: matrix_sinp => null(), matrix_sinp_im => null()
162 TYPE(dbcsr_type), POINTER :: matrix_cosp => null(), matrix_cosp_im => null()
163 TYPE(dbcsr_type), POINTER :: matrix_sinp_b => null()
164 TYPE(dbcsr_type), POINTER :: matrix_cosp_b => null()
165 TYPE(dbcsr_type), POINTER :: matrix_buf1 => null(), matrix_buf1_im => null()
166 TYPE(dbcsr_type), POINTER :: matrix_buf2 => null(), matrix_buf2_im => null()
167 TYPE(dbcsr_type), POINTER :: matrix_buf3 => null(), matrix_buf3_im => null()
168 TYPE(dbcsr_type), POINTER :: matrix_buf4 => null(), matrix_buf4_im => null()
169 TYPE(dbcsr_type), POINTER :: matrix_os => null(), matrix_os_im => null()
170 TYPE(dbcsr_type), POINTER :: matrix_buf1_ortho => null(), matrix_buf1_ortho_im => null()
171 TYPE(dbcsr_type), POINTER :: matrix_buf2_ortho => null(), matrix_buf2_ortho_im => null()
172 TYPE(dbcsr_type), POINTER :: matrix_tmp_ortho => null()
173 TYPE(dbcsr_type), POINTER :: matrix_buf_nk => null(), matrix_buf_nk_im => null(), &
174 matrix_tmp_nk => null()
175
176 REAL(kind=dp), DIMENSION(:), POINTER :: evals => null()
177 REAL(kind=dp), DIMENSION(:), POINTER :: dum => null()
178
179 ! matrix os valid
180 LOGICAL :: os_valid = .false.
181 ! Consumed by ot_mini after synchronizing the restart across k-point groups.
182 LOGICAL :: preconditioner_changed = .false.
183
184 ! for efficient/parallel writing to the blacs_matrix
185 TYPE(mp_para_env_type), POINTER :: para_env => null()
186 TYPE(cp_blacs_env_type), POINTER :: blacs_env => null()
187
188 ! mo-like vectors
189 TYPE(dbcsr_type), POINTER :: matrix_c0 => null(), matrix_sc0 => null(), matrix_psc0 => null()
190 TYPE(dbcsr_type), POINTER :: matrix_c0_im => null(), matrix_sc0_im => null(), matrix_psc0_im => null()
191
192 ! OT / IR
193 TYPE(dbcsr_type), POINTER :: buf1_k_k_nosym => null(), buf2_k_k_nosym => null(), &
194 buf3_k_k_nosym => null(), buf4_k_k_nosym => null(), &
195 buf1_k_k_sym => null(), buf2_k_k_sym => null(), &
196 buf3_k_k_sym => null(), buf4_k_k_sym => null(), &
197 p_k_k_sym => null(), buf1_n_k => null(), buf1_n_k_dp => null()
198
199 ! only here for the ease of programming. These will have to be supplied
200 ! explicitly at all times
201 TYPE(dbcsr_type), POINTER :: matrix_x => null(), matrix_sx => null(), matrix_gx => null()
202 TYPE(dbcsr_type), POINTER :: matrix_x_im => null(), matrix_sx_im => null(), matrix_gx_im => null()
203 TYPE(dbcsr_type), POINTER :: matrix_preconditioned_gx => null(), &
204 matrix_preconditioned_gx_im => null()
205 TYPE(dbcsr_type), POINTER :: matrix_response_gx => null(), matrix_response_gx_im => null()
206 TYPE(dbcsr_type), POINTER :: matrix_mermin_g0 => null(), matrix_mermin_g0_im => null()
207 TYPE(dbcsr_type), POINTER :: matrix_ref_inv_sqrt => null(), matrix_ref_inv_sqrt_im => null()
208 ! ROKS shares one orbital channel between two physical spin-density histories.
209 TYPE(qs_ot_physical_secant_type), DIMENSION(2) :: mermin_physical
210 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ener_mermin_g0
211 LOGICAL :: mermin_gradient_ref_valid = .false.
212 TYPE(dbcsr_type), POINTER :: matrix_dx => null(), matrix_gx_old => null()
213 TYPE(dbcsr_type), POINTER :: matrix_dx_im => null(), matrix_gx_old_im => null()
214
215 LOGICAL :: use_gx_old = .false., use_dx = .false.
216
217 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h_e => null(), matrix_h_x => null()
218 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h_e_im => null(), matrix_h_x_im => null()
219 REAL(kind=dp), DIMENSION(:), POINTER :: lbfgs_rho => null(), lbfgs_yy => null()
220 REAL(kind=dp), DIMENSION(:), POINTER :: lbfgs_sy_rotation => null(), &
221 lbfgs_yy_rotation => null()
222
223 REAL(kind=dp), DIMENSION(:, :), POINTER :: ls_diis => null()
224 REAL(kind=dp), DIMENSION(:, :), POINTER :: lss_diis => null()
225 REAL(kind=dp), DIMENSION(:), POINTER :: c_diis => null()
226 REAL(kind=dp), DIMENSION(:), POINTER :: c_broy => null()
227 REAL(kind=dp), DIMENSION(:), POINTER :: energy_h => null()
228 INTEGER, DIMENSION(:), POINTER :: ipivot => null()
229
230 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
231 INTEGER :: line_search_left = -1, line_search_right = -1, line_search_mid = -1
232 INTEGER :: line_search_count = -1
233 LOGICAL :: line_search_might_be_done = .false.
234 REAL(kind=dp) :: delta = -1.0_dp, gnorm = -1.0_dp, gnorm_old = -1.0_dp, etotal = -1.0_dp, gradient = -1.0_dp
235 LOGICAL :: energy_only = .false.
236 INTEGER :: diis_iter = -1
237 CHARACTER(LEN=8) :: ot_method_full = ""
238 INTEGER :: ot_count = -1
239 REAL(kind=dp) :: ds_min = -1.0_dp
240 REAL(kind=dp) :: broyden_adaptive_sigma = -1.0_dp
241
242 LOGICAL :: do_taylor = .false.
243 INTEGER :: taylor_order = -1
244 REAL(kind=dp) :: largest_eval_upper_bound = -1.0_dp
245
246 ! second part of the variables, if an explicit rotation is required as well
247 TYPE(dbcsr_type), POINTER :: rot_mat_u => null() ! rotation matrix
248 TYPE(dbcsr_type), POINTER :: rot_mat_u_im => null() ! imaginary part at complex k points
249 TYPE(dbcsr_type), POINTER :: rot_mat_x => null() ! antisymmetric matrix that parametrises rot_matrix_u
250 TYPE(dbcsr_type), POINTER :: rot_mat_x_im => null() ! symmetric imaginary generator component
251 TYPE(dbcsr_type), POINTER :: rot_mat_dedu => null() ! derivative of the total energy wrt to u
252 TYPE(dbcsr_type), POINTER :: rot_mat_dedu_im => null()
253 TYPE(dbcsr_type), POINTER :: rot_mat_chc => null() ! for convencience, the matrix c^T H c
254 TYPE(dbcsr_type), POINTER :: rot_mat_chc_im => null()
255
256 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_e => null()
257 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_x => null()
258 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_e_im => null()
259 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_x_im => null()
260 TYPE(dbcsr_type), POINTER :: rot_mat_gx => null()
261 TYPE(dbcsr_type), POINTER :: rot_mat_gx_im => null()
262 TYPE(dbcsr_type), POINTER :: rot_mat_response_gx => null()
263 TYPE(dbcsr_type), POINTER :: rot_mat_response_gx_im => null()
264 TYPE(dbcsr_type), POINTER :: rot_mat_mermin_g0 => null()
265 TYPE(dbcsr_type), POINTER :: rot_mat_mermin_g0_im => null()
266 TYPE(dbcsr_type), POINTER :: rot_mat_gx_old => null()
267 TYPE(dbcsr_type), POINTER :: rot_mat_gx_old_im => null()
268 TYPE(dbcsr_type), POINTER :: rot_mat_dx => null()
269 TYPE(dbcsr_type), POINTER :: rot_mat_dx_im => null()
270
271 REAL(kind=dp), DIMENSION(:), POINTER :: rot_mat_evals => null()
272 TYPE(dbcsr_type), POINTER :: rot_mat_evec_re => null()
273 TYPE(dbcsr_type), POINTER :: rot_mat_evec_im => null()
274 LOGICAL :: rotation_response_valid = .false.
275 LOGICAL :: response_candidate_pending = .false.
276 LOGICAL :: response_shadow_pending = .false.
277 INTEGER :: response_candidate_directions = 0
278 INTEGER :: response_candidate_good_samples = 0
279 INTEGER :: response_candidate_cooldown = 0
280 INTEGER :: response_shadow_good_samples = 0
281 REAL(kind=dp) :: response_model_curvature = 0.0_dp
282 REAL(kind=dp) :: response_shadow_curvature = 0.0_dp
283 LOGICAL :: response_hxc_direction_valid = .false.
284 REAL(kind=dp) :: response_reference_energy = 0.0_dp
285 REAL(kind=dp) :: response_reference_residual = 0.0_dp
286 REAL(kind=dp) :: response_predicted_slope = 0.0_dp
287 REAL(kind=dp) :: response_predicted_curvature = 0.0_dp
288
289 ! third part of the variables, if we need to optimize orbital energies
290 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_x => null()
291 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_rayleigh => null()
292 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_dx => null()
293 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_gx => null()
294 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_preconditioned_gx => null()
295 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_response_gx => null()
296 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_gx_old => null()
297 REAL(kind=dp), POINTER, DIMENSION(:, :) :: ener_h_e => null()
298 REAL(kind=dp), POINTER, DIMENSION(:, :) :: ener_h_x => null()
299 END TYPE qs_ot_type
300
301 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'qs_ot_types'
302
303CONTAINS
304
305! **************************************************************************************************
306!> \brief sets default values for the settings type
307!> \param settings ...
308!> \par History
309!> 10.2004 created [Joost VandeVondele]
310! **************************************************************************************************
311 SUBROUTINE qs_ot_settings_init(settings)
312 TYPE(qs_ot_settings_type) :: settings
313
314 settings%ot_method = "CG"
315 settings%ot_algorithm = "TOD"
316 settings%diis_m = 7
317 settings%lbfgs_curvature_tol = 1.0e-4_dp
318 settings%lbfgs_damping = .true.
319 settings%preconditioner_name = "FULL_KINETIC"
320 settings%preconditioner_type = ot_precond_full_kinetic
321 settings%low_rank_base_name = "OVERLAP_INVERSE"
322 settings%low_rank_base = ot_low_rank_base_overlap
323 settings%lattice_fft_name = "OFF"
324 settings%lattice_fft = ot_lattice_fft_off
325 settings%lattice_fft_local_cells = 0
326 settings%cholesky_type = cholesky_reduce
327 settings%precond_solver_name = "CHOLESKY_INVERSE"
328 settings%precond_solver_type = ot_precond_solver_inv_chol
329 settings%chebyshev_degree = 8
330 settings%fermi_low_rank_max_rank = 48
331 settings%line_search_method = "2PNT"
332 settings%ds_min = 0.15_dp
333 settings%safer_diis = .true.
334 settings%energy_gap = 0.2_dp
335 settings%eps_taylor = 1.0e-16_dp
336 settings%max_taylor = 4
337 settings%gold_target = 0.01_dp
338 settings%do_rotation = .false.
339 settings%do_ener = .false.
340 settings%irac_degree = 4
341 settings%max_irac = 50
342 settings%max_scf_diis = 0
343 settings%eps_irac = 1.0e-10_dp
344 settings%eps_irac_quick_exit = 1.0e-5_dp
345 settings%eps_irac_switch = 1.0e-2_dp
346 settings%eps_irac_filter_matrix = 0.0_dp
347 settings%on_the_fly_loc = .false.
348 settings%ortho_irac = "CHOL"
349 settings%ks = .true.
350 settings%occupation_preconditioner = .false.
351 settings%add_nondiag_energy = .false.
352 settings%nondiag_energy_strength = 0.0_dp
353
354 END SUBROUTINE qs_ot_settings_init
355
356! **************************************************************************************************
357!> \brief label an OT environment by spin and optional irreducible k-point context
358!> \param qs_ot_env ...
359!> \param spin_index ...
360!> \param kpoint_index ...
361!> \param local_kpoint_index ...
362!> \param kpoint_weight ...
363! **************************************************************************************************
364 SUBROUTINE qs_ot_set_context(qs_ot_env, spin_index, kpoint_index, local_kpoint_index, kpoint_weight)
365 TYPE(qs_ot_type) :: qs_ot_env
366 INTEGER, INTENT(IN), OPTIONAL :: spin_index, kpoint_index, &
367 local_kpoint_index
368 REAL(kind=dp), INTENT(IN), OPTIONAL :: kpoint_weight
369
370 IF (PRESENT(spin_index)) qs_ot_env%spin_index = spin_index
371 IF (PRESENT(kpoint_index)) qs_ot_env%kpoint_index = kpoint_index
372 IF (PRESENT(local_kpoint_index)) qs_ot_env%local_kpoint_index = local_kpoint_index
373 IF (PRESENT(kpoint_weight)) qs_ot_env%kpoint_weight = kpoint_weight
374 qs_ot_env%has_kpoint_context = PRESENT(kpoint_index) .OR. PRESENT(local_kpoint_index)
375
376 END SUBROUTINE qs_ot_set_context
377
378! **************************************************************************************************
379!> \brief number of OT optimization channels for spin and k-point resolved state
380!> \param nspin ...
381!> \param nkpoint ...
382!> \param restricted ...
383!> \return ...
384! **************************************************************************************************
385 INTEGER FUNCTION qs_ot_number_of_channels(nspin, nkpoint, restricted)
386 INTEGER, INTENT(IN) :: nspin
387 INTEGER, INTENT(IN), OPTIONAL :: nkpoint
388 LOGICAL, INTENT(IN), OPTIONAL :: restricted
389
390 INTEGER :: nkpoint_eff, nspin_eff
391
392 nspin_eff = nspin
393 IF (PRESENT(restricted)) THEN
394 IF (restricted) nspin_eff = 1
395 END IF
396 nkpoint_eff = 1
397 IF (PRESENT(nkpoint)) nkpoint_eff = nkpoint
398
399 cpassert(nspin_eff >= 1)
400 cpassert(nkpoint_eff >= 1)
401 qs_ot_number_of_channels = nspin_eff*nkpoint_eff
402
403 END FUNCTION qs_ot_number_of_channels
404
405! **************************************************************************************************
406!> \brief Return whether a preconditioner is implemented for complex k-point OT.
407!> \param preconditioner_type selected OT preconditioner
408!> \param use_real_wfn whether the k-point channel stores a real wavefunction
409!> \return ...
410! **************************************************************************************************
411 PURE ELEMENTAL FUNCTION qs_ot_kpoint_preconditioner_supported(preconditioner_type, use_real_wfn) &
412 result(supported)
413 INTEGER, INTENT(IN) :: preconditioner_type
414 LOGICAL, INTENT(IN) :: use_real_wfn
415 LOGICAL :: supported
416
417 supported = .false.
418 IF (.NOT. use_real_wfn) THEN
419 supported = preconditioner_type == ot_precond_none .OR. &
420 preconditioner_type == ot_precond_fermi_low_rank .OR. &
421 preconditioner_type == ot_precond_full_all .OR. &
422 preconditioner_type == ot_precond_full_single .OR. &
423 preconditioner_type == ot_precond_full_all_covariant .OR. &
424 preconditioner_type == ot_precond_full_single_inverse .OR. &
425 preconditioner_type == ot_precond_full_kinetic .OR. &
426 preconditioner_type == ot_precond_s_inverse
427 END IF
428
429 END FUNCTION qs_ot_kpoint_preconditioner_supported
430
431! **************************************************************************************************
432!> \brief Return whether a solver is implemented for a complex k-point OT preconditioner.
433!> \param preconditioner_type selected OT preconditioner
434!> \param solver_type selected preconditioner solver
435!> \param use_real_wfn whether the k-point channel stores a real wavefunction
436!> \return ...
437! **************************************************************************************************
438 PURE ELEMENTAL FUNCTION qs_ot_kpoint_preconditioner_solver_supported( &
439 preconditioner_type, solver_type, use_real_wfn) RESULT(supported)
440 INTEGER, INTENT(IN) :: preconditioner_type, solver_type
441 LOGICAL, INTENT(IN) :: use_real_wfn
442 LOGICAL :: supported
443
444 supported = qs_ot_kpoint_preconditioner_supported(preconditioner_type, use_real_wfn)
445 IF (.NOT. supported) RETURN
446 IF (preconditioner_type == ot_precond_fermi_low_rank .OR. &
447 preconditioner_type == ot_precond_full_all .OR. &
448 preconditioner_type == ot_precond_full_all_covariant .OR. &
449 preconditioner_type == ot_precond_full_single) THEN
450 supported = solver_type == ot_precond_solver_default
451 ELSE IF (preconditioner_type == ot_precond_full_single_inverse .OR. &
452 preconditioner_type == ot_precond_full_kinetic .OR. &
453 preconditioner_type == ot_precond_s_inverse) THEN
454 supported = solver_type == ot_precond_solver_default .OR. &
455 solver_type == ot_precond_solver_inv_chol
456 END IF
457
458 END FUNCTION qs_ot_kpoint_preconditioner_solver_supported
459
460! **************************************************************************************************
461!> \brief Scale an inverse k-point Hessian block consistently with its irreducible weight.
462!> \param kpoint_weight positive irreducible k-point weight
463!> \return ...
464! **************************************************************************************************
465 PURE ELEMENTAL REAL(KIND=dp) FUNCTION qs_ot_kpoint_preconditioner_scale(kpoint_weight)
466 REAL(kind=dp), INTENT(IN) :: kpoint_weight
467
468 qs_ot_kpoint_preconditioner_scale = 1.0_dp/kpoint_weight
469
470 END FUNCTION qs_ot_kpoint_preconditioner_scale
471
472! **************************************************************************************************
473!> \brief flat OT channel index for a spin/k-point pair
474!> \param ispin ...
475!> \param ikpoint ...
476!> \param nspin ...
477!> \return ...
478! **************************************************************************************************
479 INTEGER FUNCTION qs_ot_channel_index(ispin, ikpoint, nspin)
480 INTEGER, INTENT(IN) :: ispin, ikpoint, nspin
481
482 cpassert(ispin >= 1)
483 cpassert(ikpoint >= 1)
484 cpassert(nspin >= 1)
485 cpassert(ispin <= nspin)
486 qs_ot_channel_index = (ikpoint - 1)*nspin + ispin
487
488 END FUNCTION qs_ot_channel_index
489
490! **************************************************************************************************
491!> \brief validate the flat OT channel identity for spin and optional irreducible k-points
492!> \param qs_ot_env ...
493!> \param nspin ...
494!> \param nkpoint ...
495!> \param restricted ...
496!> \param require_kpoint ...
497!> \param kp_range ...
498!> \param wkp ...
499!> \param require_local_state ...
500!> \param require_complex_state ...
501! **************************************************************************************************
502 SUBROUTINE qs_ot_check_channel_context(qs_ot_env, nspin, nkpoint, restricted, require_kpoint, &
503 kp_range, wkp, require_local_state, require_complex_state)
504 TYPE(qs_ot_type), DIMENSION(:), INTENT(IN) :: qs_ot_env
505 INTEGER, INTENT(IN) :: nspin
506 INTEGER, INTENT(IN), OPTIONAL :: nkpoint
507 LOGICAL, INTENT(IN), OPTIONAL :: restricted, require_kpoint
508 INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: kp_range
509 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: wkp
510 LOGICAL, INTENT(IN), OPTIONAL :: require_local_state, &
511 require_complex_state
512
513 INTEGER :: expected_local_kpoint, ikpoint, ispin, &
514 nkpoint_eff, nspin_eff, ot_channel
515 LOGICAL :: check_complex_state, &
516 check_kpoint_context, &
517 check_local_state, check_weights, &
518 context_ok, restricted_eff
519 REAL(kind=dp) :: weight_tol
520
521 nkpoint_eff = 1
522 IF (PRESENT(nkpoint)) nkpoint_eff = nkpoint
523 nspin_eff = nspin
524 restricted_eff = .false.
525 IF (PRESENT(restricted)) THEN
526 restricted_eff = restricted
527 IF (restricted_eff) nspin_eff = 1
528 END IF
529
530 check_kpoint_context = (nkpoint_eff > 1)
531 IF (PRESENT(require_kpoint)) check_kpoint_context = require_kpoint
532 check_weights = .false.
533 IF (PRESENT(wkp)) check_weights = ASSOCIATED(wkp)
534 check_local_state = .false.
535 IF (PRESENT(require_local_state)) check_local_state = require_local_state
536 check_complex_state = .false.
537 IF (PRESENT(require_complex_state)) check_complex_state = require_complex_state
538
539 context_ok = (SIZE(qs_ot_env) == qs_ot_number_of_channels(nspin, &
540 nkpoint=nkpoint_eff, &
541 restricted=restricted_eff))
542 cpassert(context_ok)
543 DO ikpoint = 1, nkpoint_eff
544 expected_local_kpoint = 0
545 IF (PRESENT(kp_range)) THEN
546 IF (ikpoint >= kp_range(1) .AND. ikpoint <= kp_range(2)) THEN
547 expected_local_kpoint = ikpoint - kp_range(1) + 1
548 END IF
549 END IF
550 DO ispin = 1, nspin_eff
551 ot_channel = qs_ot_channel_index(ispin, ikpoint, nspin_eff)
552 cpassert(qs_ot_env(ot_channel)%spin_index == ispin)
553 IF (check_kpoint_context) THEN
554 cpassert(qs_ot_env(ot_channel)%has_kpoint_context)
555 cpassert(qs_ot_env(ot_channel)%kpoint_index == ikpoint)
556 IF (PRESENT(kp_range)) THEN
557 context_ok = (qs_ot_env(ot_channel)%local_kpoint_index == expected_local_kpoint)
558 cpassert(context_ok)
559 END IF
560 IF (check_weights) THEN
561 weight_tol = 1000.0_dp*epsilon(1.0_dp)*max(1.0_dp, abs(wkp(ikpoint)))
562 context_ok = (abs(qs_ot_env(ot_channel)%kpoint_weight - wkp(ikpoint)) <= weight_tol)
563 cpassert(context_ok)
564 END IF
565 END IF
566 IF (check_local_state) THEN
567 IF (expected_local_kpoint > 0 .OR. .NOT. PRESENT(kp_range)) THEN
568 cpassert(qs_ot_env(ot_channel)%state_allocated)
569 IF (check_complex_state) THEN
570 cpassert(qs_ot_env(ot_channel)%has_complex_kpoint_state)
571 END IF
572 ELSE
573 cpassert(.NOT. qs_ot_env(ot_channel)%state_allocated)
574 END IF
575 END IF
576 END DO
577 END DO
578
579 END SUBROUTINE qs_ot_check_channel_context
580
581! **************************************************************************************************
582!> \brief Restart the minimizer at the current point without changing its coordinates or gradient.
583!> \param qs_ot_env OT channel state
584! **************************************************************************************************
585 SUBROUTINE qs_ot_reset_history(qs_ot_env)
586 TYPE(qs_ot_type) :: qs_ot_env
587
588 qs_ot_env%OT_energy(:) = 0.0_dp
589 qs_ot_env%OT_pos(:) = 0.0_dp
590 qs_ot_env%OT_grad(:) = 0.0_dp
591 qs_ot_env%line_search_count = 0
592
593 qs_ot_env%energy_only = .false.
594 qs_ot_env%gnorm_old = 1.0_dp
595 qs_ot_env%diis_iter = 0
596 qs_ot_env%ds_min = qs_ot_env%settings%ds_min
597 qs_ot_env%line_search_might_be_done = .false.
598 qs_ot_env%mermin_gradient_ref_valid = .false.
599 qs_ot_env%preconditioner_changed = .false.
600
601 IF (qs_ot_env%use_dx) THEN
602 CALL dbcsr_set(qs_ot_env%matrix_dx, 0.0_dp)
603 END IF
604 IF (qs_ot_env%use_dx .AND. ASSOCIATED(qs_ot_env%matrix_dx_im)) THEN
605 CALL dbcsr_set(qs_ot_env%matrix_dx_im, 0.0_dp)
606 END IF
607
608 IF (qs_ot_env%use_gx_old) THEN
609 CALL dbcsr_set(qs_ot_env%matrix_gx_old, 0.0_dp)
610 END IF
611 IF (qs_ot_env%use_gx_old .AND. ASSOCIATED(qs_ot_env%matrix_gx_old_im)) THEN
612 CALL dbcsr_set(qs_ot_env%matrix_gx_old_im, 0.0_dp)
613 END IF
614
615 IF (qs_ot_env%settings%ot_method == "LBFG") THEN
616 qs_ot_env%lbfgs_rho = 0.0_dp
617 qs_ot_env%lbfgs_yy = 0.0_dp
618 qs_ot_env%lbfgs_sy_rotation = 0.0_dp
619 qs_ot_env%lbfgs_yy_rotation = 0.0_dp
620 END IF
621
622 IF (qs_ot_env%settings%do_rotation) THEN
623 qs_ot_env%rotation_response_valid = .false.
624 qs_ot_env%response_candidate_pending = .false.
625 qs_ot_env%response_shadow_pending = .false.
626 qs_ot_env%response_candidate_directions = 0
627 qs_ot_env%response_candidate_good_samples = 0
628 qs_ot_env%response_candidate_cooldown = 0
629 qs_ot_env%response_shadow_good_samples = 0
630 qs_ot_env%response_model_curvature = 0.0_dp
631 qs_ot_env%response_shadow_curvature = 0.0_dp
632 qs_ot_env%response_hxc_direction_valid = .false.
633 qs_ot_env%response_reference_energy = 0.0_dp
634 qs_ot_env%response_reference_residual = 0.0_dp
635 qs_ot_env%response_predicted_slope = 0.0_dp
636 qs_ot_env%response_predicted_curvature = 0.0_dp
637 IF (qs_ot_env%use_dx) THEN
638 CALL dbcsr_set(qs_ot_env%rot_mat_dx, 0.0_dp)
639 IF (ASSOCIATED(qs_ot_env%rot_mat_dx_im)) CALL dbcsr_set(qs_ot_env%rot_mat_dx_im, 0.0_dp)
640 END IF
641 IF (qs_ot_env%use_gx_old) THEN
642 CALL dbcsr_set(qs_ot_env%rot_mat_gx_old, 0.0_dp)
643 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old_im)) CALL dbcsr_set(qs_ot_env%rot_mat_gx_old_im, 0.0_dp)
644 END IF
645 END IF
646 IF (qs_ot_env%settings%do_ener) THEN
647 IF (qs_ot_env%use_dx) THEN
648 qs_ot_env%ener_dx(:) = 0.0_dp
649 END IF
650 IF (qs_ot_env%use_gx_old) THEN
651 qs_ot_env%ener_gx_old(:) = 0.0_dp
652 END IF
653 END IF
654
655 END SUBROUTINE qs_ot_reset_history
656
657! **************************************************************************************************
658!> \brief init matrices, needs c0 and sc0 so that c0*sc0=1
659!> \param qs_ot_env ...
660! **************************************************************************************************
661 SUBROUTINE qs_ot_init(qs_ot_env)
662 TYPE(qs_ot_type) :: qs_ot_env
663
664 CALL qs_ot_reset_history(qs_ot_env)
665 qs_ot_env%os_valid = .false.
666
667 CALL dbcsr_set(qs_ot_env%matrix_gx, 0.0_dp)
668 IF (ASSOCIATED(qs_ot_env%matrix_gx_im)) THEN
669 CALL dbcsr_set(qs_ot_env%matrix_gx_im, 0.0_dp)
670 END IF
671 IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx)) THEN
672 CALL dbcsr_set(qs_ot_env%matrix_preconditioned_gx, 0.0_dp)
673 END IF
674 IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx_im)) THEN
675 CALL dbcsr_set(qs_ot_env%matrix_preconditioned_gx_im, 0.0_dp)
676 END IF
677 IF (ASSOCIATED(qs_ot_env%matrix_response_gx)) CALL dbcsr_set(qs_ot_env%matrix_response_gx, 0.0_dp)
678 IF (ASSOCIATED(qs_ot_env%matrix_response_gx_im)) THEN
679 CALL dbcsr_set(qs_ot_env%matrix_response_gx_im, 0.0_dp)
680 END IF
681 IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0)) CALL dbcsr_set(qs_ot_env%matrix_mermin_g0, 0.0_dp)
682 IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0_im)) THEN
683 CALL dbcsr_set(qs_ot_env%matrix_mermin_g0_im, 0.0_dp)
684 END IF
685
686 IF (qs_ot_env%settings%do_rotation) THEN
687 CALL dbcsr_set(qs_ot_env%rot_mat_u, 0.0_dp)
688 CALL dbcsr_add_on_diag(qs_ot_env%rot_mat_u, 1.0_dp)
689 CALL dbcsr_set(qs_ot_env%rot_mat_x, 0.0_dp)
690 CALL dbcsr_set(qs_ot_env%rot_mat_dedu, 0.0_dp)
691 CALL dbcsr_set(qs_ot_env%rot_mat_chc, 0.0_dp)
692 CALL dbcsr_set(qs_ot_env%rot_mat_gx, 0.0_dp)
693 IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx)) THEN
694 CALL dbcsr_set(qs_ot_env%rot_mat_response_gx, 0.0_dp)
695 END IF
696 IF (ASSOCIATED(qs_ot_env%rot_mat_u_im)) CALL dbcsr_set(qs_ot_env%rot_mat_u_im, 0.0_dp)
697 IF (ASSOCIATED(qs_ot_env%rot_mat_x_im)) CALL dbcsr_set(qs_ot_env%rot_mat_x_im, 0.0_dp)
698 IF (ASSOCIATED(qs_ot_env%rot_mat_dedu_im)) CALL dbcsr_set(qs_ot_env%rot_mat_dedu_im, 0.0_dp)
699 IF (ASSOCIATED(qs_ot_env%rot_mat_chc_im)) CALL dbcsr_set(qs_ot_env%rot_mat_chc_im, 0.0_dp)
700 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_im)) CALL dbcsr_set(qs_ot_env%rot_mat_gx_im, 0.0_dp)
701 IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx_im)) THEN
702 CALL dbcsr_set(qs_ot_env%rot_mat_response_gx_im, 0.0_dp)
703 END IF
704 IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0)) THEN
705 CALL dbcsr_set(qs_ot_env%rot_mat_mermin_g0, 0.0_dp)
706 END IF
707 IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0_im)) THEN
708 CALL dbcsr_set(qs_ot_env%rot_mat_mermin_g0_im, 0.0_dp)
709 END IF
710 END IF
711 IF (qs_ot_env%settings%do_ener) THEN
712 qs_ot_env%ener_rayleigh(:) = 0.0_dp
713 qs_ot_env%ener_gx(:) = 0.0_dp
714 IF (ASSOCIATED(qs_ot_env%ener_preconditioned_gx)) THEN
715 qs_ot_env%ener_preconditioned_gx(:) = 0.0_dp
716 END IF
717 IF (ASSOCIATED(qs_ot_env%ener_response_gx)) qs_ot_env%ener_response_gx(:) = 0.0_dp
718 IF (ALLOCATED(qs_ot_env%ener_mermin_g0)) qs_ot_env%ener_mermin_g0(:) = 0.0_dp
719 END IF
720
721 END SUBROUTINE qs_ot_init
722
723! **************************************************************************************************
724!> \brief allocates the data in qs_ot_env, for a calculation with fm_struct_ref
725!> ortho_k allows for specifying an additional orthogonal subspace (i.e. c will
726!> be kept orthogonal provided c0 was, used in qs_ot_eigensolver)
727!> \param qs_ot_env ...
728!> \param matrix_s ...
729!> \param fm_struct_ref ...
730!> \param ortho_k ...
731!> \param energy_dimension number of auxiliary energy variables, defaults to the orbital count
732! **************************************************************************************************
733 SUBROUTINE qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k, energy_dimension)
734 TYPE(qs_ot_type) :: qs_ot_env
735 TYPE(dbcsr_type), POINTER :: matrix_s
736 TYPE(cp_fm_struct_type), POINTER :: fm_struct_ref
737 INTEGER, OPTIONAL :: ortho_k, energy_dimension
738
739 INTEGER :: i, k, m_diis, my_energy_dimension, &
740 my_ortho_k, n, ncoef, nhistory
741 TYPE(cp_blacs_env_type), POINTER :: context
742 TYPE(mp_para_env_type), POINTER :: para_env
743
744 CALL cite_reference(vandevondele2003)
745
746 cpassert(.NOT. qs_ot_env%state_allocated)
747 qs_ot_env%has_complex_kpoint_state = .false.
748 NULLIFY (qs_ot_env%preconditioner)
749 NULLIFY (qs_ot_env%matrix_psc0)
750 NULLIFY (qs_ot_env%matrix_psc0_im)
751 NULLIFY (qs_ot_env%para_env)
752 NULLIFY (qs_ot_env%blacs_env)
753
754 CALL cp_fm_struct_get(fm_struct_ref, nrow_global=n, ncol_global=k, &
755 para_env=para_env, context=context)
756
757 qs_ot_env%para_env => para_env
758 qs_ot_env%blacs_env => context
759 CALL para_env%retain()
760 CALL context%retain()
761
762 IF (PRESENT(ortho_k)) THEN
763 my_ortho_k = ortho_k
764 ELSE
765 my_ortho_k = k
766 END IF
767 my_energy_dimension = k
768 IF (PRESENT(energy_dimension)) my_energy_dimension = energy_dimension
769 IF (qs_ot_env%settings%do_ener) THEN
770 cpassert(my_energy_dimension > 0)
771 END IF
772
773 m_diis = qs_ot_env%settings%diis_m
774
775 qs_ot_env%use_gx_old = .false.
776 qs_ot_env%use_dx = .false.
777
778 SELECT CASE (qs_ot_env%settings%ot_method)
779 CASE ("SD")
780 ! nothing
781 CASE ("CG", "LBFG")
782 qs_ot_env%use_gx_old = .true.
783 qs_ot_env%use_dx = .true.
784 IF (qs_ot_env%settings%ot_method == "LBFG" .AND. m_diis < 1) cpabort("m_diis less than one")
785 CASE ("DIIS", "BROY")
786 IF (m_diis < 1) cpabort("m_diis less than one")
787 CASE DEFAULT
788 cpabort("Unknown option")
789 END SELECT
790
791 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
792 qs_ot_env%settings%ot_method == "BROY") THEN
793 ALLOCATE (qs_ot_env%ls_diis(m_diis + 1, m_diis + 1))
794 qs_ot_env%ls_diis = 0.0_dp
795 ALLOCATE (qs_ot_env%lss_diis(m_diis + 1, m_diis + 1))
796 ALLOCATE (qs_ot_env%c_diis(m_diis + 1))
797 ALLOCATE (qs_ot_env%c_broy(m_diis))
798 ALLOCATE (qs_ot_env%energy_h(m_diis))
799 ALLOCATE (qs_ot_env%ipivot(m_diis + 1))
800 END IF
801 IF (qs_ot_env%settings%ot_method == "LBFG") THEN
802 ALLOCATE (qs_ot_env%lbfgs_rho(m_diis), qs_ot_env%lbfgs_yy(m_diis), &
803 qs_ot_env%lbfgs_sy_rotation(m_diis), qs_ot_env%lbfgs_yy_rotation(m_diis))
804 qs_ot_env%lbfgs_rho = 0.0_dp
805 qs_ot_env%lbfgs_yy = 0.0_dp
806 qs_ot_env%lbfgs_sy_rotation = 0.0_dp
807 qs_ot_env%lbfgs_yy_rotation = 0.0_dp
808 END IF
809
810 ALLOCATE (qs_ot_env%evals(k))
811 ALLOCATE (qs_ot_env%dum(k))
812
813 NULLIFY (qs_ot_env%matrix_os)
814 NULLIFY (qs_ot_env%matrix_os_im)
815 NULLIFY (qs_ot_env%matrix_buf1_ortho)
816 NULLIFY (qs_ot_env%matrix_buf1_ortho_im)
817 NULLIFY (qs_ot_env%matrix_buf2_ortho)
818 NULLIFY (qs_ot_env%matrix_buf2_ortho_im)
819 NULLIFY (qs_ot_env%matrix_tmp_ortho)
820 NULLIFY (qs_ot_env%matrix_buf_nk)
821 NULLIFY (qs_ot_env%matrix_buf_nk_im)
822 NULLIFY (qs_ot_env%matrix_tmp_nk)
823 NULLIFY (qs_ot_env%matrix_p)
824 NULLIFY (qs_ot_env%matrix_p_im)
825 NULLIFY (qs_ot_env%matrix_r)
826 NULLIFY (qs_ot_env%matrix_r_im)
827 NULLIFY (qs_ot_env%matrix_sinp)
828 NULLIFY (qs_ot_env%matrix_sinp_im)
829 NULLIFY (qs_ot_env%matrix_cosp)
830 NULLIFY (qs_ot_env%matrix_cosp_im)
831 NULLIFY (qs_ot_env%matrix_sinp_b)
832 NULLIFY (qs_ot_env%matrix_cosp_b)
833 NULLIFY (qs_ot_env%matrix_buf1)
834 NULLIFY (qs_ot_env%matrix_buf1_im)
835 NULLIFY (qs_ot_env%matrix_buf2)
836 NULLIFY (qs_ot_env%matrix_buf2_im)
837 NULLIFY (qs_ot_env%matrix_buf3)
838 NULLIFY (qs_ot_env%matrix_buf3_im)
839 NULLIFY (qs_ot_env%matrix_buf4)
840 NULLIFY (qs_ot_env%matrix_buf4_im)
841 NULLIFY (qs_ot_env%matrix_c0)
842 NULLIFY (qs_ot_env%matrix_sc0)
843 NULLIFY (qs_ot_env%matrix_c0_im)
844 NULLIFY (qs_ot_env%matrix_sc0_im)
845 NULLIFY (qs_ot_env%matrix_x)
846 NULLIFY (qs_ot_env%matrix_sx)
847 NULLIFY (qs_ot_env%matrix_x_im)
848 NULLIFY (qs_ot_env%matrix_sx_im)
849 NULLIFY (qs_ot_env%matrix_gx)
850 NULLIFY (qs_ot_env%matrix_gx_im)
851 NULLIFY (qs_ot_env%matrix_preconditioned_gx)
852 NULLIFY (qs_ot_env%matrix_preconditioned_gx_im)
853 NULLIFY (qs_ot_env%matrix_response_gx)
854 NULLIFY (qs_ot_env%matrix_response_gx_im)
855 NULLIFY (qs_ot_env%matrix_mermin_g0)
856 NULLIFY (qs_ot_env%matrix_mermin_g0_im)
857 NULLIFY (qs_ot_env%matrix_ref_inv_sqrt)
858 NULLIFY (qs_ot_env%matrix_ref_inv_sqrt_im)
859 DO i = 1, SIZE(qs_ot_env%mermin_physical)
860 NULLIFY (qs_ot_env%mermin_physical(i)%c0)
861 NULLIFY (qs_ot_env%mermin_physical(i)%c0_im)
862 NULLIFY (qs_ot_env%mermin_physical(i)%h0)
863 NULLIFY (qs_ot_env%mermin_physical(i)%h0_im)
864 NULLIFY (qs_ot_env%mermin_physical(i)%c_previous)
865 NULLIFY (qs_ot_env%mermin_physical(i)%c_previous_im)
866 NULLIFY (qs_ot_env%mermin_physical(i)%y_previous)
867 NULLIFY (qs_ot_env%mermin_physical(i)%y_previous_im)
868 qs_ot_env%mermin_physical(i)%reference_valid = .false.
869 qs_ot_env%mermin_physical(i)%secant_valid = .false.
870 END DO
871 qs_ot_env%mermin_gradient_ref_valid = .false.
872 NULLIFY (qs_ot_env%matrix_gx_old)
873 NULLIFY (qs_ot_env%matrix_gx_old_im)
874 NULLIFY (qs_ot_env%matrix_dx)
875 NULLIFY (qs_ot_env%matrix_dx_im)
876 NULLIFY (qs_ot_env%buf1_k_k_nosym)
877 NULLIFY (qs_ot_env%buf2_k_k_nosym)
878 NULLIFY (qs_ot_env%buf3_k_k_nosym)
879 NULLIFY (qs_ot_env%buf4_k_k_nosym)
880 NULLIFY (qs_ot_env%buf1_k_k_sym)
881 NULLIFY (qs_ot_env%buf2_k_k_sym)
882 NULLIFY (qs_ot_env%buf3_k_k_sym)
883 NULLIFY (qs_ot_env%buf4_k_k_sym)
884 NULLIFY (qs_ot_env%buf1_n_k)
885 NULLIFY (qs_ot_env%buf1_n_k_dp)
886 NULLIFY (qs_ot_env%p_k_k_sym)
887
888 ! COMMON MATRICES
889 CALL dbcsr_init_p(qs_ot_env%matrix_c0)
890 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0, template=matrix_s, n=k, &
891 sym=dbcsr_type_no_symmetry)
892
893 CALL dbcsr_init_p(qs_ot_env%matrix_sc0)
894 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0, template=matrix_s, n=my_ortho_k, &
895 sym=dbcsr_type_no_symmetry)
896
897 CALL dbcsr_init_p(qs_ot_env%matrix_x)
898 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x, template=matrix_s, n=k, &
899 sym=dbcsr_type_no_symmetry)
900
901 CALL dbcsr_init_p(qs_ot_env%matrix_sx)
902 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx, template=matrix_s, n=k, &
903 sym=dbcsr_type_no_symmetry)
904
905 CALL dbcsr_init_p(qs_ot_env%matrix_gx)
906 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx, template=matrix_s, n=k, &
907 sym=dbcsr_type_no_symmetry)
908
909 IF (qs_ot_env%settings%occupation_preconditioner) THEN
910 CALL dbcsr_init_p(qs_ot_env%matrix_preconditioned_gx)
911 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_preconditioned_gx, &
912 template=matrix_s, n=k, &
913 sym=dbcsr_type_no_symmetry)
914 END IF
915
916 IF (qs_ot_env%use_dx) THEN
917 CALL dbcsr_init_p(qs_ot_env%matrix_dx)
918 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx, template=matrix_s, n=k, &
919 sym=dbcsr_type_no_symmetry)
920 END IF
921
922 IF (qs_ot_env%use_gx_old) THEN
923 CALL dbcsr_init_p(qs_ot_env%matrix_gx_old)
924 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_old, template=matrix_s, n=k, &
925 sym=dbcsr_type_no_symmetry)
926 END IF
927
928 SELECT CASE (qs_ot_env%settings%ot_algorithm)
929 CASE ("TOD")
930 CALL dbcsr_init_p(qs_ot_env%matrix_p)
931 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_p, template=matrix_s, m=k, n=k, &
932 sym=dbcsr_type_no_symmetry)
933
934 CALL dbcsr_init_p(qs_ot_env%matrix_r)
935 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_r, template=matrix_s, m=k, n=k, &
936 sym=dbcsr_type_no_symmetry)
937
938 CALL dbcsr_init_p(qs_ot_env%matrix_sinp)
939 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp, template=matrix_s, m=k, n=k, &
940 sym=dbcsr_type_no_symmetry)
941
942 CALL dbcsr_init_p(qs_ot_env%matrix_cosp)
943 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp, template=matrix_s, m=k, n=k, &
944 sym=dbcsr_type_no_symmetry)
945
946 CALL dbcsr_init_p(qs_ot_env%matrix_sinp_b)
947 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp_b, template=matrix_s, m=k, n=k, &
948 sym=dbcsr_type_no_symmetry)
949
950 CALL dbcsr_init_p(qs_ot_env%matrix_cosp_b)
951 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp_b, template=matrix_s, m=k, n=k, &
952 sym=dbcsr_type_no_symmetry)
953
954 CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
955 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
956 sym=dbcsr_type_no_symmetry)
957
958 CALL dbcsr_init_p(qs_ot_env%matrix_buf2)
959 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2, template=matrix_s, m=k, n=k, &
960 sym=dbcsr_type_no_symmetry)
961
962 CALL dbcsr_init_p(qs_ot_env%matrix_buf3)
963 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf3, template=matrix_s, m=k, n=k, &
964 sym=dbcsr_type_no_symmetry)
965
966 CALL dbcsr_init_p(qs_ot_env%matrix_buf4)
967 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf4, template=matrix_s, m=k, n=k, &
968 sym=dbcsr_type_no_symmetry)
969
970 CALL dbcsr_init_p(qs_ot_env%matrix_os)
971 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_os, template=matrix_s, m=my_ortho_k, n=my_ortho_k, &
972 sym=dbcsr_type_no_symmetry)
973
974 CALL dbcsr_init_p(qs_ot_env%matrix_buf1_ortho)
975 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1_ortho, template=matrix_s, m=my_ortho_k, n=k, &
976 sym=dbcsr_type_no_symmetry)
977
978 CALL dbcsr_init_p(qs_ot_env%matrix_buf2_ortho)
979 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2_ortho, template=matrix_s, m=my_ortho_k, n=k, &
980 sym=dbcsr_type_no_symmetry)
981
982 CASE ("REF")
983 CALL dbcsr_init_p(qs_ot_env%buf1_k_k_nosym)
984 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_nosym, template=matrix_s, m=k, n=k, &
985 sym=dbcsr_type_no_symmetry)
986
987 CALL dbcsr_init_p(qs_ot_env%buf2_k_k_nosym)
988 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_nosym, template=matrix_s, m=k, n=k, &
989 sym=dbcsr_type_no_symmetry)
990
991 CALL dbcsr_init_p(qs_ot_env%buf3_k_k_nosym)
992 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_k_k_nosym, template=matrix_s, m=k, n=k, &
993 sym=dbcsr_type_no_symmetry)
994
995 CALL dbcsr_init_p(qs_ot_env%buf4_k_k_nosym)
996 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_nosym, template=matrix_s, m=k, n=k, &
997 sym=dbcsr_type_no_symmetry)
998
999 ! It claims to be symmetric but to avoid dbcsr confusion nonsymmetric is kept
1000 CALL dbcsr_init_p(qs_ot_env%buf1_k_k_sym)
1001 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_sym, template=matrix_s, m=k, n=k, &
1002 sym=dbcsr_type_no_symmetry)
1003
1004 CALL dbcsr_init_p(qs_ot_env%buf2_k_k_sym)
1005 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_sym, template=matrix_s, m=k, n=k, &
1006 sym=dbcsr_type_no_symmetry)
1007
1008 CALL dbcsr_init_p(qs_ot_env%buf3_k_k_sym)
1009 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_k_k_sym, template=matrix_s, m=k, n=k, &
1010 sym=dbcsr_type_no_symmetry)
1011 !
1012 CALL dbcsr_init_p(qs_ot_env%buf4_k_k_sym)
1013 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_sym, template=matrix_s, m=k, n=k, &
1014 sym=dbcsr_type_no_symmetry)
1015 !
1016 CALL dbcsr_init_p(qs_ot_env%p_k_k_sym)
1017 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%p_k_k_sym, template=matrix_s, m=k, n=k, &
1018 sym=dbcsr_type_no_symmetry)
1019 !
1020 CALL dbcsr_init_p(qs_ot_env%buf1_n_k)
1021 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%buf1_n_k, template=matrix_s, n=k, &
1022 sym=dbcsr_type_no_symmetry)
1023 !
1024 CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
1025 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
1026 sym=dbcsr_type_no_symmetry)
1027
1028 END SELECT
1029
1030 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1031 qs_ot_env%settings%ot_method == "BROY" .OR. &
1032 qs_ot_env%settings%ot_method == "LBFG") THEN
1033 NULLIFY (qs_ot_env%matrix_h_e)
1034 NULLIFY (qs_ot_env%matrix_h_x)
1035 NULLIFY (qs_ot_env%matrix_h_e_im)
1036 NULLIFY (qs_ot_env%matrix_h_x_im)
1037 ncoef = m_diis
1038 IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = m_diis + 1
1039 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_e, ncoef)
1040 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_x, ncoef)
1041 DO i = 1, ncoef
1042 CALL dbcsr_init_p(qs_ot_env%matrix_h_x(i)%matrix)
1043 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_x(i)%matrix, template=matrix_s, n=k, &
1044 sym=dbcsr_type_no_symmetry)
1045
1046 CALL dbcsr_init_p(qs_ot_env%matrix_h_e(i)%matrix)
1047 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_e(i)%matrix, template=matrix_s, n=k, &
1048 sym=dbcsr_type_no_symmetry)
1049 END DO
1050 END IF
1051
1052 NULLIFY (qs_ot_env%rot_mat_u, qs_ot_env%rot_mat_u_im, &
1053 qs_ot_env%rot_mat_x, qs_ot_env%rot_mat_x_im, &
1054 qs_ot_env%rot_mat_h_e, qs_ot_env%rot_mat_h_x, &
1055 qs_ot_env%rot_mat_h_e_im, qs_ot_env%rot_mat_h_x_im, qs_ot_env%rot_mat_gx, &
1056 qs_ot_env%rot_mat_gx_im, qs_ot_env%rot_mat_response_gx, &
1057 qs_ot_env%rot_mat_response_gx_im, qs_ot_env%rot_mat_mermin_g0, &
1058 qs_ot_env%rot_mat_mermin_g0_im, qs_ot_env%rot_mat_gx_old, &
1059 qs_ot_env%rot_mat_gx_old_im, qs_ot_env%rot_mat_dx, qs_ot_env%rot_mat_dx_im, &
1060 qs_ot_env%rot_mat_evals, qs_ot_env%rot_mat_dedu, qs_ot_env%rot_mat_dedu_im, &
1061 qs_ot_env%rot_mat_chc, qs_ot_env%rot_mat_chc_im, &
1062 qs_ot_env%rot_mat_evec_re, qs_ot_env%rot_mat_evec_im)
1063
1064 IF (qs_ot_env%settings%do_rotation) THEN
1065 CALL dbcsr_init_p(qs_ot_env%rot_mat_u)
1066 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_u, template=matrix_s, m=k, n=k, &
1067 sym=dbcsr_type_no_symmetry)
1068
1069 CALL dbcsr_init_p(qs_ot_env%rot_mat_x)
1070 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_x, template=matrix_s, m=k, n=k, &
1071 sym=dbcsr_type_no_symmetry)
1072
1073 CALL dbcsr_init_p(qs_ot_env%rot_mat_dedu)
1074 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dedu, template=matrix_s, m=k, n=k, &
1075 sym=dbcsr_type_no_symmetry)
1076
1077 CALL dbcsr_init_p(qs_ot_env%rot_mat_chc)
1078 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_chc, template=matrix_s, m=k, n=k, &
1079 sym=dbcsr_type_no_symmetry)
1080
1081 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1082 qs_ot_env%settings%ot_method == "BROY" .OR. &
1083 qs_ot_env%settings%ot_method == "LBFG") THEN
1084 ncoef = m_diis
1085 IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = m_diis + 1
1086 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_e, ncoef)
1087 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_x, ncoef)
1088 DO i = 1, ncoef
1089 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_e(i)%matrix)
1090 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_e(i)%matrix, template=matrix_s, m=k, n=k, &
1091 sym=dbcsr_type_no_symmetry)
1092
1093 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_x(i)%matrix)
1094 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_x(i)%matrix, template=matrix_s, m=k, n=k, &
1095 sym=dbcsr_type_no_symmetry)
1096 END DO
1097 END IF
1098
1099 ALLOCATE (qs_ot_env%rot_mat_evals(k))
1100 CALL dbcsr_init_p(qs_ot_env%rot_mat_evec_re)
1101 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec_re, template=matrix_s, m=k, n=k, &
1102 sym=dbcsr_type_no_symmetry)
1103 CALL dbcsr_init_p(qs_ot_env%rot_mat_evec_im)
1104 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec_im, template=matrix_s, m=k, n=k, &
1105 sym=dbcsr_type_no_symmetry)
1106
1107 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx)
1108 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx, template=matrix_s, m=k, n=k, &
1109 sym=dbcsr_type_no_symmetry)
1110
1111 IF (qs_ot_env%settings%occupation_preconditioner) THEN
1112 CALL dbcsr_init_p(qs_ot_env%rot_mat_response_gx)
1113 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_response_gx, &
1114 template=matrix_s, m=k, n=k, &
1115 sym=dbcsr_type_no_symmetry)
1116 END IF
1117
1118 IF (qs_ot_env%use_gx_old) THEN
1119 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_old)
1120 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_old, template=matrix_s, m=k, n=k, &
1121 sym=dbcsr_type_no_symmetry)
1122 END IF
1123
1124 IF (qs_ot_env%use_dx) THEN
1125 CALL dbcsr_init_p(qs_ot_env%rot_mat_dx)
1126 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dx, template=matrix_s, m=k, n=k, &
1127 sym=dbcsr_type_no_symmetry)
1128 END IF
1129
1130 END IF
1131
1132 IF (qs_ot_env%settings%do_ener) THEN
1133 ncoef = my_energy_dimension
1134 ALLOCATE (qs_ot_env%ener_x(ncoef))
1135 ALLOCATE (qs_ot_env%ener_rayleigh(ncoef))
1136
1137 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1138 qs_ot_env%settings%ot_method == "BROY" .OR. &
1139 qs_ot_env%settings%ot_method == "LBFG") THEN
1140 nhistory = m_diis
1141 IF (qs_ot_env%settings%ot_method == "LBFG") nhistory = m_diis + 1
1142 ALLOCATE (qs_ot_env%ener_h_e(nhistory, ncoef))
1143 ALLOCATE (qs_ot_env%ener_h_x(nhistory, ncoef))
1144 qs_ot_env%ener_h_e = 0.0_dp
1145 qs_ot_env%ener_h_x = 0.0_dp
1146 END IF
1147
1148 ALLOCATE (qs_ot_env%ener_gx(ncoef))
1149 IF (qs_ot_env%settings%occupation_preconditioner) THEN
1150 ALLOCATE (qs_ot_env%ener_preconditioned_gx(ncoef))
1151 ALLOCATE (qs_ot_env%ener_response_gx(ncoef))
1152 END IF
1153
1154 IF (qs_ot_env%use_gx_old) THEN
1155 ALLOCATE (qs_ot_env%ener_gx_old(ncoef))
1156 END IF
1157
1158 IF (qs_ot_env%use_dx) THEN
1159 ALLOCATE (qs_ot_env%ener_dx(ncoef))
1160 qs_ot_env%ener_dx = 0.0_dp
1161 END IF
1162 END IF
1163
1164 qs_ot_env%state_allocated = .true.
1165
1166 END SUBROUTINE qs_ot_allocate
1167
1168! **************************************************************************************************
1169!> \brief ...
1170!> \param qs_ot_env ...
1171!> \param matrix_s ...
1172! **************************************************************************************************
1173 SUBROUTINE qs_ot_allocate_complex_state(qs_ot_env, matrix_s)
1174 TYPE(qs_ot_type) :: qs_ot_env
1175 TYPE(dbcsr_type), POINTER :: matrix_s
1176
1177 INTEGER :: i, ncoef, nmo, nmo_ortho
1178
1179 cpassert(qs_ot_env%state_allocated)
1180 cpassert(.NOT. qs_ot_env%has_complex_kpoint_state)
1181 cpassert(ASSOCIATED(matrix_s))
1182
1183 CALL dbcsr_get_info(qs_ot_env%matrix_c0, nfullcols_total=nmo)
1184 CALL dbcsr_get_info(qs_ot_env%matrix_sc0, nfullcols_total=nmo_ortho)
1185
1186 CALL dbcsr_init_p(qs_ot_env%matrix_c0_im)
1187 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0_im, template=matrix_s, n=nmo, &
1188 sym=dbcsr_type_no_symmetry)
1189 CALL dbcsr_init_p(qs_ot_env%matrix_sc0_im)
1190 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0_im, template=matrix_s, n=nmo_ortho, &
1191 sym=dbcsr_type_no_symmetry)
1192 CALL dbcsr_init_p(qs_ot_env%matrix_x_im)
1193 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x_im, template=matrix_s, n=nmo, &
1194 sym=dbcsr_type_no_symmetry)
1195 CALL dbcsr_init_p(qs_ot_env%matrix_sx_im)
1196 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx_im, template=matrix_s, n=nmo, &
1197 sym=dbcsr_type_no_symmetry)
1198 CALL dbcsr_init_p(qs_ot_env%matrix_gx_im)
1199 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_im, template=matrix_s, n=nmo, &
1200 sym=dbcsr_type_no_symmetry)
1201 IF (qs_ot_env%settings%occupation_preconditioner) THEN
1202 CALL dbcsr_init_p(qs_ot_env%matrix_preconditioned_gx_im)
1203 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_preconditioned_gx_im, &
1204 template=matrix_s, n=nmo, &
1205 sym=dbcsr_type_no_symmetry)
1206 IF (qs_ot_env%use_dx) THEN
1207 CALL dbcsr_init_p(qs_ot_env%matrix_response_gx)
1208 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_response_gx, &
1209 template=matrix_s, n=nmo, &
1210 sym=dbcsr_type_no_symmetry)
1211 CALL dbcsr_init_p(qs_ot_env%matrix_response_gx_im)
1212 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_response_gx_im, &
1213 template=matrix_s, n=nmo, &
1214 sym=dbcsr_type_no_symmetry)
1215 CALL dbcsr_init_p(qs_ot_env%matrix_mermin_g0)
1216 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_mermin_g0, &
1217 template=matrix_s, n=nmo, &
1218 sym=dbcsr_type_no_symmetry)
1219 CALL dbcsr_init_p(qs_ot_env%matrix_mermin_g0_im)
1220 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_mermin_g0_im, &
1221 template=matrix_s, n=nmo, &
1222 sym=dbcsr_type_no_symmetry)
1223 IF (qs_ot_env%settings%do_ener) THEN
1224 cpassert(ASSOCIATED(qs_ot_env%ener_x))
1225 ALLOCATE (qs_ot_env%ener_mermin_g0(SIZE(qs_ot_env%ener_x)))
1226 END IF
1227 END IF
1228 END IF
1229 SELECT CASE (qs_ot_env%settings%ot_algorithm)
1230 CASE ("TOD")
1231 cpassert(nmo_ortho == nmo)
1232 CALL allocate_complex_copy(qs_ot_env%matrix_p_im, qs_ot_env%matrix_p, "matrix_p_im")
1233 CALL allocate_complex_copy(qs_ot_env%matrix_r_im, qs_ot_env%matrix_r, "matrix_r_im")
1234 CALL allocate_complex_copy(qs_ot_env%matrix_sinp_im, qs_ot_env%matrix_sinp, "matrix_sinp_im")
1235 CALL allocate_complex_copy(qs_ot_env%matrix_cosp_im, qs_ot_env%matrix_cosp, "matrix_cosp_im")
1236 CALL allocate_complex_copy(qs_ot_env%matrix_buf1_im, qs_ot_env%matrix_buf1, "matrix_buf1_im")
1237 CALL allocate_complex_copy(qs_ot_env%matrix_buf2_im, qs_ot_env%matrix_buf2, "matrix_buf2_im")
1238 CALL allocate_complex_copy(qs_ot_env%matrix_buf3_im, qs_ot_env%matrix_buf3, "matrix_buf3_im")
1239 CALL allocate_complex_copy(qs_ot_env%matrix_buf4_im, qs_ot_env%matrix_buf4, "matrix_buf4_im")
1240 CALL allocate_complex_copy(qs_ot_env%matrix_os_im, qs_ot_env%matrix_os, "matrix_os_im")
1241 CALL allocate_complex_copy(qs_ot_env%matrix_buf1_ortho_im, qs_ot_env%matrix_buf1_ortho, &
1242 "matrix_buf1_ortho_im")
1243 CALL allocate_complex_copy(qs_ot_env%matrix_buf2_ortho_im, qs_ot_env%matrix_buf2_ortho, &
1244 "matrix_buf2_ortho_im")
1245 CALL allocate_complex_copy(qs_ot_env%matrix_tmp_ortho, qs_ot_env%matrix_buf1_ortho, &
1246 "matrix_tmp_ortho")
1247 CALL allocate_complex_copy(qs_ot_env%matrix_buf_nk, qs_ot_env%matrix_x, "matrix_buf_nk")
1248 CALL allocate_complex_copy(qs_ot_env%matrix_buf_nk_im, qs_ot_env%matrix_x, "matrix_buf_nk_im")
1249 CALL allocate_complex_copy(qs_ot_env%matrix_tmp_nk, qs_ot_env%matrix_x, "matrix_tmp_nk")
1250 CASE ("REF")
1251 CALL dbcsr_init_p(qs_ot_env%matrix_ref_inv_sqrt)
1252 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_ref_inv_sqrt, template=matrix_s, m=nmo, n=nmo, &
1253 sym=dbcsr_type_no_symmetry)
1254 CALL dbcsr_init_p(qs_ot_env%matrix_ref_inv_sqrt_im)
1255 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_ref_inv_sqrt_im, template=matrix_s, m=nmo, n=nmo, &
1256 sym=dbcsr_type_no_symmetry)
1257 CALL dbcsr_init_p(qs_ot_env%buf1_n_k_dp)
1258 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%buf1_n_k_dp, template=matrix_s, n=nmo, &
1259 sym=dbcsr_type_no_symmetry)
1260 CASE DEFAULT
1261 cpabort("Complex K-point OT state requires ALGORITHM STRICT or IRAC")
1262 END SELECT
1263 IF (qs_ot_env%use_dx) THEN
1264 CALL dbcsr_init_p(qs_ot_env%matrix_dx_im)
1265 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx_im, template=matrix_s, n=nmo, &
1266 sym=dbcsr_type_no_symmetry)
1267 END IF
1268 IF (qs_ot_env%use_gx_old) THEN
1269 CALL dbcsr_init_p(qs_ot_env%matrix_gx_old_im)
1270 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_old_im, template=matrix_s, n=nmo, &
1271 sym=dbcsr_type_no_symmetry)
1272 END IF
1273 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1274 qs_ot_env%settings%ot_method == "BROY" .OR. &
1275 qs_ot_env%settings%ot_method == "LBFG") THEN
1276 ncoef = qs_ot_env%settings%diis_m
1277 IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = ncoef + 1
1278 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_e_im, ncoef)
1279 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_x_im, ncoef)
1280 DO i = 1, ncoef
1281 CALL dbcsr_init_p(qs_ot_env%matrix_h_e_im(i)%matrix)
1282 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_e_im(i)%matrix, &
1283 template=matrix_s, n=nmo, &
1284 sym=dbcsr_type_no_symmetry)
1285 CALL dbcsr_init_p(qs_ot_env%matrix_h_x_im(i)%matrix)
1286 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_x_im(i)%matrix, &
1287 template=matrix_s, n=nmo, &
1288 sym=dbcsr_type_no_symmetry)
1289 END DO
1290 END IF
1291
1292 IF (qs_ot_env%settings%do_rotation) THEN
1293 CALL dbcsr_init_p(qs_ot_env%rot_mat_u_im)
1294 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_u_im, template=matrix_s, m=nmo, n=nmo, &
1295 sym=dbcsr_type_no_symmetry)
1296 CALL dbcsr_init_p(qs_ot_env%rot_mat_x_im)
1297 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_x_im, template=matrix_s, m=nmo, n=nmo, &
1298 sym=dbcsr_type_no_symmetry)
1299 CALL dbcsr_init_p(qs_ot_env%rot_mat_dedu_im)
1300 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dedu_im, template=matrix_s, m=nmo, n=nmo, &
1301 sym=dbcsr_type_no_symmetry)
1302 CALL dbcsr_init_p(qs_ot_env%rot_mat_chc_im)
1303 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_chc_im, template=matrix_s, m=nmo, n=nmo, &
1304 sym=dbcsr_type_no_symmetry)
1305 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_im)
1306 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_im, template=matrix_s, m=nmo, n=nmo, &
1307 sym=dbcsr_type_no_symmetry)
1308 IF (qs_ot_env%settings%occupation_preconditioner) THEN
1309 CALL dbcsr_init_p(qs_ot_env%rot_mat_response_gx_im)
1310 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_response_gx_im, &
1311 template=matrix_s, m=nmo, n=nmo, &
1312 sym=dbcsr_type_no_symmetry)
1313 IF (qs_ot_env%use_dx) THEN
1314 CALL dbcsr_init_p(qs_ot_env%rot_mat_mermin_g0)
1315 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_mermin_g0, &
1316 template=matrix_s, m=nmo, n=nmo, &
1317 sym=dbcsr_type_no_symmetry)
1318 CALL dbcsr_init_p(qs_ot_env%rot_mat_mermin_g0_im)
1319 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_mermin_g0_im, &
1320 template=matrix_s, m=nmo, n=nmo, &
1321 sym=dbcsr_type_no_symmetry)
1322 END IF
1323 END IF
1324 IF (qs_ot_env%use_dx) THEN
1325 CALL dbcsr_init_p(qs_ot_env%rot_mat_dx_im)
1326 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dx_im, template=matrix_s, m=nmo, n=nmo, &
1327 sym=dbcsr_type_no_symmetry)
1328 END IF
1329 IF (qs_ot_env%use_gx_old) THEN
1330 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_old_im)
1331 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_old_im, template=matrix_s, m=nmo, n=nmo, &
1332 sym=dbcsr_type_no_symmetry)
1333 END IF
1334 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1335 qs_ot_env%settings%ot_method == "BROY" .OR. &
1336 qs_ot_env%settings%ot_method == "LBFG") THEN
1337 ncoef = qs_ot_env%settings%diis_m
1338 IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = ncoef + 1
1339 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_e_im, ncoef)
1340 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_x_im, ncoef)
1341 DO i = 1, ncoef
1342 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_e_im(i)%matrix)
1343 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_e_im(i)%matrix, &
1344 template=matrix_s, m=nmo, n=nmo, &
1345 sym=dbcsr_type_no_symmetry)
1346 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_x_im(i)%matrix)
1347 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_x_im(i)%matrix, &
1348 template=matrix_s, m=nmo, n=nmo, &
1349 sym=dbcsr_type_no_symmetry)
1350 END DO
1351 END IF
1352 END IF
1353
1354 qs_ot_env%has_complex_kpoint_state = .true.
1355
1356 CONTAINS
1357
1358! **************************************************************************************************
1359!> \brief allocate a zeroed matrix with the distribution and sparsity of a real companion
1360!> \param matrix output matrix
1361!> \param template real companion matrix
1362!> \param name DBCSR matrix name
1363! **************************************************************************************************
1364 SUBROUTINE allocate_complex_copy(matrix, template, name)
1365 TYPE(dbcsr_type), POINTER :: matrix, template
1366 CHARACTER(LEN=*), INTENT(IN) :: name
1367
1368 CALL dbcsr_init_p(matrix)
1369 CALL dbcsr_copy(matrix, template, name=name)
1370 CALL dbcsr_set(matrix, 0.0_dp)
1371 END SUBROUTINE allocate_complex_copy
1372
1373 END SUBROUTINE qs_ot_allocate_complex_state
1374
1375! **************************************************************************************************
1376!> \brief deallocates data
1377!> \param qs_ot_env ...
1378! **************************************************************************************************
1379 SUBROUTINE qs_ot_destroy(qs_ot_env)
1380 TYPE(qs_ot_type) :: qs_ot_env
1381
1382 INTEGER :: physical_spin
1383
1384 IF (.NOT. qs_ot_env%state_allocated) RETURN
1385
1386 CALL mp_para_env_release(qs_ot_env%para_env)
1387 CALL cp_blacs_env_release(qs_ot_env%blacs_env)
1388
1389 IF (ASSOCIATED(qs_ot_env%evals)) DEALLOCATE (qs_ot_env%evals)
1390 IF (ASSOCIATED(qs_ot_env%dum)) DEALLOCATE (qs_ot_env%dum)
1391
1392 IF (ASSOCIATED(qs_ot_env%matrix_os)) CALL dbcsr_release_p(qs_ot_env%matrix_os)
1393 IF (ASSOCIATED(qs_ot_env%matrix_os_im)) CALL dbcsr_release_p(qs_ot_env%matrix_os_im)
1394 IF (ASSOCIATED(qs_ot_env%matrix_p)) CALL dbcsr_release_p(qs_ot_env%matrix_p)
1395 IF (ASSOCIATED(qs_ot_env%matrix_p_im)) CALL dbcsr_release_p(qs_ot_env%matrix_p_im)
1396 IF (ASSOCIATED(qs_ot_env%matrix_cosp)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp)
1397 IF (ASSOCIATED(qs_ot_env%matrix_cosp_im)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp_im)
1398 IF (ASSOCIATED(qs_ot_env%matrix_sinp)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp)
1399 IF (ASSOCIATED(qs_ot_env%matrix_sinp_im)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp_im)
1400 IF (ASSOCIATED(qs_ot_env%matrix_r)) CALL dbcsr_release_p(qs_ot_env%matrix_r)
1401 IF (ASSOCIATED(qs_ot_env%matrix_r_im)) CALL dbcsr_release_p(qs_ot_env%matrix_r_im)
1402 IF (ASSOCIATED(qs_ot_env%matrix_cosp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp_b)
1403 IF (ASSOCIATED(qs_ot_env%matrix_sinp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp_b)
1404 IF (ASSOCIATED(qs_ot_env%matrix_buf1)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1)
1405 IF (ASSOCIATED(qs_ot_env%matrix_buf1_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_im)
1406 IF (ASSOCIATED(qs_ot_env%matrix_buf2)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2)
1407 IF (ASSOCIATED(qs_ot_env%matrix_buf2_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_im)
1408 IF (ASSOCIATED(qs_ot_env%matrix_buf3)) CALL dbcsr_release_p(qs_ot_env%matrix_buf3)
1409 IF (ASSOCIATED(qs_ot_env%matrix_buf3_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf3_im)
1410 IF (ASSOCIATED(qs_ot_env%matrix_buf4)) CALL dbcsr_release_p(qs_ot_env%matrix_buf4)
1411 IF (ASSOCIATED(qs_ot_env%matrix_buf4_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf4_im)
1412 IF (ASSOCIATED(qs_ot_env%matrix_buf1_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_ortho)
1413 IF (ASSOCIATED(qs_ot_env%matrix_buf1_ortho_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_ortho_im)
1414 IF (ASSOCIATED(qs_ot_env%matrix_buf2_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_ortho)
1415 IF (ASSOCIATED(qs_ot_env%matrix_buf2_ortho_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_ortho_im)
1416 IF (ASSOCIATED(qs_ot_env%matrix_tmp_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_tmp_ortho)
1417 IF (ASSOCIATED(qs_ot_env%matrix_buf_nk)) CALL dbcsr_release_p(qs_ot_env%matrix_buf_nk)
1418 IF (ASSOCIATED(qs_ot_env%matrix_buf_nk_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf_nk_im)
1419 IF (ASSOCIATED(qs_ot_env%matrix_tmp_nk)) CALL dbcsr_release_p(qs_ot_env%matrix_tmp_nk)
1420 IF (ASSOCIATED(qs_ot_env%matrix_c0)) CALL dbcsr_release_p(qs_ot_env%matrix_c0)
1421 IF (ASSOCIATED(qs_ot_env%matrix_sc0)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0)
1422 IF (ASSOCIATED(qs_ot_env%matrix_psc0)) CALL dbcsr_release_p(qs_ot_env%matrix_psc0)
1423 IF (ASSOCIATED(qs_ot_env%matrix_psc0_im)) CALL dbcsr_release_p(qs_ot_env%matrix_psc0_im)
1424 IF (ASSOCIATED(qs_ot_env%matrix_c0_im)) CALL dbcsr_release_p(qs_ot_env%matrix_c0_im)
1425 IF (ASSOCIATED(qs_ot_env%matrix_sc0_im)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0_im)
1426 IF (ASSOCIATED(qs_ot_env%matrix_x)) CALL dbcsr_release_p(qs_ot_env%matrix_x)
1427 IF (ASSOCIATED(qs_ot_env%matrix_sx)) CALL dbcsr_release_p(qs_ot_env%matrix_sx)
1428 IF (ASSOCIATED(qs_ot_env%matrix_x_im)) CALL dbcsr_release_p(qs_ot_env%matrix_x_im)
1429 IF (ASSOCIATED(qs_ot_env%matrix_sx_im)) CALL dbcsr_release_p(qs_ot_env%matrix_sx_im)
1430 IF (ASSOCIATED(qs_ot_env%matrix_gx)) CALL dbcsr_release_p(qs_ot_env%matrix_gx)
1431 IF (ASSOCIATED(qs_ot_env%matrix_gx_im)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_im)
1432 IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx)) THEN
1433 CALL dbcsr_release_p(qs_ot_env%matrix_preconditioned_gx)
1434 END IF
1435 IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx_im)) THEN
1436 CALL dbcsr_release_p(qs_ot_env%matrix_preconditioned_gx_im)
1437 END IF
1438 IF (ASSOCIATED(qs_ot_env%matrix_response_gx)) CALL dbcsr_release_p(qs_ot_env%matrix_response_gx)
1439 IF (ASSOCIATED(qs_ot_env%matrix_response_gx_im)) THEN
1440 CALL dbcsr_release_p(qs_ot_env%matrix_response_gx_im)
1441 END IF
1442 IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0)) CALL dbcsr_release_p(qs_ot_env%matrix_mermin_g0)
1443 IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0_im)) THEN
1444 CALL dbcsr_release_p(qs_ot_env%matrix_mermin_g0_im)
1445 END IF
1446 IF (ASSOCIATED(qs_ot_env%matrix_ref_inv_sqrt)) CALL dbcsr_release_p(qs_ot_env%matrix_ref_inv_sqrt)
1447 IF (ASSOCIATED(qs_ot_env%matrix_ref_inv_sqrt_im)) CALL dbcsr_release_p(qs_ot_env%matrix_ref_inv_sqrt_im)
1448 DO physical_spin = 1, SIZE(qs_ot_env%mermin_physical)
1449 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%c0)) THEN
1450 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%c0)
1451 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%c0)
1452 END IF
1453 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%c0_im)) THEN
1454 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%c0_im)
1455 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%c0_im)
1456 END IF
1457 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%h0)) THEN
1458 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%h0)
1459 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%h0)
1460 END IF
1461 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%h0_im)) THEN
1462 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%h0_im)
1463 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%h0_im)
1464 END IF
1465 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%c_previous)) THEN
1466 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%c_previous)
1467 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%c_previous)
1468 END IF
1469 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%c_previous_im)) THEN
1470 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%c_previous_im)
1471 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%c_previous_im)
1472 END IF
1473 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%y_previous)) THEN
1474 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%y_previous)
1475 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%y_previous)
1476 END IF
1477 IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%y_previous_im)) THEN
1478 CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%y_previous_im)
1479 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%y_previous_im)
1480 END IF
1481 IF (ALLOCATED(qs_ot_env%mermin_physical(physical_spin)%occupation0)) THEN
1482 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%occupation0)
1483 END IF
1484 IF (ALLOCATED(qs_ot_env%mermin_physical(physical_spin)%occupation_previous)) THEN
1485 DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%occupation_previous)
1486 END IF
1487 qs_ot_env%mermin_physical(physical_spin)%reference_valid = .false.
1488 qs_ot_env%mermin_physical(physical_spin)%secant_valid = .false.
1489 END DO
1490 IF (ALLOCATED(qs_ot_env%ener_mermin_g0)) DEALLOCATE (qs_ot_env%ener_mermin_g0)
1491 qs_ot_env%mermin_gradient_ref_valid = .false.
1492 IF (ASSOCIATED(qs_ot_env%matrix_dx)) CALL dbcsr_release_p(qs_ot_env%matrix_dx)
1493 IF (ASSOCIATED(qs_ot_env%matrix_dx_im)) CALL dbcsr_release_p(qs_ot_env%matrix_dx_im)
1494 IF (ASSOCIATED(qs_ot_env%matrix_gx_old)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_old)
1495 IF (ASSOCIATED(qs_ot_env%matrix_gx_old_im)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_old_im)
1496 IF (ASSOCIATED(qs_ot_env%buf1_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_nosym)
1497 IF (ASSOCIATED(qs_ot_env%buf2_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_nosym)
1498 IF (ASSOCIATED(qs_ot_env%buf3_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_nosym)
1499 IF (ASSOCIATED(qs_ot_env%buf4_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_nosym)
1500 IF (ASSOCIATED(qs_ot_env%p_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%p_k_k_sym)
1501 IF (ASSOCIATED(qs_ot_env%buf1_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_sym)
1502 IF (ASSOCIATED(qs_ot_env%buf2_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_sym)
1503 IF (ASSOCIATED(qs_ot_env%buf3_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_sym)
1504 IF (ASSOCIATED(qs_ot_env%buf4_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_sym)
1505 IF (ASSOCIATED(qs_ot_env%buf1_n_k)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k)
1506 IF (ASSOCIATED(qs_ot_env%buf1_n_k_dp)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k_dp)
1507
1508 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1509 qs_ot_env%settings%ot_method == "BROY" .OR. &
1510 qs_ot_env%settings%ot_method == "LBFG") THEN
1511 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_x)
1512 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_e)
1513 IF (ASSOCIATED(qs_ot_env%matrix_h_x_im)) THEN
1514 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_x_im)
1515 END IF
1516 IF (ASSOCIATED(qs_ot_env%matrix_h_e_im)) THEN
1517 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_e_im)
1518 END IF
1519 END IF
1520 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1521 qs_ot_env%settings%ot_method == "BROY") THEN
1522 DEALLOCATE (qs_ot_env%ls_diis)
1523 DEALLOCATE (qs_ot_env%lss_diis)
1524 DEALLOCATE (qs_ot_env%c_diis)
1525 DEALLOCATE (qs_ot_env%c_broy)
1526 DEALLOCATE (qs_ot_env%energy_h)
1527 DEALLOCATE (qs_ot_env%ipivot)
1528 END IF
1529 IF (qs_ot_env%settings%ot_method == "LBFG") THEN
1530 DEALLOCATE (qs_ot_env%lbfgs_rho, qs_ot_env%lbfgs_yy, &
1531 qs_ot_env%lbfgs_sy_rotation, qs_ot_env%lbfgs_yy_rotation)
1532 END IF
1533
1534 IF (qs_ot_env%settings%do_rotation) THEN
1535
1536 IF (ASSOCIATED(qs_ot_env%rot_mat_u)) CALL dbcsr_release_p(qs_ot_env%rot_mat_u)
1537 IF (ASSOCIATED(qs_ot_env%rot_mat_u_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_u_im)
1538 IF (ASSOCIATED(qs_ot_env%rot_mat_x)) CALL dbcsr_release_p(qs_ot_env%rot_mat_x)
1539 IF (ASSOCIATED(qs_ot_env%rot_mat_x_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_x_im)
1540 IF (ASSOCIATED(qs_ot_env%rot_mat_dedu)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dedu)
1541 IF (ASSOCIATED(qs_ot_env%rot_mat_dedu_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dedu_im)
1542 IF (ASSOCIATED(qs_ot_env%rot_mat_chc)) CALL dbcsr_release_p(qs_ot_env%rot_mat_chc)
1543 IF (ASSOCIATED(qs_ot_env%rot_mat_chc_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_chc_im)
1544
1545 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1546 qs_ot_env%settings%ot_method == "BROY" .OR. &
1547 qs_ot_env%settings%ot_method == "LBFG") THEN
1548 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_x)
1549 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_e)
1550 IF (ASSOCIATED(qs_ot_env%rot_mat_h_x_im)) THEN
1551 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_x_im)
1552 END IF
1553 IF (ASSOCIATED(qs_ot_env%rot_mat_h_e_im)) THEN
1554 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_e_im)
1555 END IF
1556 END IF
1557
1558 IF (ASSOCIATED(qs_ot_env%rot_mat_evals)) DEALLOCATE (qs_ot_env%rot_mat_evals)
1559 IF (ASSOCIATED(qs_ot_env%rot_mat_evec_re)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec_re)
1560 IF (ASSOCIATED(qs_ot_env%rot_mat_evec_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec_im)
1561 IF (ASSOCIATED(qs_ot_env%rot_mat_gx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx)
1562 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_im)
1563 IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx)) THEN
1564 CALL dbcsr_release_p(qs_ot_env%rot_mat_response_gx)
1565 END IF
1566 IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx_im)) THEN
1567 CALL dbcsr_release_p(qs_ot_env%rot_mat_response_gx_im)
1568 END IF
1569 IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0)) THEN
1570 CALL dbcsr_release_p(qs_ot_env%rot_mat_mermin_g0)
1571 END IF
1572 IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0_im)) THEN
1573 CALL dbcsr_release_p(qs_ot_env%rot_mat_mermin_g0_im)
1574 END IF
1575 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_old)
1576 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_old_im)
1577 IF (ASSOCIATED(qs_ot_env%rot_mat_dx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dx)
1578 IF (ASSOCIATED(qs_ot_env%rot_mat_dx_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dx_im)
1579 END IF
1580
1581 IF (qs_ot_env%settings%do_ener) THEN
1582 IF (ASSOCIATED(qs_ot_env%ener_x)) DEALLOCATE (qs_ot_env%ener_x)
1583 IF (ASSOCIATED(qs_ot_env%ener_rayleigh)) DEALLOCATE (qs_ot_env%ener_rayleigh)
1584 IF (ASSOCIATED(qs_ot_env%ener_gx)) DEALLOCATE (qs_ot_env%ener_gx)
1585 IF (ASSOCIATED(qs_ot_env%ener_preconditioned_gx)) THEN
1586 DEALLOCATE (qs_ot_env%ener_preconditioned_gx)
1587 END IF
1588 IF (ASSOCIATED(qs_ot_env%ener_response_gx)) DEALLOCATE (qs_ot_env%ener_response_gx)
1589 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1590 qs_ot_env%settings%ot_method == "BROY" .OR. &
1591 qs_ot_env%settings%ot_method == "LBFG") THEN
1592 IF (ASSOCIATED(qs_ot_env%ener_h_x)) DEALLOCATE (qs_ot_env%ener_h_x)
1593 IF (ASSOCIATED(qs_ot_env%ener_h_e)) DEALLOCATE (qs_ot_env%ener_h_e)
1594 END IF
1595 IF (qs_ot_env%use_dx) THEN
1596 IF (ASSOCIATED(qs_ot_env%ener_dx)) DEALLOCATE (qs_ot_env%ener_dx)
1597 END IF
1598 IF (qs_ot_env%use_gx_old) THEN
1599 IF (ASSOCIATED(qs_ot_env%ener_gx_old)) DEALLOCATE (qs_ot_env%ener_gx_old)
1600 END IF
1601 END IF
1602
1603 qs_ot_env%state_allocated = .false.
1604 qs_ot_env%has_complex_kpoint_state = .false.
1605
1606 END SUBROUTINE qs_ot_destroy
1607
1608! **************************************************************************************************
1609!> \brief ...
1610!> \param settings ...
1611!> \param ot_section ...
1612!> \param output_unit ...
1613!> \param complex_kpoints whether defaults are for complex k-point OT
1614!> \param eigensolver whether OT minimizes a fixed-H orbital subspace for DIAGONALIZATION
1615! **************************************************************************************************
1616 SUBROUTINE ot_readwrite_input(settings, ot_section, output_unit, complex_kpoints, eigensolver)
1617 TYPE(qs_ot_settings_type) :: settings
1618 TYPE(section_vals_type), POINTER :: ot_section
1619 INTEGER, INTENT(IN) :: output_unit
1620 LOGICAL, INTENT(IN), OPTIONAL :: complex_kpoints, eigensolver
1621
1622 CHARACTER(len=*), PARAMETER :: routinen = 'ot_readwrite_input'
1623
1624 INTEGER :: handle, ls_method, ot_algorithm, &
1625 ot_method, ot_ortho_irac
1626 LOGICAL :: energy_gap_explicit, &
1627 lattice_fft_explicit, &
1628 low_rank_base_explicit, &
1629 use_complex_kpoints, use_eigensolver
1630
1631 CALL timeset(routinen, handle)
1632
1633 use_complex_kpoints = .false.
1634 IF (PRESENT(complex_kpoints)) use_complex_kpoints = complex_kpoints
1635 use_eigensolver = .false.
1636 IF (PRESENT(eigensolver)) use_eigensolver = eigensolver
1637
1638 ! choose algorithm
1639 CALL section_vals_val_get(ot_section, "ALGORITHM", i_val=ot_algorithm)
1640 SELECT CASE (ot_algorithm)
1641 CASE (ot_algo_taylor_or_diag)
1642 settings%ot_algorithm = "TOD"
1643 CASE (ot_algo_irac)
1644 CALL cite_reference(weber2008)
1645 settings%ot_algorithm = "REF"
1646 CASE DEFAULT
1647 cpabort("Value unknown")
1648 END SELECT
1649
1650 ! irac input
1651 CALL section_vals_val_get(ot_section, "IRAC_DEGREE", i_val=settings%irac_degree)
1652 IF (settings%irac_degree < 2 .OR. settings%irac_degree > 4) THEN
1653 cpabort("READ OT IRAC_DEGREE: Value unknown")
1654 END IF
1655 CALL section_vals_val_get(ot_section, "MAX_IRAC", i_val=settings%max_irac)
1656 IF (settings%max_irac < 1) THEN
1657 cpabort("READ OT MAX_IRAC: VALUE MUST BE GREATER THAN ZERO")
1658 END IF
1659 CALL section_vals_val_get(ot_section, "EPS_IRAC_FILTER_MATRIX", r_val=settings%eps_irac_filter_matrix)
1660 CALL section_vals_val_get(ot_section, "EPS_IRAC", r_val=settings%eps_irac)
1661 IF (settings%eps_irac < 0.0_dp) THEN
1662 cpabort("READ OT EPS_IRAC: VALUE MUST BE GREATER THAN ZERO")
1663 END IF
1664 CALL section_vals_val_get(ot_section, "EPS_IRAC_QUICK_EXIT", r_val=settings%eps_irac_quick_exit)
1665 IF (settings%eps_irac_quick_exit < 0.0_dp) THEN
1666 cpabort("READ OT EPS_IRAC_QUICK_EXIT: VALUE MUST BE GREATER THAN ZERO")
1667 END IF
1668
1669 CALL section_vals_val_get(ot_section, "EPS_IRAC_SWITCH", r_val=settings%eps_irac_switch)
1670 IF (settings%eps_irac_switch < 0.0_dp) THEN
1671 cpabort("READ OT EPS_IRAC_SWITCH: VALUE MUST BE GREATER THAN ZERO")
1672 END IF
1673
1674 CALL section_vals_val_get(ot_section, "ORTHO_IRAC", i_val=ot_ortho_irac)
1675 SELECT CASE (ot_ortho_irac)
1676 CASE (ot_chol_irac)
1677 settings%ortho_irac = "CHOL"
1678 CASE (ot_poly_irac)
1679 settings%ortho_irac = "POLY"
1680 CASE (ot_lwdn_irac)
1681 settings%ortho_irac = "LWDN"
1682 CASE DEFAULT
1683 cpabort("READ OT ORTHO_IRAC: Value unknown")
1684 END SELECT
1685
1686 CALL section_vals_val_get(ot_section, "ON_THE_FLY_LOC", l_val=settings%on_the_fly_loc)
1687
1688 CALL section_vals_val_get(ot_section, "MINIMIZER", i_val=ot_method)
1689 ! overwrite input if ot_state is set
1690 IF (settings%ot_state == 1) THEN
1691 ot_method = ot_mini_diis
1692 END IF
1693 ! compatibility
1694 SELECT CASE (ot_method)
1695 CASE (ot_mini_sd)
1696 settings%ot_method = "SD"
1697 CASE (ot_mini_cg)
1698 settings%ot_method = "CG"
1699 CASE (ot_mini_diis)
1700 settings%ot_method = "DIIS"
1701 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
1702 CASE (ot_mini_broyden)
1703 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
1704 CALL section_vals_val_get(ot_section, "BROYDEN_BETA", r_val=settings%broyden_beta)
1705 CALL section_vals_val_get(ot_section, "BROYDEN_GAMMA", r_val=settings%broyden_gamma)
1706 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA", r_val=settings%broyden_sigma)
1707 CALL section_vals_val_get(ot_section, "BROYDEN_ETA", r_val=settings%broyden_eta)
1708 CALL section_vals_val_get(ot_section, "BROYDEN_OMEGA", r_val=settings%broyden_omega)
1709 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_DECREASE", r_val=settings%broyden_sigma_decrease)
1710 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_MIN", r_val=settings%broyden_sigma_min)
1711 CALL section_vals_val_get(ot_section, "BROYDEN_FORGET_HISTORY", l_val=settings%broyden_forget_history)
1712 CALL section_vals_val_get(ot_section, "BROYDEN_ADAPTIVE_SIGMA", l_val=settings%broyden_adaptive_sigma)
1713 CALL section_vals_val_get(ot_section, "BROYDEN_ENABLE_FLIP", l_val=settings%broyden_enable_flip)
1714 settings%ot_method = "BROY"
1715 CASE (ot_mini_lbfgs)
1716 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
1717 CALL section_vals_val_get(ot_section, "LBFGS_CURVATURE_TOL", &
1718 r_val=settings%lbfgs_curvature_tol)
1719 CALL section_vals_val_get(ot_section, "LBFGS_DAMPING", &
1720 l_val=settings%lbfgs_damping)
1721 IF (settings%lbfgs_curvature_tol < 0.0_dp .OR. &
1722 settings%lbfgs_curvature_tol >= 1.0_dp) THEN
1723 cpabort("READ OT LBFGS_CURVATURE_TOL: Value must be in [0, 1)")
1724 END IF
1725 settings%ot_method = "LBFG"
1726 CASE DEFAULT
1727 cpabort("READ OTSCF MINIMIZER: Value unknown")
1728 END SELECT
1729 CALL section_vals_val_get(ot_section, "SAFER_DIIS", l_val=settings%safer_diis)
1730 CALL section_vals_val_get(ot_section, "LINESEARCH", i_val=ls_method)
1731 SELECT CASE (ls_method)
1732 CASE (ls_none)
1733 settings%line_search_method = "NONE"
1734 CASE (ls_2pnt)
1735 settings%line_search_method = "2PNT"
1736 CASE (ls_3pnt)
1737 settings%line_search_method = "3PNT"
1738 CASE (ls_adapt)
1739 settings%line_search_method = "ADPT"
1740 CASE (ls_gold)
1741 settings%line_search_method = "GOLD"
1742 CALL section_vals_val_get(ot_section, "GOLD_TARGET", r_val=settings%gold_target)
1743 CASE DEFAULT
1744 cpabort("READ OTSCF LS: Value unknown")
1745 END SELECT
1746
1747 CALL section_vals_val_get(ot_section, "PRECOND_SOLVER", i_val=settings%precond_solver_type)
1748 SELECT CASE (settings%precond_solver_type)
1749 CASE (ot_precond_solver_default)
1750 settings%precond_solver_name = "DEFAULT"
1751 CASE (ot_precond_solver_inv_chol)
1752 settings%precond_solver_name = "INVERSE_CHOLESKY"
1753 CASE (ot_precond_solver_direct)
1754 settings%precond_solver_name = "DIRECT"
1755 CASE (ot_precond_solver_update)
1756 settings%precond_solver_name = "INVERSE_UPDATE"
1757 CASE (ot_precond_solver_chebyshev)
1758 settings%precond_solver_name = "CHEBYSHEV"
1759 CASE DEFAULT
1760 cpabort("READ OTSCF SOLVER: Value unknown")
1761 END SELECT
1762 CALL section_vals_val_get(ot_section, "CHEBYSHEV_DEGREE", i_val=settings%chebyshev_degree)
1763 IF (settings%chebyshev_degree < 1 .OR. settings%chebyshev_degree > 100) THEN
1764 cpabort("READ OT CHEBYSHEV_DEGREE: Value must be between 1 and 100")
1765 END IF
1766 CALL section_vals_val_get(ot_section, "FERMI_LOW_RANK_MAX_RANK", &
1767 i_val=settings%fermi_low_rank_max_rank)
1768 IF (settings%fermi_low_rank_max_rank == 0 .OR. &
1769 settings%fermi_low_rank_max_rank < -1) THEN
1770 cpabort("READ OT FERMI_LOW_RANK_MAX_RANK: Value must be -1 or a positive integer")
1771 END IF
1772
1773 CALL section_vals_val_get(ot_section, "MAX_SCF_DIIS", i_val=settings%max_scf_diis)
1774
1775 !If these values are negative we will set them "optimal" for a given precondtioner below
1776 CALL section_vals_val_get(ot_section, "STEPSIZE", r_val=settings%ds_min)
1777 CALL section_vals_val_get(ot_section, "ENERGY_GAP", r_val=settings%energy_gap, &
1778 explicit=energy_gap_explicit)
1779
1780 CALL section_vals_val_get(ot_section, "PRECONDITIONER", i_val=settings%preconditioner_type)
1781 SELECT CASE (settings%preconditioner_type)
1782 CASE (ot_precond_none)
1783 settings%preconditioner_name = "NONE"
1784 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1785 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1786 CASE (ot_precond_full_single)
1787 settings%preconditioner_name = "FULL_SINGLE"
1788 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1789 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1790 CASE (ot_precond_full_single_inverse)
1791 settings%preconditioner_name = "FULL_SINGLE_INVERSE"
1792 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.08_dp
1793 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1794 CASE (ot_precond_full_all)
1795 settings%preconditioner_name = "FULL_ALL"
1796 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1797 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1798 CASE (ot_precond_fermi_low_rank)
1799 settings%preconditioner_name = "FERMI_LOW_RANK"
1800 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.12_dp
1801 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1802 CASE (ot_precond_full_all_covariant)
1803 settings%preconditioner_name = "FULL_ALL_COVARIANT"
1804 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1805 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1806 CASE (ot_precond_full_kinetic)
1807 settings%preconditioner_name = "FULL_KINETIC"
1808 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1809 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1810 CASE (ot_precond_s_inverse)
1811 settings%preconditioner_name = "FULL_S_INVERSE"
1812 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1813 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1814 CASE DEFAULT
1815 cpabort("READ OTSCF PRECONDITIONER: Value unknown")
1816 END SELECT
1817 IF (use_complex_kpoints .AND. &
1818 settings%preconditioner_type == ot_precond_full_single_inverse .AND. &
1819 .NOT. energy_gap_explicit) settings%energy_gap = 0.20_dp
1820 CALL section_vals_val_get(ot_section, "FERMI_LOW_RANK_BASE", &
1821 i_val=settings%low_rank_base, explicit=low_rank_base_explicit)
1822 SELECT CASE (settings%low_rank_base)
1823 CASE (ot_low_rank_base_overlap)
1824 settings%low_rank_base_name = "OVERLAP_INVERSE"
1825 CASE (ot_low_rank_base_lattice_fft)
1826 settings%low_rank_base_name = "LATTICE_FFT"
1827 CASE DEFAULT
1828 cpabort("READ OT FERMI_LOW_RANK_BASE: Value unknown")
1829 END SELECT
1830 CALL section_vals_val_get(ot_section, "LATTICE_FFT", &
1831 i_val=settings%lattice_fft, explicit=lattice_fft_explicit)
1832 SELECT CASE (settings%lattice_fft)
1833 CASE (ot_lattice_fft_off)
1834 settings%lattice_fft_name = "OFF"
1835 CASE (ot_lattice_fft_on)
1836 settings%lattice_fft_name = "ON"
1837 CASE (ot_lattice_fft_auto)
1838 settings%lattice_fft_name = "AUTO"
1839 CASE DEFAULT
1840 cpabort("READ OT LATTICE_FFT: Value unknown")
1841 END SELECT
1842 CALL section_vals_val_get(ot_section, "LATTICE_FFT_LOCAL_CELLS", &
1843 i_val=settings%lattice_fft_local_cells)
1844 IF (settings%lattice_fft_local_cells < 0) THEN
1845 cpabort("READ OT LATTICE_FFT_LOCAL_CELLS: Value must not be negative")
1846 END IF
1847 IF (settings%low_rank_base == ot_low_rank_base_lattice_fft) THEN
1848 IF (settings%preconditioner_type /= ot_precond_fermi_low_rank) THEN
1849 cpabort("FERMI_LOW_RANK_BASE LATTICE_FFT requires PRECONDITIONER FERMI_LOW_RANK")
1850 END IF
1851 IF (lattice_fft_explicit .AND. settings%lattice_fft /= ot_lattice_fft_on) THEN
1852 cpabort("FERMI_LOW_RANK_BASE LATTICE_FFT conflicts with LATTICE_FFT OFF or AUTO")
1853 END IF
1854 settings%lattice_fft = ot_lattice_fft_on
1855 settings%lattice_fft_name = "ON"
1856 ELSE IF (low_rank_base_explicit) THEN
1857 IF (settings%preconditioner_type /= ot_precond_fermi_low_rank) THEN
1858 cpwarn("FERMI_LOW_RANK_BASE is ignored unless PRECONDITIONER FERMI_LOW_RANK is selected")
1859 ELSE IF (lattice_fft_explicit .AND. settings%lattice_fft /= ot_lattice_fft_off) THEN
1860 cpabort("FERMI_LOW_RANK_BASE OVERLAP_INVERSE conflicts with LATTICE_FFT ON or AUTO")
1861 END IF
1862 END IF
1863 IF (settings%lattice_fft_local_cells > 0 .AND. &
1864 settings%lattice_fft /= ot_lattice_fft_on) THEN
1865 cpabort("LATTICE_FFT_LOCAL_CELLS requires LATTICE_FFT ON")
1866 END IF
1867 IF (use_complex_kpoints .AND. settings%lattice_fft_local_cells > 0) THEN
1868 CALL cp_abort(__location__, &
1869 "LATTICE_FFT_LOCAL_CELLS is a Gamma-point supercell approximation; "// &
1870 "explicit K points already use native Bloch blocks")
1871 END IF
1872 CALL section_vals_val_get(ot_section, "CHOLESKY", i_val=settings%cholesky_type)
1873 CALL section_vals_val_get(ot_section, "EPS_TAYLOR", r_val=settings%eps_taylor)
1874 CALL section_vals_val_get(ot_section, "MAX_TAYLOR", i_val=settings%max_taylor)
1875 CALL section_vals_val_get(ot_section, "ROTATION", l_val=settings%do_rotation)
1876 CALL section_vals_val_get(ot_section, "ENERGIES", l_val=settings%do_ener)
1877 CALL section_vals_val_get(ot_section, "OCCUPATION_PRECONDITIONER", &
1878 l_val=settings%occupation_preconditioner)
1879 CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY", l_val=settings%add_nondiag_energy)
1880 CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY_STRENGTH", &
1881 r_val=settings%nondiag_energy_strength)
1882 IF (settings%ot_method == "LBFG") THEN
1883 IF (settings%ot_algorithm /= "TOD" .AND. settings%ot_algorithm /= "REF") THEN
1884 cpabort("MINIMIZER LBFGS requires ALGORITHM STRICT or IRAC")
1885 END IF
1886 END IF
1887 IF (settings%do_ener .AND. .NOT. use_complex_kpoints .AND. .NOT. use_eigensolver) THEN
1888 cpabort("OT%ENERGIES is currently supported only by the complex K-point Mermin path.")
1889 END IF
1890 IF (use_eigensolver .AND. &
1891 (settings%do_rotation .OR. settings%do_ener .OR. &
1892 settings%occupation_preconditioner .OR. settings%add_nondiag_energy)) THEN
1893 CALL cp_warn(__location__, &
1894 "DIAGONALIZATION%OT ignores ROTATION, ENERGIES, "// &
1895 "OCCUPATION_PRECONDITIONER, and NONDIAG_ENERGY because occupations "// &
1896 "are assigned after eigenspace minimization.")
1897 settings%do_rotation = .false.
1898 settings%do_ener = .false.
1899 settings%occupation_preconditioner = .false.
1900 settings%add_nondiag_energy = .false.
1901 END IF
1902
1903 ! write OT output
1904
1905 IF (output_unit > 0) THEN
1906 WRITE (output_unit, '(/,A)') " ----------------------------------- OT ---------------------------------------"
1907 IF (settings%do_rotation) THEN
1908 WRITE (output_unit, '(A)') " Allowing for rotations "
1909 END IF
1910 IF (settings%do_ener) THEN
1911 WRITE (output_unit, '(A,L2)') " Optimizing orbital energies "
1912 END IF
1913 SELECT CASE (settings%OT_METHOD)
1914 CASE ("SD")
1915 WRITE (output_unit, '(A)') " Minimizer : SD : steepest descent"
1916 CASE ("CG")
1917 WRITE (output_unit, '(A)') " Minimizer : CG : conjugate gradient"
1918 CASE ("DIIS")
1919 WRITE (output_unit, '(A)') " Minimizer : DIIS : direct inversion"
1920 WRITE (output_unit, '(A)') " in the iterative subspace"
1921 WRITE (output_unit, '(A,I3,A)') " using ", settings%diis_m, " DIIS vectors"
1922 IF (settings%safer_diis) THEN
1923 WRITE (output_unit, '(A,I3,A)') " safer DIIS on"
1924 ELSE
1925 WRITE (output_unit, '(A,I3,A)') " safer DIIS off"
1926 END IF
1927 CASE ("BROY")
1928 WRITE (output_unit, '(A)') " Minimizer : BROYDEN : Broyden "
1929 WRITE (output_unit, '(A,F16.8)') " BETA : ", settings%broyden_beta
1930 WRITE (output_unit, '(A,F16.8)') " GAMMA : ", settings%broyden_gamma
1931 WRITE (output_unit, '(A,F16.8)') " SIGMA : ", settings%broyden_sigma
1932 WRITE (output_unit, '(A,I3,A)') " using : - ", &
1933 settings%diis_m, " BROYDEN vectors"
1934 CASE ("LBFG")
1935 WRITE (output_unit, '(A)') " Minimizer : LBFGS : limited-memory BFGS"
1936 WRITE (output_unit, '(A,I3,A)') " using : ", &
1937 settings%diis_m, " secant pairs"
1938 WRITE (output_unit, '(A,ES12.4)') " curvature tolerance : ", &
1939 settings%lbfgs_curvature_tol
1940 WRITE (output_unit, '(A,L7)') " damp weak curvature : ", &
1941 settings%lbfgs_damping
1942 CASE DEFAULT
1943 WRITE (output_unit, '(3A)') " Minimizer : ", settings%OT_METHOD, " : UNKNOWN"
1944 END SELECT
1945 SELECT CASE (settings%preconditioner_name)
1946 CASE ("FULL_SINGLE")
1947 WRITE (output_unit, '(A)') " Preconditioner : FULL_SINGLE : diagonalization based"
1948 CASE ("FULL_SINGLE_INVERSE")
1949 WRITE (output_unit, '(A,/,A)') " Preconditioner : FULL_SINGLE_INVERSE : inversion of ", &
1950 " H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T"
1951 CASE ("FULL_ALL")
1952 WRITE (output_unit, '(A)') " Preconditioner : FULL_ALL : diagonalization, state selective"
1953 CASE ("FERMI_LOW_RANK")
1954 WRITE (output_unit, '(A)') &
1955 " Preconditioner : FERMI_LOW_RANK : rotationally covariant low-rank correction"
1956 CASE ("FULL_ALL_COVARIANT")
1957 WRITE (output_unit, '(A)') &
1958 " Preconditioner : FULL_ALL_COVARIANT : rotation-covariant Sylvester inverse"
1959 CASE ("FULL_KINETIC")
1960 WRITE (output_unit, '(A)') " Preconditioner : FULL_KINETIC : inversion of T + eS"
1961 CASE ("FULL_S_INVERSE")
1962 WRITE (output_unit, '(A)') " Preconditioner : FULL_S_INVERSE : cholesky inversion of S"
1963 CASE ("SPARSE_DIAG")
1964 WRITE (output_unit, '(A)') &
1965 " Preconditioner : SPARSE_DIAG : diagonal atomic block diagonalization"
1966 CASE ("SPARSE_KINETIC")
1967 WRITE (output_unit, '(A)') " Preconditioner : SPARSE_KINETIC : sparse linear solver for T + eS"
1968 CASE ("NONE")
1969 WRITE (output_unit, '(A)') " Preconditioner : NONE"
1970 CASE DEFAULT
1971 WRITE (output_unit, '(3A)') " Preconditioner : ", settings%preconditioner_name, " : UNKNOWN"
1972 END SELECT
1973
1974 IF (settings%preconditioner_type == ot_precond_fermi_low_rank) THEN
1975 IF (use_complex_kpoints .AND. settings%lattice_fft /= ot_lattice_fft_off) THEN
1976 WRITE (output_unit, '(A)') " Low-rank base : native K-point inverse of S(k)"
1977 ELSE IF (settings%lattice_fft == ot_lattice_fft_auto) THEN
1978 WRITE (output_unit, '(A)') " Low-rank base : LATTICE_FFT (AUTO)"
1979 ELSE IF (settings%lattice_fft == ot_lattice_fft_on) THEN
1980 WRITE (output_unit, '(A)') " Low-rank base : LATTICE_FFT"
1981 ELSE
1982 WRITE (output_unit, '(A,A)') " Low-rank base : ", trim(settings%low_rank_base_name)
1983 END IF
1984 END IF
1985 IF (use_complex_kpoints .AND. settings%lattice_fft /= ot_lattice_fft_off) THEN
1986 WRITE (output_unit, '(A)') " Lattice FFT : native Bloch blocks (no additional FFT)"
1987 ELSE
1988 WRITE (output_unit, '(A,A)') " Lattice FFT : ", trim(settings%lattice_fft_name)
1989 END IF
1990 IF (settings%lattice_fft_local_cells > 0) THEN
1991 WRITE (output_unit, '(A,I0)') " Local FFT cells: ", settings%lattice_fft_local_cells
1992 END IF
1993
1994 WRITE (output_unit, '(A)') " Precond_solver : "//trim(settings%precond_solver_name)
1995 IF (settings%precond_solver_type == ot_precond_solver_chebyshev) THEN
1996 WRITE (output_unit, '(A,I14)') " Chebyshev degree:", settings%chebyshev_degree
1997 END IF
1998 IF (settings%preconditioner_type == ot_precond_fermi_low_rank) THEN
1999 WRITE (output_unit, '(A,I14)') " Low-rank cap :", settings%fermi_low_rank_max_rank
2000 END IF
2001
2002 IF (settings%OT_METHOD == "SD" .OR. settings%OT_METHOD == "CG" .OR. &
2003 settings%OT_METHOD == "LBFG") THEN
2004 SELECT CASE (settings%line_search_method)
2005 CASE ("2PNT")
2006 WRITE (output_unit, '(A)') " Line search : 2PNT : 2 energies, one gradient"
2007 CASE ("3PNT")
2008 WRITE (output_unit, '(A)') " Line search : 3PNT : 3 energies"
2009 CASE ("GOLD")
2010 WRITE (output_unit, '(A)') " Line search : GOLD : bracketing and golden section search"
2011 WRITE (output_unit, '(A,F14.8)') " target rel accuracy : ", settings%gold_target
2012 CASE ("NONE")
2013 WRITE (output_unit, '(A)') " Line search : NONE"
2014 CASE DEFAULT
2015 WRITE (output_unit, '(3A)') " Line search : ", settings%line_search_method, " : UNKNOWN"
2016 END SELECT
2017 END IF
2018 WRITE (output_unit, '(A,F14.8,T49,A,F14.8)') " stepsize :", settings%ds_min, &
2019 " energy_gap :", settings%energy_gap
2020 IF (settings%ot_algorithm == 'TOD') THEN
2021 WRITE (output_unit, '(A,E14.5,T49,A,I14)') " eps_taylor :", settings%eps_taylor, &
2022 " max_taylor :", settings%max_taylor
2023 END IF
2024 IF (settings%ot_algorithm == 'REF') THEN
2025 WRITE (output_unit, '(A,1X,A,T49,A,I14)') " ortho_irac :", settings%ortho_irac, &
2026 " irac_degree :", settings%irac_degree
2027 WRITE (output_unit, '(A,I14,T49,A,E14.5)') " max_irac :", settings%max_irac, &
2028 " eps_irac :", settings%eps_irac
2029 WRITE (output_unit, '(A,E14.5,T49,A,E10.3)') " eps_irac_switch:", settings%eps_irac_switch, &
2030 " eps_irac_quick_exit:", settings%eps_irac_quick_exit
2031 WRITE (output_unit, '(A,L2)') " on_the_fly_loc :", settings%on_the_fly_loc
2032 END IF
2033 WRITE (output_unit, '(A)') " ----------------------------------- OT ---------------------------------------"
2034 WRITE (unit=output_unit, &
2035 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
2036 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
2037 repeat("-", 78)
2038 END IF
2039
2040 CALL timestop(handle)
2041
2042 END SUBROUTINE ot_readwrite_input
2043
2044END MODULE qs_ot_types
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:96
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:104
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
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:286
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:336
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:1327
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:1284
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:565
input_constants::ls_adapt
integer, parameter, public ls_adapt
Definition input_constants.F:549
input_constants::ot_chol_irac
integer, parameter, public ot_chol_irac
Definition input_constants.F:548
input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:549
input_constants::ot_low_rank_base_overlap
integer, parameter, public ot_low_rank_base_overlap
Definition input_constants.F:560
input_constants::ot_precond_full_all_covariant
integer, parameter, public ot_precond_full_all_covariant
Definition input_constants.F:551
input_constants::ot_algo_irac
integer, parameter, public ot_algo_irac
Definition input_constants.F:547
input_constants::ot_low_rank_base_lattice_fft
integer, parameter, public ot_low_rank_base_lattice_fft
Definition input_constants.F:560
input_constants::ot_algo_taylor_or_diag
integer, parameter, public ot_algo_taylor_or_diag
Definition input_constants.F:547
input_constants::ot_poly_irac
integer, parameter, public ot_poly_irac
Definition input_constants.F:548
input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:545
input_constants::ot_lattice_fft_on
integer, parameter, public ot_lattice_fft_on
Definition input_constants.F:562
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:551
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:218
input_constants::ot_lattice_fft_auto
integer, parameter, public ot_lattice_fft_auto
Definition input_constants.F:562
input_constants::ot_mini_diis
integer, parameter, public ot_mini_diis
Definition input_constants.F:545
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:565
input_constants::ot_lattice_fft_off
integer, parameter, public ot_lattice_fft_off
Definition input_constants.F:562
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:551
input_constants::ot_precond_solver_inv_chol
integer, parameter, public ot_precond_solver_inv_chol
Definition input_constants.F:565
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:551
input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:549
input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:549
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:551
input_constants::ot_lwdn_irac
integer, parameter, public ot_lwdn_irac
Definition input_constants.F:548
input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:549
input_constants::ot_precond_fermi_low_rank
integer, parameter, public ot_precond_fermi_low_rank
Definition input_constants.F:551
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:1002
input_constants::ot_mini_lbfgs
integer, parameter, public ot_mini_lbfgs
Definition input_constants.F:545
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:551
input_constants::ot_mini_broyden
integer, parameter, public ot_mini_broyden
Definition input_constants.F:545
input_constants::ot_precond_solver_update
integer, parameter, public ot_precond_solver_update
Definition input_constants.F:565
input_constants::ot_mini_sd
integer, parameter, public ot_mini_sd
Definition input_constants.F:545
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:551
input_constants::ot_precond_solver_direct
integer, parameter, public ot_precond_solver_direct
Definition input_constants.F:565
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:2195
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:662
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:413
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:312
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:734
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:1174
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:504
qs_ot_types::ot_readwrite_input
subroutine, public ot_readwrite_input(settings, ot_section, output_unit, complex_kpoints, eigensolver)
...
Definition qs_ot_types.F:1617
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:386
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:365
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:466
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:480
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:440
qs_ot_types::qs_ot_destroy
subroutine, public qs_ot_destroy(qs_ot_env)
deallocates data
Definition qs_ot_types.F:1380
qs_ot_types::qs_ot_reset_history
subroutine, public qs_ot_reset_history(qs_ot_env)
Restart the minimizer at the current point without changing its coordinates or gradient.
Definition qs_ot_types.F:586
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:55
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:116
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:774
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:130
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:81
qs_ot_types::qs_ot_type
Definition qs_ot_types.F:140