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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_lwdn_irac, ot_mini_broyden, ot_mini_cg, &
41 ot_mini_diis, ot_mini_lbfgs, ot_mini_sd, ot_poly_irac, ot_precond_full_all, &
42 ot_precond_full_kinetic, ot_precond_full_single, ot_precond_full_single_inverse, &
43 ot_precond_none, ot_precond_s_inverse, ot_precond_solver_chebyshev, &
44 ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
45 ot_precond_solver_update
46 USE input_section_types, ONLY: section_vals_type,&
47 section_vals_val_get
48 USE kinds, ONLY: dp
49 USE message_passing, ONLY: mp_para_env_release,&
50 mp_para_env_type
51 USE preconditioner_types, ONLY: preconditioner_type
52#include "./base/base_uses.f90"
53
54 IMPLICIT NONE
55
56 PRIVATE
57
58 PUBLIC :: qs_ot_type
59 PUBLIC :: qs_ot_settings_type
60 PUBLIC :: qs_ot_destroy
61 PUBLIC :: qs_ot_allocate
62 PUBLIC :: qs_ot_allocate_complex_state
63 PUBLIC :: qs_ot_channel_index
64 PUBLIC :: qs_ot_check_channel_context
65 PUBLIC :: qs_ot_init
66 PUBLIC :: qs_ot_kpoint_preconditioner_solver_supported
67 PUBLIC :: qs_ot_kpoint_preconditioner_scale
68 PUBLIC :: qs_ot_kpoint_preconditioner_supported
69 PUBLIC :: qs_ot_number_of_channels
70 PUBLIC :: qs_ot_settings_init
71 PUBLIC :: qs_ot_set_context
72 PUBLIC :: ot_readwrite_input
73
74! **************************************************************************************************
75!> \brief notice, this variable needs to be copyable, needed for spins as e.g. in qs_ot_scf
76! **************************************************************************************************
77 TYPE qs_ot_settings_type
78 LOGICAL :: do_rotation = .false., do_ener = .false.
79 LOGICAL :: ks = .false.
80 CHARACTER(LEN=4) :: ot_method = ""
81 CHARACTER(LEN=3) :: ot_algorithm = ""
82 CHARACTER(LEN=4) :: line_search_method = ""
83 CHARACTER(LEN=20) :: preconditioner_name = ""
84 INTEGER :: preconditioner_type = -1
85 INTEGER :: cholesky_type = -1
86 INTEGER :: ot_state = 0
87 CHARACTER(LEN=20) :: precond_solver_name = ""
88 INTEGER :: precond_solver_type = -1
89 INTEGER :: chebyshev_degree = 8
90 LOGICAL :: safer_diis = .false.
91 REAL(kind=dp) :: ds_min = -1.0_dp
92 REAL(kind=dp) :: energy_gap = -1.0_dp
93 INTEGER :: diis_m = -1
94 REAL(kind=dp) :: lbfgs_curvature_tol = 1.0e-4_dp
95 LOGICAL :: lbfgs_damping = .true.
96 INTEGER :: max_scf_diis = 0
97 REAL(kind=dp) :: gold_target = -1.0_dp
98 REAL(kind=dp) :: eps_taylor = -1.0_dp ! minimum accuracy of Taylor expansion
99 INTEGER :: max_taylor = -1 ! maximum order of Taylor expansion before switching to diagonalization
100 INTEGER :: irac_degree = -1 ! used to control the refinement polynomial degree
101 INTEGER :: max_irac = -1 ! maximum number of iteration for refinement
102 REAL(kind=dp) :: eps_irac = -1.0_dp ! target accuracy for refinement
103 REAL(kind=dp) :: eps_irac_quick_exit = -1.0_dp
104 REAL(kind=dp) :: eps_irac_filter_matrix = -1.0_dp
105 REAL(kind=dp) :: eps_irac_switch = -1.0_dp
106 LOGICAL :: on_the_fly_loc = .false.
107 CHARACTER(LEN=4) :: ortho_irac = ""
108 LOGICAL :: occupation_preconditioner = .false., add_nondiag_energy = .false.
109 REAL(kind=dp) :: nondiag_energy_strength = -1.0_dp
110 REAL(kind=dp) :: broyden_beta = -1.0_dp, broyden_gamma = -1.0_dp, broyden_sigma = -1.0_dp
111 REAL(kind=dp) :: broyden_eta = -1.0_dp, broyden_omega = -1.0_dp, broyden_sigma_decrease = -1.0_dp
112 REAL(kind=dp) :: broyden_sigma_min = -1.0_dp
113 LOGICAL :: broyden_forget_history = .false., broyden_adaptive_sigma = .false.
114 LOGICAL :: broyden_enable_flip = .false.
115 END TYPE qs_ot_settings_type
116
117! **************************************************************************************************
118 TYPE qs_ot_type
119 ! this sets the method to be used
120 TYPE(qs_ot_settings_type) :: settings = qs_ot_settings_type()
121 LOGICAL :: restricted = .false.
122 INTEGER :: spin_index = 0, kpoint_index = 0, local_kpoint_index = 0
123 REAL(kind=dp) :: kpoint_weight = 1.0_dp
124 LOGICAL :: has_kpoint_context = .false.
125 LOGICAL :: state_allocated = .false.
126 LOGICAL :: has_complex_kpoint_state = .false.
127 LOGICAL :: initial_density_sync_pending = .false.
128 LOGICAL :: initial_gradient_sync_pending = .false.
129 LOGICAL :: prepared_direction_pending = .false.
130
131 ! first part of the variables, for occupied subspace invariant optimisation
132
133 ! add a preconditioner matrix. should be symmetric and positive definite
134 ! the type of this matrix might change in the future
135 TYPE(preconditioner_type), POINTER :: preconditioner => null()
136
137 ! these will/might change during iterations
138
139 ! OT / TOD
140 TYPE(dbcsr_type), POINTER :: matrix_p => null(), matrix_p_im => null()
141 TYPE(dbcsr_type), POINTER :: matrix_r => null(), matrix_r_im => null()
142 TYPE(dbcsr_type), POINTER :: matrix_sinp => null(), matrix_sinp_im => null()
143 TYPE(dbcsr_type), POINTER :: matrix_cosp => null(), matrix_cosp_im => null()
144 TYPE(dbcsr_type), POINTER :: matrix_sinp_b => null()
145 TYPE(dbcsr_type), POINTER :: matrix_cosp_b => null()
146 TYPE(dbcsr_type), POINTER :: matrix_buf1 => null(), matrix_buf1_im => null()
147 TYPE(dbcsr_type), POINTER :: matrix_buf2 => null(), matrix_buf2_im => null()
148 TYPE(dbcsr_type), POINTER :: matrix_buf3 => null(), matrix_buf3_im => null()
149 TYPE(dbcsr_type), POINTER :: matrix_buf4 => null(), matrix_buf4_im => null()
150 TYPE(dbcsr_type), POINTER :: matrix_os => null(), matrix_os_im => null()
151 TYPE(dbcsr_type), POINTER :: matrix_buf1_ortho => null(), matrix_buf1_ortho_im => null()
152 TYPE(dbcsr_type), POINTER :: matrix_buf2_ortho => null(), matrix_buf2_ortho_im => null()
153 TYPE(dbcsr_type), POINTER :: matrix_tmp_ortho => null()
154 TYPE(dbcsr_type), POINTER :: matrix_buf_nk => null(), matrix_buf_nk_im => null(), &
155 matrix_tmp_nk => null()
156
157 REAL(kind=dp), DIMENSION(:), POINTER :: evals => null()
158 REAL(kind=dp), DIMENSION(:), POINTER :: dum => null()
159
160 ! matrix os valid
161 LOGICAL :: os_valid = .false.
162
163 ! for efficient/parallel writing to the blacs_matrix
164 TYPE(mp_para_env_type), POINTER :: para_env => null()
165 TYPE(cp_blacs_env_type), POINTER :: blacs_env => null()
166
167 ! mo-like vectors
168 TYPE(dbcsr_type), POINTER :: matrix_c0 => null(), matrix_sc0 => null(), matrix_psc0 => null()
169 TYPE(dbcsr_type), POINTER :: matrix_c0_im => null(), matrix_sc0_im => null(), matrix_psc0_im => null()
170
171 ! OT / IR
172 TYPE(dbcsr_type), POINTER :: buf1_k_k_nosym => null(), buf2_k_k_nosym => null(), &
173 buf3_k_k_nosym => null(), buf4_k_k_nosym => null(), &
174 buf1_k_k_sym => null(), buf2_k_k_sym => null(), &
175 buf3_k_k_sym => null(), buf4_k_k_sym => null(), &
176 p_k_k_sym => null(), buf1_n_k => null(), buf1_n_k_dp => null()
177
178 ! only here for the ease of programming. These will have to be supplied
179 ! explicitly at all times
180 TYPE(dbcsr_type), POINTER :: matrix_x => null(), matrix_sx => null(), matrix_gx => null()
181 TYPE(dbcsr_type), POINTER :: matrix_x_im => null(), matrix_sx_im => null(), matrix_gx_im => null()
182 TYPE(dbcsr_type), POINTER :: matrix_preconditioned_gx => null(), &
183 matrix_preconditioned_gx_im => null()
184 TYPE(dbcsr_type), POINTER :: matrix_response_gx => null(), matrix_response_gx_im => null()
185 TYPE(dbcsr_type), POINTER :: matrix_mermin_g0 => null(), matrix_mermin_g0_im => null()
186 TYPE(dbcsr_type), POINTER :: matrix_ref_inv_sqrt => null(), matrix_ref_inv_sqrt_im => null()
187 ! Owned physical endpoints for the bounded, gauge-invariant Hxc response secant.
188 TYPE(cp_fm_type), POINTER :: fm_mermin_c0 => null(), fm_mermin_c0_im => null()
189 TYPE(cp_fm_type), POINTER :: fm_mermin_h0 => null(), fm_mermin_h0_im => null()
190 TYPE(cp_fm_type), POINTER :: fm_mermin_c_previous => null(), &
191 fm_mermin_c_previous_im => null()
192 TYPE(cp_fm_type), POINTER :: fm_mermin_y_previous => null(), &
193 fm_mermin_y_previous_im => null()
194 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: mermin_occupation0, &
195 mermin_occupation_previous, &
196 ener_mermin_g0
197 LOGICAL :: mermin_physical_ref_valid = .false., mermin_physical_secant_valid = .false.
198 LOGICAL :: mermin_gradient_ref_valid = .false.
199 TYPE(dbcsr_type), POINTER :: matrix_dx => null(), matrix_gx_old => null()
200 TYPE(dbcsr_type), POINTER :: matrix_dx_im => null(), matrix_gx_old_im => null()
201
202 LOGICAL :: use_gx_old = .false., use_dx = .false.
203
204 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h_e => null(), matrix_h_x => null()
205 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h_e_im => null(), matrix_h_x_im => null()
206 REAL(kind=dp), DIMENSION(:), POINTER :: lbfgs_rho => null(), lbfgs_yy => null()
207 REAL(kind=dp), DIMENSION(:), POINTER :: lbfgs_sy_rotation => null(), &
208 lbfgs_yy_rotation => null()
209
210 REAL(kind=dp), DIMENSION(:, :), POINTER :: ls_diis => null()
211 REAL(kind=dp), DIMENSION(:, :), POINTER :: lss_diis => null()
212 REAL(kind=dp), DIMENSION(:), POINTER :: c_diis => null()
213 REAL(kind=dp), DIMENSION(:), POINTER :: c_broy => null()
214 REAL(kind=dp), DIMENSION(:), POINTER :: energy_h => null()
215 INTEGER, DIMENSION(:), POINTER :: ipivot => null()
216
217 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
218 INTEGER :: line_search_left = -1, line_search_right = -1, line_search_mid = -1
219 INTEGER :: line_search_count = -1
220 LOGICAL :: line_search_might_be_done = .false.
221 REAL(kind=dp) :: delta = -1.0_dp, gnorm = -1.0_dp, gnorm_old = -1.0_dp, etotal = -1.0_dp, gradient = -1.0_dp
222 LOGICAL :: energy_only = .false.
223 INTEGER :: diis_iter = -1
224 CHARACTER(LEN=8) :: ot_method_full = ""
225 INTEGER :: ot_count = -1
226 REAL(kind=dp) :: ds_min = -1.0_dp
227 REAL(kind=dp) :: broyden_adaptive_sigma = -1.0_dp
228
229 LOGICAL :: do_taylor = .false.
230 INTEGER :: taylor_order = -1
231 REAL(kind=dp) :: largest_eval_upper_bound = -1.0_dp
232
233 ! second part of the variables, if an explicit rotation is required as well
234 TYPE(dbcsr_type), POINTER :: rot_mat_u => null() ! rotation matrix
235 TYPE(dbcsr_type), POINTER :: rot_mat_u_im => null() ! imaginary part at complex k points
236 TYPE(dbcsr_type), POINTER :: rot_mat_x => null() ! antisymmetric matrix that parametrises rot_matrix_u
237 TYPE(dbcsr_type), POINTER :: rot_mat_x_im => null() ! symmetric imaginary generator component
238 TYPE(dbcsr_type), POINTER :: rot_mat_dedu => null() ! derivative of the total energy wrt to u
239 TYPE(dbcsr_type), POINTER :: rot_mat_dedu_im => null()
240 TYPE(dbcsr_type), POINTER :: rot_mat_chc => null() ! for convencience, the matrix c^T H c
241 TYPE(dbcsr_type), POINTER :: rot_mat_chc_im => null()
242
243 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_e => null()
244 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_x => null()
245 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_e_im => null()
246 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_x_im => null()
247 TYPE(dbcsr_type), POINTER :: rot_mat_gx => null()
248 TYPE(dbcsr_type), POINTER :: rot_mat_gx_im => null()
249 TYPE(dbcsr_type), POINTER :: rot_mat_response_gx => null()
250 TYPE(dbcsr_type), POINTER :: rot_mat_response_gx_im => null()
251 TYPE(dbcsr_type), POINTER :: rot_mat_mermin_g0 => null()
252 TYPE(dbcsr_type), POINTER :: rot_mat_mermin_g0_im => null()
253 TYPE(dbcsr_type), POINTER :: rot_mat_gx_old => null()
254 TYPE(dbcsr_type), POINTER :: rot_mat_gx_old_im => null()
255 TYPE(dbcsr_type), POINTER :: rot_mat_dx => null()
256 TYPE(dbcsr_type), POINTER :: rot_mat_dx_im => null()
257
258 REAL(kind=dp), DIMENSION(:), POINTER :: rot_mat_evals => null()
259 TYPE(dbcsr_type), POINTER :: rot_mat_evec_re => null()
260 TYPE(dbcsr_type), POINTER :: rot_mat_evec_im => null()
261 LOGICAL :: rotation_response_valid = .false.
262 LOGICAL :: response_candidate_pending = .false.
263 LOGICAL :: response_shadow_pending = .false.
264 INTEGER :: response_candidate_directions = 0
265 INTEGER :: response_candidate_good_samples = 0
266 INTEGER :: response_candidate_cooldown = 0
267 INTEGER :: response_shadow_good_samples = 0
268 REAL(kind=dp) :: response_model_curvature = 0.0_dp
269 REAL(kind=dp) :: response_shadow_curvature = 0.0_dp
270 LOGICAL :: response_hxc_direction_valid = .false.
271 REAL(kind=dp) :: response_reference_energy = 0.0_dp
272 REAL(kind=dp) :: response_reference_residual = 0.0_dp
273 REAL(kind=dp) :: response_predicted_slope = 0.0_dp
274 REAL(kind=dp) :: response_predicted_curvature = 0.0_dp
275
276 ! third part of the variables, if we need to optimize orbital energies
277 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_x => null()
278 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_rayleigh => null()
279 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_dx => null()
280 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_gx => null()
281 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_preconditioned_gx => null()
282 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_response_gx => null()
283 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_gx_old => null()
284 REAL(kind=dp), POINTER, DIMENSION(:, :) :: ener_h_e => null()
285 REAL(kind=dp), POINTER, DIMENSION(:, :) :: ener_h_x => null()
286 END TYPE qs_ot_type
287
288 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'qs_ot_types'
289
290CONTAINS
291
292! **************************************************************************************************
293!> \brief sets default values for the settings type
294!> \param settings ...
295!> \par History
296!> 10.2004 created [Joost VandeVondele]
297! **************************************************************************************************
298 SUBROUTINE qs_ot_settings_init(settings)
299 TYPE(qs_ot_settings_type) :: settings
300
301 settings%ot_method = "CG"
302 settings%ot_algorithm = "TOD"
303 settings%diis_m = 7
304 settings%lbfgs_curvature_tol = 1.0e-4_dp
305 settings%lbfgs_damping = .true.
306 settings%preconditioner_name = "FULL_KINETIC"
307 settings%preconditioner_type = ot_precond_full_kinetic
308 settings%cholesky_type = cholesky_reduce
309 settings%precond_solver_name = "CHOLESKY_INVERSE"
310 settings%precond_solver_type = ot_precond_solver_inv_chol
311 settings%chebyshev_degree = 8
312 settings%line_search_method = "2PNT"
313 settings%ds_min = 0.15_dp
314 settings%safer_diis = .true.
315 settings%energy_gap = 0.2_dp
316 settings%eps_taylor = 1.0e-16_dp
317 settings%max_taylor = 4
318 settings%gold_target = 0.01_dp
319 settings%do_rotation = .false.
320 settings%do_ener = .false.
321 settings%irac_degree = 4
322 settings%max_irac = 50
323 settings%max_scf_diis = 0
324 settings%eps_irac = 1.0e-10_dp
325 settings%eps_irac_quick_exit = 1.0e-5_dp
326 settings%eps_irac_switch = 1.0e-2
327 settings%eps_irac_filter_matrix = 0.0_dp
328 settings%on_the_fly_loc = .false.
329 settings%ortho_irac = "CHOL"
330 settings%ks = .true.
331 settings%occupation_preconditioner = .false.
332 settings%add_nondiag_energy = .false.
333 settings%nondiag_energy_strength = 0.0_dp
334
335 END SUBROUTINE qs_ot_settings_init
336
337! **************************************************************************************************
338!> \brief label an OT environment by spin and optional irreducible k-point context
339!> \param qs_ot_env ...
340!> \param spin_index ...
341!> \param kpoint_index ...
342!> \param local_kpoint_index ...
343!> \param kpoint_weight ...
344! **************************************************************************************************
345 SUBROUTINE qs_ot_set_context(qs_ot_env, spin_index, kpoint_index, local_kpoint_index, kpoint_weight)
346 TYPE(qs_ot_type) :: qs_ot_env
347 INTEGER, INTENT(IN), OPTIONAL :: spin_index, kpoint_index, &
348 local_kpoint_index
349 REAL(kind=dp), INTENT(IN), OPTIONAL :: kpoint_weight
350
351 IF (PRESENT(spin_index)) qs_ot_env%spin_index = spin_index
352 IF (PRESENT(kpoint_index)) qs_ot_env%kpoint_index = kpoint_index
353 IF (PRESENT(local_kpoint_index)) qs_ot_env%local_kpoint_index = local_kpoint_index
354 IF (PRESENT(kpoint_weight)) qs_ot_env%kpoint_weight = kpoint_weight
355 qs_ot_env%has_kpoint_context = PRESENT(kpoint_index) .OR. PRESENT(local_kpoint_index)
356
357 END SUBROUTINE qs_ot_set_context
358
359! **************************************************************************************************
360!> \brief number of OT optimization channels for spin and k-point resolved state
361!> \param nspin ...
362!> \param nkpoint ...
363!> \param restricted ...
364!> \return ...
365! **************************************************************************************************
366 INTEGER FUNCTION qs_ot_number_of_channels(nspin, nkpoint, restricted)
367 INTEGER, INTENT(IN) :: nspin
368 INTEGER, INTENT(IN), OPTIONAL :: nkpoint
369 LOGICAL, INTENT(IN), OPTIONAL :: restricted
370
371 INTEGER :: nkpoint_eff, nspin_eff
372
373 nspin_eff = nspin
374 IF (PRESENT(restricted)) THEN
375 IF (restricted) nspin_eff = 1
376 END IF
377 nkpoint_eff = 1
378 IF (PRESENT(nkpoint)) nkpoint_eff = nkpoint
379
380 cpassert(nspin_eff >= 1)
381 cpassert(nkpoint_eff >= 1)
382 qs_ot_number_of_channels = nspin_eff*nkpoint_eff
383
384 END FUNCTION qs_ot_number_of_channels
385
386! **************************************************************************************************
387!> \brief Return whether a preconditioner is implemented for complex k-point OT.
388!> \param preconditioner_type selected OT preconditioner
389!> \param use_real_wfn whether the k-point channel stores a real wavefunction
390!> \return ...
391! **************************************************************************************************
392 PURE ELEMENTAL FUNCTION qs_ot_kpoint_preconditioner_supported(preconditioner_type, use_real_wfn) &
393 result(supported)
394 INTEGER, INTENT(IN) :: preconditioner_type
395 LOGICAL, INTENT(IN) :: use_real_wfn
396 LOGICAL :: supported
397
398 supported = .false.
399 IF (.NOT. use_real_wfn) THEN
400 supported = preconditioner_type == ot_precond_none .OR. &
401 preconditioner_type == ot_precond_full_all .OR. &
402 preconditioner_type == ot_precond_full_single .OR. &
403 preconditioner_type == ot_precond_full_single_inverse .OR. &
404 preconditioner_type == ot_precond_full_kinetic .OR. &
405 preconditioner_type == ot_precond_s_inverse
406 END IF
407
408 END FUNCTION qs_ot_kpoint_preconditioner_supported
409
410! **************************************************************************************************
411!> \brief Return whether a solver is implemented for a complex k-point OT preconditioner.
412!> \param preconditioner_type selected OT preconditioner
413!> \param solver_type selected preconditioner solver
414!> \param use_real_wfn whether the k-point channel stores a real wavefunction
415!> \return ...
416! **************************************************************************************************
417 PURE ELEMENTAL FUNCTION qs_ot_kpoint_preconditioner_solver_supported( &
418 preconditioner_type, solver_type, use_real_wfn) RESULT(supported)
419 INTEGER, INTENT(IN) :: preconditioner_type, solver_type
420 LOGICAL, INTENT(IN) :: use_real_wfn
421 LOGICAL :: supported
422
423 supported = qs_ot_kpoint_preconditioner_supported(preconditioner_type, use_real_wfn)
424 IF (.NOT. supported) RETURN
425 IF (preconditioner_type == ot_precond_full_all .OR. &
426 preconditioner_type == ot_precond_full_single) THEN
427 supported = solver_type == ot_precond_solver_default
428 ELSE IF (preconditioner_type == ot_precond_full_single_inverse .OR. &
429 preconditioner_type == ot_precond_full_kinetic .OR. &
430 preconditioner_type == ot_precond_s_inverse) THEN
431 supported = solver_type == ot_precond_solver_default .OR. &
432 solver_type == ot_precond_solver_inv_chol
433 END IF
434
435 END FUNCTION qs_ot_kpoint_preconditioner_solver_supported
436
437! **************************************************************************************************
438!> \brief Scale an inverse k-point Hessian block consistently with its irreducible weight.
439!> \param kpoint_weight positive irreducible k-point weight
440!> \return ...
441! **************************************************************************************************
442 PURE ELEMENTAL REAL(KIND=dp) FUNCTION qs_ot_kpoint_preconditioner_scale(kpoint_weight)
443 REAL(kind=dp), INTENT(IN) :: kpoint_weight
444
445 qs_ot_kpoint_preconditioner_scale = 1.0_dp/kpoint_weight
446
447 END FUNCTION qs_ot_kpoint_preconditioner_scale
448
449! **************************************************************************************************
450!> \brief flat OT channel index for a spin/k-point pair
451!> \param ispin ...
452!> \param ikpoint ...
453!> \param nspin ...
454!> \return ...
455! **************************************************************************************************
456 INTEGER FUNCTION qs_ot_channel_index(ispin, ikpoint, nspin)
457 INTEGER, INTENT(IN) :: ispin, ikpoint, nspin
458
459 cpassert(ispin >= 1)
460 cpassert(ikpoint >= 1)
461 cpassert(nspin >= 1)
462 cpassert(ispin <= nspin)
463 qs_ot_channel_index = (ikpoint - 1)*nspin + ispin
464
465 END FUNCTION qs_ot_channel_index
466
467! **************************************************************************************************
468!> \brief validate the flat OT channel identity for spin and optional irreducible k-points
469!> \param qs_ot_env ...
470!> \param nspin ...
471!> \param nkpoint ...
472!> \param restricted ...
473!> \param require_kpoint ...
474!> \param kp_range ...
475!> \param wkp ...
476!> \param require_local_state ...
477!> \param require_complex_state ...
478! **************************************************************************************************
479 SUBROUTINE qs_ot_check_channel_context(qs_ot_env, nspin, nkpoint, restricted, require_kpoint, &
480 kp_range, wkp, require_local_state, require_complex_state)
481 TYPE(qs_ot_type), DIMENSION(:), INTENT(IN) :: qs_ot_env
482 INTEGER, INTENT(IN) :: nspin
483 INTEGER, INTENT(IN), OPTIONAL :: nkpoint
484 LOGICAL, INTENT(IN), OPTIONAL :: restricted, require_kpoint
485 INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: kp_range
486 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: wkp
487 LOGICAL, INTENT(IN), OPTIONAL :: require_local_state, &
488 require_complex_state
489
490 INTEGER :: expected_local_kpoint, ikpoint, ispin, &
491 nkpoint_eff, nspin_eff, ot_channel
492 LOGICAL :: check_complex_state, &
493 check_kpoint_context, &
494 check_local_state, check_weights, &
495 context_ok, restricted_eff
496 REAL(kind=dp) :: weight_tol
497
498 nkpoint_eff = 1
499 IF (PRESENT(nkpoint)) nkpoint_eff = nkpoint
500 nspin_eff = nspin
501 restricted_eff = .false.
502 IF (PRESENT(restricted)) THEN
503 restricted_eff = restricted
504 IF (restricted_eff) nspin_eff = 1
505 END IF
506
507 check_kpoint_context = (nkpoint_eff > 1)
508 IF (PRESENT(require_kpoint)) check_kpoint_context = require_kpoint
509 check_weights = .false.
510 IF (PRESENT(wkp)) check_weights = ASSOCIATED(wkp)
511 check_local_state = .false.
512 IF (PRESENT(require_local_state)) check_local_state = require_local_state
513 check_complex_state = .false.
514 IF (PRESENT(require_complex_state)) check_complex_state = require_complex_state
515
516 context_ok = (SIZE(qs_ot_env) == qs_ot_number_of_channels(nspin, &
517 nkpoint=nkpoint_eff, &
518 restricted=restricted_eff))
519 cpassert(context_ok)
520 DO ikpoint = 1, nkpoint_eff
521 expected_local_kpoint = 0
522 IF (PRESENT(kp_range)) THEN
523 IF (ikpoint >= kp_range(1) .AND. ikpoint <= kp_range(2)) THEN
524 expected_local_kpoint = ikpoint - kp_range(1) + 1
525 END IF
526 END IF
527 DO ispin = 1, nspin_eff
528 ot_channel = qs_ot_channel_index(ispin, ikpoint, nspin_eff)
529 cpassert(qs_ot_env(ot_channel)%spin_index == ispin)
530 IF (check_kpoint_context) THEN
531 cpassert(qs_ot_env(ot_channel)%has_kpoint_context)
532 cpassert(qs_ot_env(ot_channel)%kpoint_index == ikpoint)
533 IF (PRESENT(kp_range)) THEN
534 context_ok = (qs_ot_env(ot_channel)%local_kpoint_index == expected_local_kpoint)
535 cpassert(context_ok)
536 END IF
537 IF (check_weights) THEN
538 weight_tol = 1000.0_dp*epsilon(1.0_dp)*max(1.0_dp, abs(wkp(ikpoint)))
539 context_ok = (abs(qs_ot_env(ot_channel)%kpoint_weight - wkp(ikpoint)) <= weight_tol)
540 cpassert(context_ok)
541 END IF
542 END IF
543 IF (check_local_state) THEN
544 IF (expected_local_kpoint > 0 .OR. .NOT. PRESENT(kp_range)) THEN
545 cpassert(qs_ot_env(ot_channel)%state_allocated)
546 IF (check_complex_state) THEN
547 cpassert(qs_ot_env(ot_channel)%has_complex_kpoint_state)
548 END IF
549 ELSE
550 cpassert(.NOT. qs_ot_env(ot_channel)%state_allocated)
551 END IF
552 END IF
553 END DO
554 END DO
555
556 END SUBROUTINE qs_ot_check_channel_context
557
558! **************************************************************************************************
559!> \brief init matrices, needs c0 and sc0 so that c0*sc0=1
560!> \param qs_ot_env ...
561! **************************************************************************************************
562 SUBROUTINE qs_ot_init(qs_ot_env)
563 TYPE(qs_ot_type) :: qs_ot_env
564
565 qs_ot_env%OT_energy(:) = 0.0_dp
566 qs_ot_env%OT_pos(:) = 0.0_dp
567 qs_ot_env%OT_grad(:) = 0.0_dp
568 qs_ot_env%line_search_count = 0
569
570 qs_ot_env%energy_only = .false.
571 qs_ot_env%initial_gradient_sync_pending = .false.
572 qs_ot_env%prepared_direction_pending = .false.
573 qs_ot_env%gnorm_old = 1.0_dp
574 qs_ot_env%diis_iter = 0
575 qs_ot_env%ds_min = qs_ot_env%settings%ds_min
576 qs_ot_env%os_valid = .false.
577
578 CALL dbcsr_set(qs_ot_env%matrix_gx, 0.0_dp)
579 IF (ASSOCIATED(qs_ot_env%matrix_gx_im)) THEN
580 CALL dbcsr_set(qs_ot_env%matrix_gx_im, 0.0_dp)
581 END IF
582 IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx)) THEN
583 CALL dbcsr_set(qs_ot_env%matrix_preconditioned_gx, 0.0_dp)
584 END IF
585 IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx_im)) THEN
586 CALL dbcsr_set(qs_ot_env%matrix_preconditioned_gx_im, 0.0_dp)
587 END IF
588 IF (ASSOCIATED(qs_ot_env%matrix_response_gx)) CALL dbcsr_set(qs_ot_env%matrix_response_gx, 0.0_dp)
589 IF (ASSOCIATED(qs_ot_env%matrix_response_gx_im)) THEN
590 CALL dbcsr_set(qs_ot_env%matrix_response_gx_im, 0.0_dp)
591 END IF
592 IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0)) CALL dbcsr_set(qs_ot_env%matrix_mermin_g0, 0.0_dp)
593 IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0_im)) THEN
594 CALL dbcsr_set(qs_ot_env%matrix_mermin_g0_im, 0.0_dp)
595 END IF
596 qs_ot_env%mermin_gradient_ref_valid = .false.
597
598 IF (qs_ot_env%use_dx) THEN
599 CALL dbcsr_set(qs_ot_env%matrix_dx, 0.0_dp)
600 END IF
601 IF (qs_ot_env%use_dx .AND. ASSOCIATED(qs_ot_env%matrix_dx_im)) THEN
602 CALL dbcsr_set(qs_ot_env%matrix_dx_im, 0.0_dp)
603 END IF
604
605 IF (qs_ot_env%use_gx_old) THEN
606 CALL dbcsr_set(qs_ot_env%matrix_gx_old, 0.0_dp)
607 END IF
608 IF (qs_ot_env%use_gx_old .AND. ASSOCIATED(qs_ot_env%matrix_gx_old_im)) THEN
609 CALL dbcsr_set(qs_ot_env%matrix_gx_old_im, 0.0_dp)
610 END IF
611
612 IF (qs_ot_env%settings%ot_method == "LBFG") THEN
613 qs_ot_env%lbfgs_rho = 0.0_dp
614 qs_ot_env%lbfgs_yy = 0.0_dp
615 qs_ot_env%lbfgs_sy_rotation = 0.0_dp
616 qs_ot_env%lbfgs_yy_rotation = 0.0_dp
617 END IF
618
619 IF (qs_ot_env%settings%do_rotation) THEN
620 CALL dbcsr_set(qs_ot_env%rot_mat_u, 0.0_dp)
621 CALL dbcsr_add_on_diag(qs_ot_env%rot_mat_u, 1.0_dp)
622 CALL dbcsr_set(qs_ot_env%rot_mat_x, 0.0_dp)
623 CALL dbcsr_set(qs_ot_env%rot_mat_dedu, 0.0_dp)
624 CALL dbcsr_set(qs_ot_env%rot_mat_chc, 0.0_dp)
625 CALL dbcsr_set(qs_ot_env%rot_mat_gx, 0.0_dp)
626 IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx)) THEN
627 CALL dbcsr_set(qs_ot_env%rot_mat_response_gx, 0.0_dp)
628 END IF
629 IF (ASSOCIATED(qs_ot_env%rot_mat_u_im)) CALL dbcsr_set(qs_ot_env%rot_mat_u_im, 0.0_dp)
630 IF (ASSOCIATED(qs_ot_env%rot_mat_x_im)) CALL dbcsr_set(qs_ot_env%rot_mat_x_im, 0.0_dp)
631 IF (ASSOCIATED(qs_ot_env%rot_mat_dedu_im)) CALL dbcsr_set(qs_ot_env%rot_mat_dedu_im, 0.0_dp)
632 IF (ASSOCIATED(qs_ot_env%rot_mat_chc_im)) CALL dbcsr_set(qs_ot_env%rot_mat_chc_im, 0.0_dp)
633 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_im)) CALL dbcsr_set(qs_ot_env%rot_mat_gx_im, 0.0_dp)
634 IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx_im)) THEN
635 CALL dbcsr_set(qs_ot_env%rot_mat_response_gx_im, 0.0_dp)
636 END IF
637 IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0)) THEN
638 CALL dbcsr_set(qs_ot_env%rot_mat_mermin_g0, 0.0_dp)
639 END IF
640 IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0_im)) THEN
641 CALL dbcsr_set(qs_ot_env%rot_mat_mermin_g0_im, 0.0_dp)
642 END IF
643 qs_ot_env%rotation_response_valid = .false.
644 qs_ot_env%response_candidate_pending = .false.
645 qs_ot_env%response_shadow_pending = .false.
646 qs_ot_env%response_candidate_directions = 0
647 qs_ot_env%response_candidate_good_samples = 0
648 qs_ot_env%response_candidate_cooldown = 0
649 qs_ot_env%response_shadow_good_samples = 0
650 qs_ot_env%response_model_curvature = 0.0_dp
651 qs_ot_env%response_shadow_curvature = 0.0_dp
652 qs_ot_env%response_hxc_direction_valid = .false.
653 qs_ot_env%response_reference_energy = 0.0_dp
654 qs_ot_env%response_reference_residual = 0.0_dp
655 qs_ot_env%response_predicted_slope = 0.0_dp
656 qs_ot_env%response_predicted_curvature = 0.0_dp
657 IF (qs_ot_env%use_dx) THEN
658 CALL dbcsr_set(qs_ot_env%rot_mat_dx, 0.0_dp)
659 IF (ASSOCIATED(qs_ot_env%rot_mat_dx_im)) CALL dbcsr_set(qs_ot_env%rot_mat_dx_im, 0.0_dp)
660 END IF
661 IF (qs_ot_env%use_gx_old) THEN
662 CALL dbcsr_set(qs_ot_env%rot_mat_gx_old, 0.0_dp)
663 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old_im)) CALL dbcsr_set(qs_ot_env%rot_mat_gx_old_im, 0.0_dp)
664 END IF
665 END IF
666 IF (qs_ot_env%settings%do_ener) THEN
667 qs_ot_env%ener_rayleigh(:) = 0.0_dp
668 qs_ot_env%ener_gx(:) = 0.0_dp
669 IF (ASSOCIATED(qs_ot_env%ener_preconditioned_gx)) THEN
670 qs_ot_env%ener_preconditioned_gx(:) = 0.0_dp
671 END IF
672 IF (ASSOCIATED(qs_ot_env%ener_response_gx)) qs_ot_env%ener_response_gx(:) = 0.0_dp
673 IF (ALLOCATED(qs_ot_env%ener_mermin_g0)) qs_ot_env%ener_mermin_g0(:) = 0.0_dp
674 IF (qs_ot_env%use_dx) THEN
675 qs_ot_env%ener_dx(:) = 0.0_dp
676 END IF
677 IF (qs_ot_env%use_gx_old) THEN
678 qs_ot_env%ener_gx_old(:) = 0.0_dp
679 END IF
680 END IF
681
682 END SUBROUTINE qs_ot_init
683
684! **************************************************************************************************
685!> \brief allocates the data in qs_ot_env, for a calculation with fm_struct_ref
686!> ortho_k allows for specifying an additional orthogonal subspace (i.e. c will
687!> be kept orthogonal provided c0 was, used in qs_ot_eigensolver)
688!> \param qs_ot_env ...
689!> \param matrix_s ...
690!> \param fm_struct_ref ...
691!> \param ortho_k ...
692!> \param energy_dimension number of auxiliary energy variables, defaults to the orbital count
693! **************************************************************************************************
694 SUBROUTINE qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k, energy_dimension)
695 TYPE(qs_ot_type) :: qs_ot_env
696 TYPE(dbcsr_type), POINTER :: matrix_s
697 TYPE(cp_fm_struct_type), POINTER :: fm_struct_ref
698 INTEGER, OPTIONAL :: ortho_k, energy_dimension
699
700 INTEGER :: i, k, m_diis, my_energy_dimension, &
701 my_ortho_k, n, ncoef, nhistory
702 TYPE(cp_blacs_env_type), POINTER :: context
703 TYPE(mp_para_env_type), POINTER :: para_env
704
705 CALL cite_reference(vandevondele2003)
706
707 cpassert(.NOT. qs_ot_env%state_allocated)
708 qs_ot_env%has_complex_kpoint_state = .false.
709 NULLIFY (qs_ot_env%preconditioner)
710 NULLIFY (qs_ot_env%matrix_psc0)
711 NULLIFY (qs_ot_env%matrix_psc0_im)
712 NULLIFY (qs_ot_env%para_env)
713 NULLIFY (qs_ot_env%blacs_env)
714
715 CALL cp_fm_struct_get(fm_struct_ref, nrow_global=n, ncol_global=k, &
716 para_env=para_env, context=context)
717
718 qs_ot_env%para_env => para_env
719 qs_ot_env%blacs_env => context
720 CALL para_env%retain()
721 CALL context%retain()
722
723 IF (PRESENT(ortho_k)) THEN
724 my_ortho_k = ortho_k
725 ELSE
726 my_ortho_k = k
727 END IF
728 my_energy_dimension = k
729 IF (PRESENT(energy_dimension)) my_energy_dimension = energy_dimension
730 IF (qs_ot_env%settings%do_ener) THEN
731 cpassert(my_energy_dimension > 0)
732 END IF
733
734 m_diis = qs_ot_env%settings%diis_m
735
736 qs_ot_env%use_gx_old = .false.
737 qs_ot_env%use_dx = .false.
738
739 SELECT CASE (qs_ot_env%settings%ot_method)
740 CASE ("SD")
741 ! nothing
742 CASE ("CG", "LBFG")
743 qs_ot_env%use_gx_old = .true.
744 qs_ot_env%use_dx = .true.
745 IF (qs_ot_env%settings%ot_method == "LBFG" .AND. m_diis < 1) cpabort("m_diis less than one")
746 CASE ("DIIS", "BROY")
747 IF (m_diis < 1) cpabort("m_diis less than one")
748 CASE DEFAULT
749 cpabort("Unknown option")
750 END SELECT
751
752 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
753 qs_ot_env%settings%ot_method == "BROY") THEN
754 ALLOCATE (qs_ot_env%ls_diis(m_diis + 1, m_diis + 1))
755 qs_ot_env%ls_diis = 0.0_dp
756 ALLOCATE (qs_ot_env%lss_diis(m_diis + 1, m_diis + 1))
757 ALLOCATE (qs_ot_env%c_diis(m_diis + 1))
758 ALLOCATE (qs_ot_env%c_broy(m_diis))
759 ALLOCATE (qs_ot_env%energy_h(m_diis))
760 ALLOCATE (qs_ot_env%ipivot(m_diis + 1))
761 END IF
762 IF (qs_ot_env%settings%ot_method == "LBFG") THEN
763 ALLOCATE (qs_ot_env%lbfgs_rho(m_diis), qs_ot_env%lbfgs_yy(m_diis), &
764 qs_ot_env%lbfgs_sy_rotation(m_diis), qs_ot_env%lbfgs_yy_rotation(m_diis))
765 qs_ot_env%lbfgs_rho = 0.0_dp
766 qs_ot_env%lbfgs_yy = 0.0_dp
767 qs_ot_env%lbfgs_sy_rotation = 0.0_dp
768 qs_ot_env%lbfgs_yy_rotation = 0.0_dp
769 END IF
770
771 ALLOCATE (qs_ot_env%evals(k))
772 ALLOCATE (qs_ot_env%dum(k))
773
774 NULLIFY (qs_ot_env%matrix_os)
775 NULLIFY (qs_ot_env%matrix_os_im)
776 NULLIFY (qs_ot_env%matrix_buf1_ortho)
777 NULLIFY (qs_ot_env%matrix_buf1_ortho_im)
778 NULLIFY (qs_ot_env%matrix_buf2_ortho)
779 NULLIFY (qs_ot_env%matrix_buf2_ortho_im)
780 NULLIFY (qs_ot_env%matrix_tmp_ortho)
781 NULLIFY (qs_ot_env%matrix_buf_nk)
782 NULLIFY (qs_ot_env%matrix_buf_nk_im)
783 NULLIFY (qs_ot_env%matrix_tmp_nk)
784 NULLIFY (qs_ot_env%matrix_p)
785 NULLIFY (qs_ot_env%matrix_p_im)
786 NULLIFY (qs_ot_env%matrix_r)
787 NULLIFY (qs_ot_env%matrix_r_im)
788 NULLIFY (qs_ot_env%matrix_sinp)
789 NULLIFY (qs_ot_env%matrix_sinp_im)
790 NULLIFY (qs_ot_env%matrix_cosp)
791 NULLIFY (qs_ot_env%matrix_cosp_im)
792 NULLIFY (qs_ot_env%matrix_sinp_b)
793 NULLIFY (qs_ot_env%matrix_cosp_b)
794 NULLIFY (qs_ot_env%matrix_buf1)
795 NULLIFY (qs_ot_env%matrix_buf1_im)
796 NULLIFY (qs_ot_env%matrix_buf2)
797 NULLIFY (qs_ot_env%matrix_buf2_im)
798 NULLIFY (qs_ot_env%matrix_buf3)
799 NULLIFY (qs_ot_env%matrix_buf3_im)
800 NULLIFY (qs_ot_env%matrix_buf4)
801 NULLIFY (qs_ot_env%matrix_buf4_im)
802 NULLIFY (qs_ot_env%matrix_c0)
803 NULLIFY (qs_ot_env%matrix_sc0)
804 NULLIFY (qs_ot_env%matrix_c0_im)
805 NULLIFY (qs_ot_env%matrix_sc0_im)
806 NULLIFY (qs_ot_env%matrix_x)
807 NULLIFY (qs_ot_env%matrix_sx)
808 NULLIFY (qs_ot_env%matrix_x_im)
809 NULLIFY (qs_ot_env%matrix_sx_im)
810 NULLIFY (qs_ot_env%matrix_gx)
811 NULLIFY (qs_ot_env%matrix_gx_im)
812 NULLIFY (qs_ot_env%matrix_preconditioned_gx)
813 NULLIFY (qs_ot_env%matrix_preconditioned_gx_im)
814 NULLIFY (qs_ot_env%matrix_response_gx)
815 NULLIFY (qs_ot_env%matrix_response_gx_im)
816 NULLIFY (qs_ot_env%matrix_mermin_g0)
817 NULLIFY (qs_ot_env%matrix_mermin_g0_im)
818 NULLIFY (qs_ot_env%matrix_ref_inv_sqrt)
819 NULLIFY (qs_ot_env%matrix_ref_inv_sqrt_im)
820 NULLIFY (qs_ot_env%fm_mermin_c0)
821 NULLIFY (qs_ot_env%fm_mermin_c0_im)
822 NULLIFY (qs_ot_env%fm_mermin_h0)
823 NULLIFY (qs_ot_env%fm_mermin_h0_im)
824 NULLIFY (qs_ot_env%fm_mermin_c_previous)
825 NULLIFY (qs_ot_env%fm_mermin_c_previous_im)
826 NULLIFY (qs_ot_env%fm_mermin_y_previous)
827 NULLIFY (qs_ot_env%fm_mermin_y_previous_im)
828 qs_ot_env%mermin_physical_ref_valid = .false.
829 qs_ot_env%mermin_physical_secant_valid = .false.
830 qs_ot_env%mermin_gradient_ref_valid = .false.
831 NULLIFY (qs_ot_env%matrix_gx_old)
832 NULLIFY (qs_ot_env%matrix_gx_old_im)
833 NULLIFY (qs_ot_env%matrix_dx)
834 NULLIFY (qs_ot_env%matrix_dx_im)
835 NULLIFY (qs_ot_env%buf1_k_k_nosym)
836 NULLIFY (qs_ot_env%buf2_k_k_nosym)
837 NULLIFY (qs_ot_env%buf3_k_k_nosym)
838 NULLIFY (qs_ot_env%buf4_k_k_nosym)
839 NULLIFY (qs_ot_env%buf1_k_k_sym)
840 NULLIFY (qs_ot_env%buf2_k_k_sym)
841 NULLIFY (qs_ot_env%buf3_k_k_sym)
842 NULLIFY (qs_ot_env%buf4_k_k_sym)
843 NULLIFY (qs_ot_env%buf1_n_k)
844 NULLIFY (qs_ot_env%buf1_n_k_dp)
845 NULLIFY (qs_ot_env%p_k_k_sym)
846
847 ! COMMON MATRICES
848 CALL dbcsr_init_p(qs_ot_env%matrix_c0)
849 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0, template=matrix_s, n=k, &
850 sym=dbcsr_type_no_symmetry)
851
852 CALL dbcsr_init_p(qs_ot_env%matrix_sc0)
853 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0, template=matrix_s, n=my_ortho_k, &
854 sym=dbcsr_type_no_symmetry)
855
856 CALL dbcsr_init_p(qs_ot_env%matrix_x)
857 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x, template=matrix_s, n=k, &
858 sym=dbcsr_type_no_symmetry)
859
860 CALL dbcsr_init_p(qs_ot_env%matrix_sx)
861 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx, template=matrix_s, n=k, &
862 sym=dbcsr_type_no_symmetry)
863
864 CALL dbcsr_init_p(qs_ot_env%matrix_gx)
865 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx, template=matrix_s, n=k, &
866 sym=dbcsr_type_no_symmetry)
867
868 IF (qs_ot_env%settings%occupation_preconditioner) THEN
869 CALL dbcsr_init_p(qs_ot_env%matrix_preconditioned_gx)
870 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_preconditioned_gx, &
871 template=matrix_s, n=k, &
872 sym=dbcsr_type_no_symmetry)
873 END IF
874
875 IF (qs_ot_env%use_dx) THEN
876 CALL dbcsr_init_p(qs_ot_env%matrix_dx)
877 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx, template=matrix_s, n=k, &
878 sym=dbcsr_type_no_symmetry)
879 END IF
880
881 IF (qs_ot_env%use_gx_old) THEN
882 CALL dbcsr_init_p(qs_ot_env%matrix_gx_old)
883 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_old, template=matrix_s, n=k, &
884 sym=dbcsr_type_no_symmetry)
885 END IF
886
887 SELECT CASE (qs_ot_env%settings%ot_algorithm)
888 CASE ("TOD")
889 CALL dbcsr_init_p(qs_ot_env%matrix_p)
890 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_p, template=matrix_s, m=k, n=k, &
891 sym=dbcsr_type_no_symmetry)
892
893 CALL dbcsr_init_p(qs_ot_env%matrix_r)
894 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_r, template=matrix_s, m=k, n=k, &
895 sym=dbcsr_type_no_symmetry)
896
897 CALL dbcsr_init_p(qs_ot_env%matrix_sinp)
898 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp, template=matrix_s, m=k, n=k, &
899 sym=dbcsr_type_no_symmetry)
900
901 CALL dbcsr_init_p(qs_ot_env%matrix_cosp)
902 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp, template=matrix_s, m=k, n=k, &
903 sym=dbcsr_type_no_symmetry)
904
905 CALL dbcsr_init_p(qs_ot_env%matrix_sinp_b)
906 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp_b, template=matrix_s, m=k, n=k, &
907 sym=dbcsr_type_no_symmetry)
908
909 CALL dbcsr_init_p(qs_ot_env%matrix_cosp_b)
910 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp_b, template=matrix_s, m=k, n=k, &
911 sym=dbcsr_type_no_symmetry)
912
913 CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
914 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
915 sym=dbcsr_type_no_symmetry)
916
917 CALL dbcsr_init_p(qs_ot_env%matrix_buf2)
918 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2, template=matrix_s, m=k, n=k, &
919 sym=dbcsr_type_no_symmetry)
920
921 CALL dbcsr_init_p(qs_ot_env%matrix_buf3)
922 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf3, template=matrix_s, m=k, n=k, &
923 sym=dbcsr_type_no_symmetry)
924
925 CALL dbcsr_init_p(qs_ot_env%matrix_buf4)
926 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf4, template=matrix_s, m=k, n=k, &
927 sym=dbcsr_type_no_symmetry)
928
929 CALL dbcsr_init_p(qs_ot_env%matrix_os)
930 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_os, template=matrix_s, m=my_ortho_k, n=my_ortho_k, &
931 sym=dbcsr_type_no_symmetry)
932
933 CALL dbcsr_init_p(qs_ot_env%matrix_buf1_ortho)
934 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1_ortho, template=matrix_s, m=my_ortho_k, n=k, &
935 sym=dbcsr_type_no_symmetry)
936
937 CALL dbcsr_init_p(qs_ot_env%matrix_buf2_ortho)
938 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2_ortho, template=matrix_s, m=my_ortho_k, n=k, &
939 sym=dbcsr_type_no_symmetry)
940
941 CASE ("REF")
942 CALL dbcsr_init_p(qs_ot_env%buf1_k_k_nosym)
943 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_nosym, template=matrix_s, m=k, n=k, &
944 sym=dbcsr_type_no_symmetry)
945
946 CALL dbcsr_init_p(qs_ot_env%buf2_k_k_nosym)
947 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_nosym, template=matrix_s, m=k, n=k, &
948 sym=dbcsr_type_no_symmetry)
949
950 CALL dbcsr_init_p(qs_ot_env%buf3_k_k_nosym)
951 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_k_k_nosym, template=matrix_s, m=k, n=k, &
952 sym=dbcsr_type_no_symmetry)
953
954 CALL dbcsr_init_p(qs_ot_env%buf4_k_k_nosym)
955 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_nosym, template=matrix_s, m=k, n=k, &
956 sym=dbcsr_type_no_symmetry)
957
958 ! It claims to be symmetric but to avoid dbcsr confusion nonsymmetric is kept
959 CALL dbcsr_init_p(qs_ot_env%buf1_k_k_sym)
960 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_sym, template=matrix_s, m=k, n=k, &
961 sym=dbcsr_type_no_symmetry)
962
963 CALL dbcsr_init_p(qs_ot_env%buf2_k_k_sym)
964 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_sym, template=matrix_s, m=k, n=k, &
965 sym=dbcsr_type_no_symmetry)
966
967 CALL dbcsr_init_p(qs_ot_env%buf3_k_k_sym)
968 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_k_k_sym, template=matrix_s, m=k, n=k, &
969 sym=dbcsr_type_no_symmetry)
970 !
971 CALL dbcsr_init_p(qs_ot_env%buf4_k_k_sym)
972 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_sym, template=matrix_s, m=k, n=k, &
973 sym=dbcsr_type_no_symmetry)
974 !
975 CALL dbcsr_init_p(qs_ot_env%p_k_k_sym)
976 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%p_k_k_sym, template=matrix_s, m=k, n=k, &
977 sym=dbcsr_type_no_symmetry)
978 !
979 CALL dbcsr_init_p(qs_ot_env%buf1_n_k)
980 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%buf1_n_k, template=matrix_s, n=k, &
981 sym=dbcsr_type_no_symmetry)
982 !
983 CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
984 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
985 sym=dbcsr_type_no_symmetry)
986
987 END SELECT
988
989 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
990 qs_ot_env%settings%ot_method == "BROY" .OR. &
991 qs_ot_env%settings%ot_method == "LBFG") THEN
992 NULLIFY (qs_ot_env%matrix_h_e)
993 NULLIFY (qs_ot_env%matrix_h_x)
994 NULLIFY (qs_ot_env%matrix_h_e_im)
995 NULLIFY (qs_ot_env%matrix_h_x_im)
996 ncoef = m_diis
997 IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = m_diis + 1
998 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_e, ncoef)
999 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_x, ncoef)
1000 DO i = 1, ncoef
1001 CALL dbcsr_init_p(qs_ot_env%matrix_h_x(i)%matrix)
1002 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_x(i)%matrix, template=matrix_s, n=k, &
1003 sym=dbcsr_type_no_symmetry)
1004
1005 CALL dbcsr_init_p(qs_ot_env%matrix_h_e(i)%matrix)
1006 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_e(i)%matrix, template=matrix_s, n=k, &
1007 sym=dbcsr_type_no_symmetry)
1008 END DO
1009 END IF
1010
1011 NULLIFY (qs_ot_env%rot_mat_u, qs_ot_env%rot_mat_u_im, &
1012 qs_ot_env%rot_mat_x, qs_ot_env%rot_mat_x_im, &
1013 qs_ot_env%rot_mat_h_e, qs_ot_env%rot_mat_h_x, &
1014 qs_ot_env%rot_mat_h_e_im, qs_ot_env%rot_mat_h_x_im, qs_ot_env%rot_mat_gx, &
1015 qs_ot_env%rot_mat_gx_im, qs_ot_env%rot_mat_response_gx, &
1016 qs_ot_env%rot_mat_response_gx_im, qs_ot_env%rot_mat_mermin_g0, &
1017 qs_ot_env%rot_mat_mermin_g0_im, qs_ot_env%rot_mat_gx_old, &
1018 qs_ot_env%rot_mat_gx_old_im, qs_ot_env%rot_mat_dx, qs_ot_env%rot_mat_dx_im, &
1019 qs_ot_env%rot_mat_evals, qs_ot_env%rot_mat_dedu, qs_ot_env%rot_mat_dedu_im, &
1020 qs_ot_env%rot_mat_chc, qs_ot_env%rot_mat_chc_im, &
1021 qs_ot_env%rot_mat_evec_re, qs_ot_env%rot_mat_evec_im)
1022
1023 IF (qs_ot_env%settings%do_rotation) THEN
1024 CALL dbcsr_init_p(qs_ot_env%rot_mat_u)
1025 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_u, template=matrix_s, m=k, n=k, &
1026 sym=dbcsr_type_no_symmetry)
1027
1028 CALL dbcsr_init_p(qs_ot_env%rot_mat_x)
1029 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_x, template=matrix_s, m=k, n=k, &
1030 sym=dbcsr_type_no_symmetry)
1031
1032 CALL dbcsr_init_p(qs_ot_env%rot_mat_dedu)
1033 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dedu, template=matrix_s, m=k, n=k, &
1034 sym=dbcsr_type_no_symmetry)
1035
1036 CALL dbcsr_init_p(qs_ot_env%rot_mat_chc)
1037 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_chc, template=matrix_s, m=k, n=k, &
1038 sym=dbcsr_type_no_symmetry)
1039
1040 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1041 qs_ot_env%settings%ot_method == "BROY" .OR. &
1042 qs_ot_env%settings%ot_method == "LBFG") THEN
1043 ncoef = m_diis
1044 IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = m_diis + 1
1045 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_e, ncoef)
1046 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_x, ncoef)
1047 DO i = 1, ncoef
1048 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_e(i)%matrix)
1049 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_e(i)%matrix, template=matrix_s, m=k, n=k, &
1050 sym=dbcsr_type_no_symmetry)
1051
1052 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_x(i)%matrix)
1053 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_x(i)%matrix, template=matrix_s, m=k, n=k, &
1054 sym=dbcsr_type_no_symmetry)
1055 END DO
1056 END IF
1057
1058 ALLOCATE (qs_ot_env%rot_mat_evals(k))
1059 CALL dbcsr_init_p(qs_ot_env%rot_mat_evec_re)
1060 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec_re, template=matrix_s, m=k, n=k, &
1061 sym=dbcsr_type_no_symmetry)
1062 CALL dbcsr_init_p(qs_ot_env%rot_mat_evec_im)
1063 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec_im, template=matrix_s, m=k, n=k, &
1064 sym=dbcsr_type_no_symmetry)
1065
1066 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx)
1067 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx, template=matrix_s, m=k, n=k, &
1068 sym=dbcsr_type_no_symmetry)
1069
1070 IF (qs_ot_env%settings%occupation_preconditioner) THEN
1071 CALL dbcsr_init_p(qs_ot_env%rot_mat_response_gx)
1072 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_response_gx, &
1073 template=matrix_s, m=k, n=k, &
1074 sym=dbcsr_type_no_symmetry)
1075 END IF
1076
1077 IF (qs_ot_env%use_gx_old) THEN
1078 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_old)
1079 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_old, template=matrix_s, m=k, n=k, &
1080 sym=dbcsr_type_no_symmetry)
1081 END IF
1082
1083 IF (qs_ot_env%use_dx) THEN
1084 CALL dbcsr_init_p(qs_ot_env%rot_mat_dx)
1085 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dx, template=matrix_s, m=k, n=k, &
1086 sym=dbcsr_type_no_symmetry)
1087 END IF
1088
1089 END IF
1090
1091 IF (qs_ot_env%settings%do_ener) THEN
1092 ncoef = my_energy_dimension
1093 ALLOCATE (qs_ot_env%ener_x(ncoef))
1094 ALLOCATE (qs_ot_env%ener_rayleigh(ncoef))
1095
1096 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1097 qs_ot_env%settings%ot_method == "BROY" .OR. &
1098 qs_ot_env%settings%ot_method == "LBFG") THEN
1099 nhistory = m_diis
1100 IF (qs_ot_env%settings%ot_method == "LBFG") nhistory = m_diis + 1
1101 ALLOCATE (qs_ot_env%ener_h_e(nhistory, ncoef))
1102 ALLOCATE (qs_ot_env%ener_h_x(nhistory, ncoef))
1103 qs_ot_env%ener_h_e = 0.0_dp
1104 qs_ot_env%ener_h_x = 0.0_dp
1105 END IF
1106
1107 ALLOCATE (qs_ot_env%ener_gx(ncoef))
1108 IF (qs_ot_env%settings%occupation_preconditioner) THEN
1109 ALLOCATE (qs_ot_env%ener_preconditioned_gx(ncoef))
1110 ALLOCATE (qs_ot_env%ener_response_gx(ncoef))
1111 END IF
1112
1113 IF (qs_ot_env%use_gx_old) THEN
1114 ALLOCATE (qs_ot_env%ener_gx_old(ncoef))
1115 END IF
1116
1117 IF (qs_ot_env%use_dx) THEN
1118 ALLOCATE (qs_ot_env%ener_dx(ncoef))
1119 qs_ot_env%ener_dx = 0.0_dp
1120 END IF
1121 END IF
1122
1123 qs_ot_env%state_allocated = .true.
1124
1125 END SUBROUTINE qs_ot_allocate
1126
1127! **************************************************************************************************
1128!> \brief ...
1129!> \param qs_ot_env ...
1130!> \param matrix_s ...
1131! **************************************************************************************************
1132 SUBROUTINE qs_ot_allocate_complex_state(qs_ot_env, matrix_s)
1133 TYPE(qs_ot_type) :: qs_ot_env
1134 TYPE(dbcsr_type), POINTER :: matrix_s
1135
1136 INTEGER :: i, ncoef, nmo, nmo_ortho
1137
1138 cpassert(qs_ot_env%state_allocated)
1139 cpassert(.NOT. qs_ot_env%has_complex_kpoint_state)
1140 cpassert(ASSOCIATED(matrix_s))
1141
1142 CALL dbcsr_get_info(qs_ot_env%matrix_c0, nfullcols_total=nmo)
1143 CALL dbcsr_get_info(qs_ot_env%matrix_sc0, nfullcols_total=nmo_ortho)
1144
1145 CALL dbcsr_init_p(qs_ot_env%matrix_c0_im)
1146 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0_im, template=matrix_s, n=nmo, &
1147 sym=dbcsr_type_no_symmetry)
1148 CALL dbcsr_init_p(qs_ot_env%matrix_sc0_im)
1149 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0_im, template=matrix_s, n=nmo_ortho, &
1150 sym=dbcsr_type_no_symmetry)
1151 CALL dbcsr_init_p(qs_ot_env%matrix_x_im)
1152 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x_im, template=matrix_s, n=nmo, &
1153 sym=dbcsr_type_no_symmetry)
1154 CALL dbcsr_init_p(qs_ot_env%matrix_sx_im)
1155 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx_im, template=matrix_s, n=nmo, &
1156 sym=dbcsr_type_no_symmetry)
1157 CALL dbcsr_init_p(qs_ot_env%matrix_gx_im)
1158 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_im, template=matrix_s, n=nmo, &
1159 sym=dbcsr_type_no_symmetry)
1160 IF (qs_ot_env%settings%occupation_preconditioner) THEN
1161 CALL dbcsr_init_p(qs_ot_env%matrix_preconditioned_gx_im)
1162 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_preconditioned_gx_im, &
1163 template=matrix_s, n=nmo, &
1164 sym=dbcsr_type_no_symmetry)
1165 IF (qs_ot_env%use_dx) THEN
1166 CALL dbcsr_init_p(qs_ot_env%matrix_response_gx)
1167 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_response_gx, &
1168 template=matrix_s, n=nmo, &
1169 sym=dbcsr_type_no_symmetry)
1170 CALL dbcsr_init_p(qs_ot_env%matrix_response_gx_im)
1171 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_response_gx_im, &
1172 template=matrix_s, n=nmo, &
1173 sym=dbcsr_type_no_symmetry)
1174 CALL dbcsr_init_p(qs_ot_env%matrix_mermin_g0)
1175 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_mermin_g0, &
1176 template=matrix_s, n=nmo, &
1177 sym=dbcsr_type_no_symmetry)
1178 CALL dbcsr_init_p(qs_ot_env%matrix_mermin_g0_im)
1179 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_mermin_g0_im, &
1180 template=matrix_s, n=nmo, &
1181 sym=dbcsr_type_no_symmetry)
1182 IF (qs_ot_env%settings%do_ener) THEN
1183 cpassert(ASSOCIATED(qs_ot_env%ener_x))
1184 ALLOCATE (qs_ot_env%ener_mermin_g0(SIZE(qs_ot_env%ener_x)))
1185 END IF
1186 END IF
1187 END IF
1188 SELECT CASE (qs_ot_env%settings%ot_algorithm)
1189 CASE ("TOD")
1190 cpassert(nmo_ortho == nmo)
1191 CALL allocate_complex_copy(qs_ot_env%matrix_p_im, qs_ot_env%matrix_p, "matrix_p_im")
1192 CALL allocate_complex_copy(qs_ot_env%matrix_r_im, qs_ot_env%matrix_r, "matrix_r_im")
1193 CALL allocate_complex_copy(qs_ot_env%matrix_sinp_im, qs_ot_env%matrix_sinp, "matrix_sinp_im")
1194 CALL allocate_complex_copy(qs_ot_env%matrix_cosp_im, qs_ot_env%matrix_cosp, "matrix_cosp_im")
1195 CALL allocate_complex_copy(qs_ot_env%matrix_buf1_im, qs_ot_env%matrix_buf1, "matrix_buf1_im")
1196 CALL allocate_complex_copy(qs_ot_env%matrix_buf2_im, qs_ot_env%matrix_buf2, "matrix_buf2_im")
1197 CALL allocate_complex_copy(qs_ot_env%matrix_buf3_im, qs_ot_env%matrix_buf3, "matrix_buf3_im")
1198 CALL allocate_complex_copy(qs_ot_env%matrix_buf4_im, qs_ot_env%matrix_buf4, "matrix_buf4_im")
1199 CALL allocate_complex_copy(qs_ot_env%matrix_os_im, qs_ot_env%matrix_os, "matrix_os_im")
1200 CALL allocate_complex_copy(qs_ot_env%matrix_buf1_ortho_im, qs_ot_env%matrix_buf1_ortho, &
1201 "matrix_buf1_ortho_im")
1202 CALL allocate_complex_copy(qs_ot_env%matrix_buf2_ortho_im, qs_ot_env%matrix_buf2_ortho, &
1203 "matrix_buf2_ortho_im")
1204 CALL allocate_complex_copy(qs_ot_env%matrix_tmp_ortho, qs_ot_env%matrix_buf1_ortho, &
1205 "matrix_tmp_ortho")
1206 CALL allocate_complex_copy(qs_ot_env%matrix_buf_nk, qs_ot_env%matrix_x, "matrix_buf_nk")
1207 CALL allocate_complex_copy(qs_ot_env%matrix_buf_nk_im, qs_ot_env%matrix_x, "matrix_buf_nk_im")
1208 CALL allocate_complex_copy(qs_ot_env%matrix_tmp_nk, qs_ot_env%matrix_x, "matrix_tmp_nk")
1209 CASE ("REF")
1210 CALL dbcsr_init_p(qs_ot_env%matrix_ref_inv_sqrt)
1211 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_ref_inv_sqrt, template=matrix_s, m=nmo, n=nmo, &
1212 sym=dbcsr_type_no_symmetry)
1213 CALL dbcsr_init_p(qs_ot_env%matrix_ref_inv_sqrt_im)
1214 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_ref_inv_sqrt_im, template=matrix_s, m=nmo, n=nmo, &
1215 sym=dbcsr_type_no_symmetry)
1216 CALL dbcsr_init_p(qs_ot_env%buf1_n_k_dp)
1217 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%buf1_n_k_dp, template=matrix_s, n=nmo, &
1218 sym=dbcsr_type_no_symmetry)
1219 CASE DEFAULT
1220 cpabort("Complex K-point OT state requires ALGORITHM STRICT or IRAC")
1221 END SELECT
1222 IF (qs_ot_env%use_dx) THEN
1223 CALL dbcsr_init_p(qs_ot_env%matrix_dx_im)
1224 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx_im, template=matrix_s, n=nmo, &
1225 sym=dbcsr_type_no_symmetry)
1226 END IF
1227 IF (qs_ot_env%use_gx_old) THEN
1228 CALL dbcsr_init_p(qs_ot_env%matrix_gx_old_im)
1229 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_old_im, template=matrix_s, n=nmo, &
1230 sym=dbcsr_type_no_symmetry)
1231 END IF
1232 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1233 qs_ot_env%settings%ot_method == "BROY" .OR. &
1234 qs_ot_env%settings%ot_method == "LBFG") THEN
1235 ncoef = qs_ot_env%settings%diis_m
1236 IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = ncoef + 1
1237 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_e_im, ncoef)
1238 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_x_im, ncoef)
1239 DO i = 1, ncoef
1240 CALL dbcsr_init_p(qs_ot_env%matrix_h_e_im(i)%matrix)
1241 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_e_im(i)%matrix, &
1242 template=matrix_s, n=nmo, &
1243 sym=dbcsr_type_no_symmetry)
1244 CALL dbcsr_init_p(qs_ot_env%matrix_h_x_im(i)%matrix)
1245 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_x_im(i)%matrix, &
1246 template=matrix_s, n=nmo, &
1247 sym=dbcsr_type_no_symmetry)
1248 END DO
1249 END IF
1250
1251 IF (qs_ot_env%settings%do_rotation) THEN
1252 CALL dbcsr_init_p(qs_ot_env%rot_mat_u_im)
1253 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_u_im, template=matrix_s, m=nmo, n=nmo, &
1254 sym=dbcsr_type_no_symmetry)
1255 CALL dbcsr_init_p(qs_ot_env%rot_mat_x_im)
1256 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_x_im, template=matrix_s, m=nmo, n=nmo, &
1257 sym=dbcsr_type_no_symmetry)
1258 CALL dbcsr_init_p(qs_ot_env%rot_mat_dedu_im)
1259 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dedu_im, template=matrix_s, m=nmo, n=nmo, &
1260 sym=dbcsr_type_no_symmetry)
1261 CALL dbcsr_init_p(qs_ot_env%rot_mat_chc_im)
1262 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_chc_im, template=matrix_s, m=nmo, n=nmo, &
1263 sym=dbcsr_type_no_symmetry)
1264 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_im)
1265 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_im, template=matrix_s, m=nmo, n=nmo, &
1266 sym=dbcsr_type_no_symmetry)
1267 IF (qs_ot_env%settings%occupation_preconditioner) THEN
1268 CALL dbcsr_init_p(qs_ot_env%rot_mat_response_gx_im)
1269 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_response_gx_im, &
1270 template=matrix_s, m=nmo, n=nmo, &
1271 sym=dbcsr_type_no_symmetry)
1272 IF (qs_ot_env%use_dx) THEN
1273 CALL dbcsr_init_p(qs_ot_env%rot_mat_mermin_g0)
1274 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_mermin_g0, &
1275 template=matrix_s, m=nmo, n=nmo, &
1276 sym=dbcsr_type_no_symmetry)
1277 CALL dbcsr_init_p(qs_ot_env%rot_mat_mermin_g0_im)
1278 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_mermin_g0_im, &
1279 template=matrix_s, m=nmo, n=nmo, &
1280 sym=dbcsr_type_no_symmetry)
1281 END IF
1282 END IF
1283 IF (qs_ot_env%use_dx) THEN
1284 CALL dbcsr_init_p(qs_ot_env%rot_mat_dx_im)
1285 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dx_im, template=matrix_s, m=nmo, n=nmo, &
1286 sym=dbcsr_type_no_symmetry)
1287 END IF
1288 IF (qs_ot_env%use_gx_old) THEN
1289 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_old_im)
1290 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_old_im, template=matrix_s, m=nmo, n=nmo, &
1291 sym=dbcsr_type_no_symmetry)
1292 END IF
1293 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1294 qs_ot_env%settings%ot_method == "BROY" .OR. &
1295 qs_ot_env%settings%ot_method == "LBFG") THEN
1296 ncoef = qs_ot_env%settings%diis_m
1297 IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = ncoef + 1
1298 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_e_im, ncoef)
1299 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_x_im, ncoef)
1300 DO i = 1, ncoef
1301 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_e_im(i)%matrix)
1302 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_e_im(i)%matrix, &
1303 template=matrix_s, m=nmo, n=nmo, &
1304 sym=dbcsr_type_no_symmetry)
1305 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_x_im(i)%matrix)
1306 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_x_im(i)%matrix, &
1307 template=matrix_s, m=nmo, n=nmo, &
1308 sym=dbcsr_type_no_symmetry)
1309 END DO
1310 END IF
1311 END IF
1312
1313 qs_ot_env%has_complex_kpoint_state = .true.
1314
1315 CONTAINS
1316
1317! **************************************************************************************************
1318!> \brief allocate a zeroed matrix with the distribution and sparsity of a real companion
1319!> \param matrix output matrix
1320!> \param template real companion matrix
1321!> \param name DBCSR matrix name
1322! **************************************************************************************************
1323 SUBROUTINE allocate_complex_copy(matrix, template, name)
1324 TYPE(dbcsr_type), POINTER :: matrix, template
1325 CHARACTER(LEN=*), INTENT(IN) :: name
1326
1327 CALL dbcsr_init_p(matrix)
1328 CALL dbcsr_copy(matrix, template, name=name)
1329 CALL dbcsr_set(matrix, 0.0_dp)
1330 END SUBROUTINE allocate_complex_copy
1331
1332 END SUBROUTINE qs_ot_allocate_complex_state
1333
1334! **************************************************************************************************
1335!> \brief deallocates data
1336!> \param qs_ot_env ...
1337! **************************************************************************************************
1338 SUBROUTINE qs_ot_destroy(qs_ot_env)
1339 TYPE(qs_ot_type) :: qs_ot_env
1340
1341 IF (.NOT. qs_ot_env%state_allocated) RETURN
1342
1343 CALL mp_para_env_release(qs_ot_env%para_env)
1344 CALL cp_blacs_env_release(qs_ot_env%blacs_env)
1345
1346 IF (ASSOCIATED(qs_ot_env%evals)) DEALLOCATE (qs_ot_env%evals)
1347 IF (ASSOCIATED(qs_ot_env%dum)) DEALLOCATE (qs_ot_env%dum)
1348
1349 IF (ASSOCIATED(qs_ot_env%matrix_os)) CALL dbcsr_release_p(qs_ot_env%matrix_os)
1350 IF (ASSOCIATED(qs_ot_env%matrix_os_im)) CALL dbcsr_release_p(qs_ot_env%matrix_os_im)
1351 IF (ASSOCIATED(qs_ot_env%matrix_p)) CALL dbcsr_release_p(qs_ot_env%matrix_p)
1352 IF (ASSOCIATED(qs_ot_env%matrix_p_im)) CALL dbcsr_release_p(qs_ot_env%matrix_p_im)
1353 IF (ASSOCIATED(qs_ot_env%matrix_cosp)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp)
1354 IF (ASSOCIATED(qs_ot_env%matrix_cosp_im)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp_im)
1355 IF (ASSOCIATED(qs_ot_env%matrix_sinp)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp)
1356 IF (ASSOCIATED(qs_ot_env%matrix_sinp_im)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp_im)
1357 IF (ASSOCIATED(qs_ot_env%matrix_r)) CALL dbcsr_release_p(qs_ot_env%matrix_r)
1358 IF (ASSOCIATED(qs_ot_env%matrix_r_im)) CALL dbcsr_release_p(qs_ot_env%matrix_r_im)
1359 IF (ASSOCIATED(qs_ot_env%matrix_cosp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp_b)
1360 IF (ASSOCIATED(qs_ot_env%matrix_sinp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp_b)
1361 IF (ASSOCIATED(qs_ot_env%matrix_buf1)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1)
1362 IF (ASSOCIATED(qs_ot_env%matrix_buf1_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_im)
1363 IF (ASSOCIATED(qs_ot_env%matrix_buf2)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2)
1364 IF (ASSOCIATED(qs_ot_env%matrix_buf2_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_im)
1365 IF (ASSOCIATED(qs_ot_env%matrix_buf3)) CALL dbcsr_release_p(qs_ot_env%matrix_buf3)
1366 IF (ASSOCIATED(qs_ot_env%matrix_buf3_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf3_im)
1367 IF (ASSOCIATED(qs_ot_env%matrix_buf4)) CALL dbcsr_release_p(qs_ot_env%matrix_buf4)
1368 IF (ASSOCIATED(qs_ot_env%matrix_buf4_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf4_im)
1369 IF (ASSOCIATED(qs_ot_env%matrix_buf1_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_ortho)
1370 IF (ASSOCIATED(qs_ot_env%matrix_buf1_ortho_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_ortho_im)
1371 IF (ASSOCIATED(qs_ot_env%matrix_buf2_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_ortho)
1372 IF (ASSOCIATED(qs_ot_env%matrix_buf2_ortho_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_ortho_im)
1373 IF (ASSOCIATED(qs_ot_env%matrix_tmp_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_tmp_ortho)
1374 IF (ASSOCIATED(qs_ot_env%matrix_buf_nk)) CALL dbcsr_release_p(qs_ot_env%matrix_buf_nk)
1375 IF (ASSOCIATED(qs_ot_env%matrix_buf_nk_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf_nk_im)
1376 IF (ASSOCIATED(qs_ot_env%matrix_tmp_nk)) CALL dbcsr_release_p(qs_ot_env%matrix_tmp_nk)
1377 IF (ASSOCIATED(qs_ot_env%matrix_c0)) CALL dbcsr_release_p(qs_ot_env%matrix_c0)
1378 IF (ASSOCIATED(qs_ot_env%matrix_sc0)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0)
1379 IF (ASSOCIATED(qs_ot_env%matrix_psc0)) CALL dbcsr_release_p(qs_ot_env%matrix_psc0)
1380 IF (ASSOCIATED(qs_ot_env%matrix_psc0_im)) CALL dbcsr_release_p(qs_ot_env%matrix_psc0_im)
1381 IF (ASSOCIATED(qs_ot_env%matrix_c0_im)) CALL dbcsr_release_p(qs_ot_env%matrix_c0_im)
1382 IF (ASSOCIATED(qs_ot_env%matrix_sc0_im)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0_im)
1383 IF (ASSOCIATED(qs_ot_env%matrix_x)) CALL dbcsr_release_p(qs_ot_env%matrix_x)
1384 IF (ASSOCIATED(qs_ot_env%matrix_sx)) CALL dbcsr_release_p(qs_ot_env%matrix_sx)
1385 IF (ASSOCIATED(qs_ot_env%matrix_x_im)) CALL dbcsr_release_p(qs_ot_env%matrix_x_im)
1386 IF (ASSOCIATED(qs_ot_env%matrix_sx_im)) CALL dbcsr_release_p(qs_ot_env%matrix_sx_im)
1387 IF (ASSOCIATED(qs_ot_env%matrix_gx)) CALL dbcsr_release_p(qs_ot_env%matrix_gx)
1388 IF (ASSOCIATED(qs_ot_env%matrix_gx_im)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_im)
1389 IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx)) THEN
1390 CALL dbcsr_release_p(qs_ot_env%matrix_preconditioned_gx)
1391 END IF
1392 IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx_im)) THEN
1393 CALL dbcsr_release_p(qs_ot_env%matrix_preconditioned_gx_im)
1394 END IF
1395 IF (ASSOCIATED(qs_ot_env%matrix_response_gx)) CALL dbcsr_release_p(qs_ot_env%matrix_response_gx)
1396 IF (ASSOCIATED(qs_ot_env%matrix_response_gx_im)) THEN
1397 CALL dbcsr_release_p(qs_ot_env%matrix_response_gx_im)
1398 END IF
1399 IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0)) CALL dbcsr_release_p(qs_ot_env%matrix_mermin_g0)
1400 IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0_im)) THEN
1401 CALL dbcsr_release_p(qs_ot_env%matrix_mermin_g0_im)
1402 END IF
1403 IF (ASSOCIATED(qs_ot_env%matrix_ref_inv_sqrt)) CALL dbcsr_release_p(qs_ot_env%matrix_ref_inv_sqrt)
1404 IF (ASSOCIATED(qs_ot_env%matrix_ref_inv_sqrt_im)) CALL dbcsr_release_p(qs_ot_env%matrix_ref_inv_sqrt_im)
1405 IF (ASSOCIATED(qs_ot_env%fm_mermin_c0)) THEN
1406 CALL cp_fm_release(qs_ot_env%fm_mermin_c0)
1407 DEALLOCATE (qs_ot_env%fm_mermin_c0)
1408 END IF
1409 IF (ASSOCIATED(qs_ot_env%fm_mermin_c0_im)) THEN
1410 CALL cp_fm_release(qs_ot_env%fm_mermin_c0_im)
1411 DEALLOCATE (qs_ot_env%fm_mermin_c0_im)
1412 END IF
1413 IF (ASSOCIATED(qs_ot_env%fm_mermin_h0)) THEN
1414 CALL cp_fm_release(qs_ot_env%fm_mermin_h0)
1415 DEALLOCATE (qs_ot_env%fm_mermin_h0)
1416 END IF
1417 IF (ASSOCIATED(qs_ot_env%fm_mermin_h0_im)) THEN
1418 CALL cp_fm_release(qs_ot_env%fm_mermin_h0_im)
1419 DEALLOCATE (qs_ot_env%fm_mermin_h0_im)
1420 END IF
1421 IF (ASSOCIATED(qs_ot_env%fm_mermin_c_previous)) THEN
1422 CALL cp_fm_release(qs_ot_env%fm_mermin_c_previous)
1423 DEALLOCATE (qs_ot_env%fm_mermin_c_previous)
1424 END IF
1425 IF (ASSOCIATED(qs_ot_env%fm_mermin_c_previous_im)) THEN
1426 CALL cp_fm_release(qs_ot_env%fm_mermin_c_previous_im)
1427 DEALLOCATE (qs_ot_env%fm_mermin_c_previous_im)
1428 END IF
1429 IF (ASSOCIATED(qs_ot_env%fm_mermin_y_previous)) THEN
1430 CALL cp_fm_release(qs_ot_env%fm_mermin_y_previous)
1431 DEALLOCATE (qs_ot_env%fm_mermin_y_previous)
1432 END IF
1433 IF (ASSOCIATED(qs_ot_env%fm_mermin_y_previous_im)) THEN
1434 CALL cp_fm_release(qs_ot_env%fm_mermin_y_previous_im)
1435 DEALLOCATE (qs_ot_env%fm_mermin_y_previous_im)
1436 END IF
1437 IF (ALLOCATED(qs_ot_env%mermin_occupation0)) DEALLOCATE (qs_ot_env%mermin_occupation0)
1438 IF (ALLOCATED(qs_ot_env%mermin_occupation_previous)) THEN
1439 DEALLOCATE (qs_ot_env%mermin_occupation_previous)
1440 END IF
1441 IF (ALLOCATED(qs_ot_env%ener_mermin_g0)) DEALLOCATE (qs_ot_env%ener_mermin_g0)
1442 qs_ot_env%mermin_physical_ref_valid = .false.
1443 qs_ot_env%mermin_physical_secant_valid = .false.
1444 qs_ot_env%mermin_gradient_ref_valid = .false.
1445 IF (ASSOCIATED(qs_ot_env%matrix_dx)) CALL dbcsr_release_p(qs_ot_env%matrix_dx)
1446 IF (ASSOCIATED(qs_ot_env%matrix_dx_im)) CALL dbcsr_release_p(qs_ot_env%matrix_dx_im)
1447 IF (ASSOCIATED(qs_ot_env%matrix_gx_old)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_old)
1448 IF (ASSOCIATED(qs_ot_env%matrix_gx_old_im)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_old_im)
1449 IF (ASSOCIATED(qs_ot_env%buf1_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_nosym)
1450 IF (ASSOCIATED(qs_ot_env%buf2_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_nosym)
1451 IF (ASSOCIATED(qs_ot_env%buf3_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_nosym)
1452 IF (ASSOCIATED(qs_ot_env%buf4_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_nosym)
1453 IF (ASSOCIATED(qs_ot_env%p_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%p_k_k_sym)
1454 IF (ASSOCIATED(qs_ot_env%buf1_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_sym)
1455 IF (ASSOCIATED(qs_ot_env%buf2_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_sym)
1456 IF (ASSOCIATED(qs_ot_env%buf3_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_sym)
1457 IF (ASSOCIATED(qs_ot_env%buf4_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_sym)
1458 IF (ASSOCIATED(qs_ot_env%buf1_n_k)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k)
1459 IF (ASSOCIATED(qs_ot_env%buf1_n_k_dp)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k_dp)
1460
1461 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1462 qs_ot_env%settings%ot_method == "BROY" .OR. &
1463 qs_ot_env%settings%ot_method == "LBFG") THEN
1464 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_x)
1465 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_e)
1466 IF (ASSOCIATED(qs_ot_env%matrix_h_x_im)) THEN
1467 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_x_im)
1468 END IF
1469 IF (ASSOCIATED(qs_ot_env%matrix_h_e_im)) THEN
1470 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_e_im)
1471 END IF
1472 END IF
1473 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1474 qs_ot_env%settings%ot_method == "BROY") THEN
1475 DEALLOCATE (qs_ot_env%ls_diis)
1476 DEALLOCATE (qs_ot_env%lss_diis)
1477 DEALLOCATE (qs_ot_env%c_diis)
1478 DEALLOCATE (qs_ot_env%c_broy)
1479 DEALLOCATE (qs_ot_env%energy_h)
1480 DEALLOCATE (qs_ot_env%ipivot)
1481 END IF
1482 IF (qs_ot_env%settings%ot_method == "LBFG") THEN
1483 DEALLOCATE (qs_ot_env%lbfgs_rho, qs_ot_env%lbfgs_yy, &
1484 qs_ot_env%lbfgs_sy_rotation, qs_ot_env%lbfgs_yy_rotation)
1485 END IF
1486
1487 IF (qs_ot_env%settings%do_rotation) THEN
1488
1489 IF (ASSOCIATED(qs_ot_env%rot_mat_u)) CALL dbcsr_release_p(qs_ot_env%rot_mat_u)
1490 IF (ASSOCIATED(qs_ot_env%rot_mat_u_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_u_im)
1491 IF (ASSOCIATED(qs_ot_env%rot_mat_x)) CALL dbcsr_release_p(qs_ot_env%rot_mat_x)
1492 IF (ASSOCIATED(qs_ot_env%rot_mat_x_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_x_im)
1493 IF (ASSOCIATED(qs_ot_env%rot_mat_dedu)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dedu)
1494 IF (ASSOCIATED(qs_ot_env%rot_mat_dedu_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dedu_im)
1495 IF (ASSOCIATED(qs_ot_env%rot_mat_chc)) CALL dbcsr_release_p(qs_ot_env%rot_mat_chc)
1496 IF (ASSOCIATED(qs_ot_env%rot_mat_chc_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_chc_im)
1497
1498 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1499 qs_ot_env%settings%ot_method == "BROY" .OR. &
1500 qs_ot_env%settings%ot_method == "LBFG") THEN
1501 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_x)
1502 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_e)
1503 IF (ASSOCIATED(qs_ot_env%rot_mat_h_x_im)) THEN
1504 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_x_im)
1505 END IF
1506 IF (ASSOCIATED(qs_ot_env%rot_mat_h_e_im)) THEN
1507 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_e_im)
1508 END IF
1509 END IF
1510
1511 IF (ASSOCIATED(qs_ot_env%rot_mat_evals)) DEALLOCATE (qs_ot_env%rot_mat_evals)
1512 IF (ASSOCIATED(qs_ot_env%rot_mat_evec_re)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec_re)
1513 IF (ASSOCIATED(qs_ot_env%rot_mat_evec_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec_im)
1514 IF (ASSOCIATED(qs_ot_env%rot_mat_gx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx)
1515 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_im)
1516 IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx)) THEN
1517 CALL dbcsr_release_p(qs_ot_env%rot_mat_response_gx)
1518 END IF
1519 IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx_im)) THEN
1520 CALL dbcsr_release_p(qs_ot_env%rot_mat_response_gx_im)
1521 END IF
1522 IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0)) THEN
1523 CALL dbcsr_release_p(qs_ot_env%rot_mat_mermin_g0)
1524 END IF
1525 IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0_im)) THEN
1526 CALL dbcsr_release_p(qs_ot_env%rot_mat_mermin_g0_im)
1527 END IF
1528 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_old)
1529 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_old_im)
1530 IF (ASSOCIATED(qs_ot_env%rot_mat_dx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dx)
1531 IF (ASSOCIATED(qs_ot_env%rot_mat_dx_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dx_im)
1532 END IF
1533
1534 IF (qs_ot_env%settings%do_ener) THEN
1535 IF (ASSOCIATED(qs_ot_env%ener_x)) DEALLOCATE (qs_ot_env%ener_x)
1536 IF (ASSOCIATED(qs_ot_env%ener_rayleigh)) DEALLOCATE (qs_ot_env%ener_rayleigh)
1537 IF (ASSOCIATED(qs_ot_env%ener_gx)) DEALLOCATE (qs_ot_env%ener_gx)
1538 IF (ASSOCIATED(qs_ot_env%ener_preconditioned_gx)) THEN
1539 DEALLOCATE (qs_ot_env%ener_preconditioned_gx)
1540 END IF
1541 IF (ASSOCIATED(qs_ot_env%ener_response_gx)) DEALLOCATE (qs_ot_env%ener_response_gx)
1542 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1543 qs_ot_env%settings%ot_method == "BROY" .OR. &
1544 qs_ot_env%settings%ot_method == "LBFG") THEN
1545 IF (ASSOCIATED(qs_ot_env%ener_h_x)) DEALLOCATE (qs_ot_env%ener_h_x)
1546 IF (ASSOCIATED(qs_ot_env%ener_h_e)) DEALLOCATE (qs_ot_env%ener_h_e)
1547 END IF
1548 IF (qs_ot_env%use_dx) THEN
1549 IF (ASSOCIATED(qs_ot_env%ener_dx)) DEALLOCATE (qs_ot_env%ener_dx)
1550 END IF
1551 IF (qs_ot_env%use_gx_old) THEN
1552 IF (ASSOCIATED(qs_ot_env%ener_gx_old)) DEALLOCATE (qs_ot_env%ener_gx_old)
1553 END IF
1554 END IF
1555
1556 qs_ot_env%state_allocated = .false.
1557 qs_ot_env%has_complex_kpoint_state = .false.
1558
1559 END SUBROUTINE qs_ot_destroy
1560
1561! **************************************************************************************************
1562!> \brief ...
1563!> \param settings ...
1564!> \param ot_section ...
1565!> \param output_unit ...
1566!> \param complex_kpoints whether defaults are for complex k-point OT
1567!> \param eigensolver whether OT minimizes a fixed-H orbital subspace for DIAGONALIZATION
1568! **************************************************************************************************
1569 SUBROUTINE ot_readwrite_input(settings, ot_section, output_unit, complex_kpoints, eigensolver)
1570 TYPE(qs_ot_settings_type) :: settings
1571 TYPE(section_vals_type), POINTER :: ot_section
1572 INTEGER, INTENT(IN) :: output_unit
1573 LOGICAL, INTENT(IN), OPTIONAL :: complex_kpoints, eigensolver
1574
1575 CHARACTER(len=*), PARAMETER :: routinen = 'ot_readwrite_input'
1576
1577 INTEGER :: handle, ls_method, ot_algorithm, &
1578 ot_method, ot_ortho_irac
1579 LOGICAL :: energy_gap_explicit, &
1580 use_complex_kpoints, use_eigensolver
1581
1582 CALL timeset(routinen, handle)
1583
1584 use_complex_kpoints = .false.
1585 IF (PRESENT(complex_kpoints)) use_complex_kpoints = complex_kpoints
1586 use_eigensolver = .false.
1587 IF (PRESENT(eigensolver)) use_eigensolver = eigensolver
1588
1589 ! choose algorithm
1590 CALL section_vals_val_get(ot_section, "ALGORITHM", i_val=ot_algorithm)
1591 SELECT CASE (ot_algorithm)
1592 CASE (ot_algo_taylor_or_diag)
1593 settings%ot_algorithm = "TOD"
1594 CASE (ot_algo_irac)
1595 CALL cite_reference(weber2008)
1596 settings%ot_algorithm = "REF"
1597 CASE DEFAULT
1598 cpabort("Value unknown")
1599 END SELECT
1600
1601 ! irac input
1602 CALL section_vals_val_get(ot_section, "IRAC_DEGREE", i_val=settings%irac_degree)
1603 IF (settings%irac_degree < 2 .OR. settings%irac_degree > 4) THEN
1604 cpabort("READ OT IRAC_DEGREE: Value unknown")
1605 END IF
1606 CALL section_vals_val_get(ot_section, "MAX_IRAC", i_val=settings%max_irac)
1607 IF (settings%max_irac < 1) THEN
1608 cpabort("READ OT MAX_IRAC: VALUE MUST BE GREATER THAN ZERO")
1609 END IF
1610 CALL section_vals_val_get(ot_section, "EPS_IRAC_FILTER_MATRIX", r_val=settings%eps_irac_filter_matrix)
1611 CALL section_vals_val_get(ot_section, "EPS_IRAC", r_val=settings%eps_irac)
1612 IF (settings%eps_irac < 0.0_dp) THEN
1613 cpabort("READ OT EPS_IRAC: VALUE MUST BE GREATER THAN ZERO")
1614 END IF
1615 CALL section_vals_val_get(ot_section, "EPS_IRAC_QUICK_EXIT", r_val=settings%eps_irac_quick_exit)
1616 IF (settings%eps_irac_quick_exit < 0.0_dp) THEN
1617 cpabort("READ OT EPS_IRAC_QUICK_EXIT: VALUE MUST BE GREATER THAN ZERO")
1618 END IF
1619
1620 CALL section_vals_val_get(ot_section, "EPS_IRAC_SWITCH", r_val=settings%eps_irac_switch)
1621 IF (settings%eps_irac_switch < 0.0_dp) THEN
1622 cpabort("READ OT EPS_IRAC_SWITCH: VALUE MUST BE GREATER THAN ZERO")
1623 END IF
1624
1625 CALL section_vals_val_get(ot_section, "ORTHO_IRAC", i_val=ot_ortho_irac)
1626 SELECT CASE (ot_ortho_irac)
1627 CASE (ot_chol_irac)
1628 settings%ortho_irac = "CHOL"
1629 CASE (ot_poly_irac)
1630 settings%ortho_irac = "POLY"
1631 CASE (ot_lwdn_irac)
1632 settings%ortho_irac = "LWDN"
1633 CASE DEFAULT
1634 cpabort("READ OT ORTHO_IRAC: Value unknown")
1635 END SELECT
1636
1637 CALL section_vals_val_get(ot_section, "ON_THE_FLY_LOC", l_val=settings%on_the_fly_loc)
1638
1639 CALL section_vals_val_get(ot_section, "MINIMIZER", i_val=ot_method)
1640 ! overwrite input if ot_state is set
1641 IF (settings%ot_state == 1) THEN
1642 ot_method = ot_mini_diis
1643 END IF
1644 ! compatibility
1645 SELECT CASE (ot_method)
1646 CASE (ot_mini_sd)
1647 settings%ot_method = "SD"
1648 CASE (ot_mini_cg)
1649 settings%ot_method = "CG"
1650 CASE (ot_mini_diis)
1651 settings%ot_method = "DIIS"
1652 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
1653 CASE (ot_mini_broyden)
1654 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
1655 CALL section_vals_val_get(ot_section, "BROYDEN_BETA", r_val=settings%broyden_beta)
1656 CALL section_vals_val_get(ot_section, "BROYDEN_GAMMA", r_val=settings%broyden_gamma)
1657 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA", r_val=settings%broyden_sigma)
1658 CALL section_vals_val_get(ot_section, "BROYDEN_ETA", r_val=settings%broyden_eta)
1659 CALL section_vals_val_get(ot_section, "BROYDEN_OMEGA", r_val=settings%broyden_omega)
1660 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_DECREASE", r_val=settings%broyden_sigma_decrease)
1661 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_MIN", r_val=settings%broyden_sigma_min)
1662 CALL section_vals_val_get(ot_section, "BROYDEN_FORGET_HISTORY", l_val=settings%broyden_forget_history)
1663 CALL section_vals_val_get(ot_section, "BROYDEN_ADAPTIVE_SIGMA", l_val=settings%broyden_adaptive_sigma)
1664 CALL section_vals_val_get(ot_section, "BROYDEN_ENABLE_FLIP", l_val=settings%broyden_enable_flip)
1665 settings%ot_method = "BROY"
1666 CASE (ot_mini_lbfgs)
1667 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
1668 CALL section_vals_val_get(ot_section, "LBFGS_CURVATURE_TOL", &
1669 r_val=settings%lbfgs_curvature_tol)
1670 CALL section_vals_val_get(ot_section, "LBFGS_DAMPING", &
1671 l_val=settings%lbfgs_damping)
1672 IF (settings%lbfgs_curvature_tol < 0.0_dp .OR. &
1673 settings%lbfgs_curvature_tol >= 1.0_dp) THEN
1674 cpabort("READ OT LBFGS_CURVATURE_TOL: Value must be in [0, 1)")
1675 END IF
1676 settings%ot_method = "LBFG"
1677 CASE DEFAULT
1678 cpabort("READ OTSCF MINIMIZER: Value unknown")
1679 END SELECT
1680 CALL section_vals_val_get(ot_section, "SAFER_DIIS", l_val=settings%safer_diis)
1681 CALL section_vals_val_get(ot_section, "LINESEARCH", i_val=ls_method)
1682 SELECT CASE (ls_method)
1683 CASE (ls_none)
1684 settings%line_search_method = "NONE"
1685 CASE (ls_2pnt)
1686 settings%line_search_method = "2PNT"
1687 CASE (ls_3pnt)
1688 settings%line_search_method = "3PNT"
1689 CASE (ls_adapt)
1690 settings%line_search_method = "ADPT"
1691 CASE (ls_gold)
1692 settings%line_search_method = "GOLD"
1693 CALL section_vals_val_get(ot_section, "GOLD_TARGET", r_val=settings%gold_target)
1694 CASE DEFAULT
1695 cpabort("READ OTSCF LS: Value unknown")
1696 END SELECT
1697
1698 CALL section_vals_val_get(ot_section, "PRECOND_SOLVER", i_val=settings%precond_solver_type)
1699 SELECT CASE (settings%precond_solver_type)
1700 CASE (ot_precond_solver_default)
1701 settings%precond_solver_name = "DEFAULT"
1702 CASE (ot_precond_solver_inv_chol)
1703 settings%precond_solver_name = "INVERSE_CHOLESKY"
1704 CASE (ot_precond_solver_direct)
1705 settings%precond_solver_name = "DIRECT"
1706 CASE (ot_precond_solver_update)
1707 settings%precond_solver_name = "INVERSE_UPDATE"
1708 CASE (ot_precond_solver_chebyshev)
1709 settings%precond_solver_name = "CHEBYSHEV"
1710 CASE DEFAULT
1711 cpabort("READ OTSCF SOLVER: Value unknown")
1712 END SELECT
1713 CALL section_vals_val_get(ot_section, "CHEBYSHEV_DEGREE", i_val=settings%chebyshev_degree)
1714 IF (settings%chebyshev_degree < 1 .OR. settings%chebyshev_degree > 100) THEN
1715 cpabort("READ OT CHEBYSHEV_DEGREE: Value must be between 1 and 100")
1716 END IF
1717
1718 CALL section_vals_val_get(ot_section, "MAX_SCF_DIIS", i_val=settings%max_scf_diis)
1719
1720 !If these values are negative we will set them "optimal" for a given precondtioner below
1721 CALL section_vals_val_get(ot_section, "STEPSIZE", r_val=settings%ds_min)
1722 CALL section_vals_val_get(ot_section, "ENERGY_GAP", r_val=settings%energy_gap, &
1723 explicit=energy_gap_explicit)
1724
1725 CALL section_vals_val_get(ot_section, "PRECONDITIONER", i_val=settings%preconditioner_type)
1726 SELECT CASE (settings%preconditioner_type)
1727 CASE (ot_precond_none)
1728 settings%preconditioner_name = "NONE"
1729 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1730 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1731 CASE (ot_precond_full_single)
1732 settings%preconditioner_name = "FULL_SINGLE"
1733 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1734 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1735 CASE (ot_precond_full_single_inverse)
1736 settings%preconditioner_name = "FULL_SINGLE_INVERSE"
1737 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.08_dp
1738 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1739 CASE (ot_precond_full_all)
1740 settings%preconditioner_name = "FULL_ALL"
1741 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1742 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1743 CASE (ot_precond_full_kinetic)
1744 settings%preconditioner_name = "FULL_KINETIC"
1745 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1746 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1747 CASE (ot_precond_s_inverse)
1748 settings%preconditioner_name = "FULL_S_INVERSE"
1749 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1750 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1751 CASE DEFAULT
1752 cpabort("READ OTSCF PRECONDITIONER: Value unknown")
1753 END SELECT
1754 IF (use_complex_kpoints .AND. &
1755 settings%preconditioner_type == ot_precond_full_single_inverse .AND. &
1756 .NOT. energy_gap_explicit) settings%energy_gap = 0.20_dp
1757 CALL section_vals_val_get(ot_section, "CHOLESKY", i_val=settings%cholesky_type)
1758 CALL section_vals_val_get(ot_section, "EPS_TAYLOR", r_val=settings%eps_taylor)
1759 CALL section_vals_val_get(ot_section, "MAX_TAYLOR", i_val=settings%max_taylor)
1760 CALL section_vals_val_get(ot_section, "ROTATION", l_val=settings%do_rotation)
1761 CALL section_vals_val_get(ot_section, "ENERGIES", l_val=settings%do_ener)
1762 CALL section_vals_val_get(ot_section, "OCCUPATION_PRECONDITIONER", &
1763 l_val=settings%occupation_preconditioner)
1764 CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY", l_val=settings%add_nondiag_energy)
1765 CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY_STRENGTH", &
1766 r_val=settings%nondiag_energy_strength)
1767 IF (settings%ot_method == "LBFG") THEN
1768 IF (settings%ot_algorithm /= "TOD" .AND. settings%ot_algorithm /= "REF") THEN
1769 cpabort("MINIMIZER LBFGS requires ALGORITHM STRICT or IRAC")
1770 END IF
1771 END IF
1772 IF (settings%do_ener .AND. .NOT. use_complex_kpoints .AND. .NOT. use_eigensolver) THEN
1773 cpabort("OT%ENERGIES is currently supported only by the complex K-point Mermin path.")
1774 END IF
1775 IF (use_eigensolver .AND. &
1776 (settings%do_rotation .OR. settings%do_ener .OR. &
1777 settings%occupation_preconditioner .OR. settings%add_nondiag_energy)) THEN
1778 CALL cp_warn(__location__, &
1779 "DIAGONALIZATION%OT ignores ROTATION, ENERGIES, "// &
1780 "OCCUPATION_PRECONDITIONER, and NONDIAG_ENERGY because occupations "// &
1781 "are assigned after eigenspace minimization.")
1782 settings%do_rotation = .false.
1783 settings%do_ener = .false.
1784 settings%occupation_preconditioner = .false.
1785 settings%add_nondiag_energy = .false.
1786 END IF
1787
1788 ! write OT output
1789
1790 IF (output_unit > 0) THEN
1791 WRITE (output_unit, '(/,A)') " ----------------------------------- OT ---------------------------------------"
1792 IF (settings%do_rotation) THEN
1793 WRITE (output_unit, '(A)') " Allowing for rotations "
1794 END IF
1795 IF (settings%do_ener) THEN
1796 WRITE (output_unit, '(A,L2)') " Optimizing orbital energies "
1797 END IF
1798 SELECT CASE (settings%OT_METHOD)
1799 CASE ("SD")
1800 WRITE (output_unit, '(A)') " Minimizer : SD : steepest descent"
1801 CASE ("CG")
1802 WRITE (output_unit, '(A)') " Minimizer : CG : conjugate gradient"
1803 CASE ("DIIS")
1804 WRITE (output_unit, '(A)') " Minimizer : DIIS : direct inversion"
1805 WRITE (output_unit, '(A)') " in the iterative subspace"
1806 WRITE (output_unit, '(A,I3,A)') " using ", settings%diis_m, " DIIS vectors"
1807 IF (settings%safer_diis) THEN
1808 WRITE (output_unit, '(A,I3,A)') " safer DIIS on"
1809 ELSE
1810 WRITE (output_unit, '(A,I3,A)') " safer DIIS off"
1811 END IF
1812 CASE ("BROY")
1813 WRITE (output_unit, '(A)') " Minimizer : BROYDEN : Broyden "
1814 WRITE (output_unit, '(A,F16.8)') " BETA : ", settings%broyden_beta
1815 WRITE (output_unit, '(A,F16.8)') " GAMMA : ", settings%broyden_gamma
1816 WRITE (output_unit, '(A,F16.8)') " SIGMA : ", settings%broyden_sigma
1817 WRITE (output_unit, '(A,I3,A)') " using : - ", &
1818 settings%diis_m, " BROYDEN vectors"
1819 CASE ("LBFG")
1820 WRITE (output_unit, '(A)') " Minimizer : LBFGS : limited-memory BFGS"
1821 WRITE (output_unit, '(A,I3,A)') " using : ", &
1822 settings%diis_m, " secant pairs"
1823 WRITE (output_unit, '(A,ES12.4)') " curvature tolerance : ", &
1824 settings%lbfgs_curvature_tol
1825 WRITE (output_unit, '(A,L7)') " damp weak curvature : ", &
1826 settings%lbfgs_damping
1827 CASE DEFAULT
1828 WRITE (output_unit, '(3A)') " Minimizer : ", settings%OT_METHOD, " : UNKNOWN"
1829 END SELECT
1830 SELECT CASE (settings%preconditioner_name)
1831 CASE ("FULL_SINGLE")
1832 WRITE (output_unit, '(A)') " Preconditioner : FULL_SINGLE : diagonalization based"
1833 CASE ("FULL_SINGLE_INVERSE")
1834 WRITE (output_unit, '(A,/,A)') " Preconditioner : FULL_SINGLE_INVERSE : inversion of ", &
1835 " H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T"
1836 CASE ("FULL_ALL")
1837 WRITE (output_unit, '(A)') " Preconditioner : FULL_ALL : diagonalization, state selective"
1838 CASE ("FULL_KINETIC")
1839 WRITE (output_unit, '(A)') " Preconditioner : FULL_KINETIC : inversion of T + eS"
1840 CASE ("FULL_S_INVERSE")
1841 WRITE (output_unit, '(A)') " Preconditioner : FULL_S_INVERSE : cholesky inversion of S"
1842 CASE ("SPARSE_DIAG")
1843 WRITE (output_unit, '(A)') &
1844 " Preconditioner : SPARSE_DIAG : diagonal atomic block diagonalization"
1845 CASE ("SPARSE_KINETIC")
1846 WRITE (output_unit, '(A)') " Preconditioner : SPARSE_KINETIC : sparse linear solver for T + eS"
1847 CASE ("NONE")
1848 WRITE (output_unit, '(A)') " Preconditioner : NONE"
1849 CASE DEFAULT
1850 WRITE (output_unit, '(3A)') " Preconditioner : ", settings%preconditioner_name, " : UNKNOWN"
1851 END SELECT
1852
1853 WRITE (output_unit, '(A)') " Precond_solver : "//trim(settings%precond_solver_name)
1854 IF (settings%precond_solver_type == ot_precond_solver_chebyshev) THEN
1855 WRITE (output_unit, '(A,I14)') " Chebyshev degree:", settings%chebyshev_degree
1856 END IF
1857
1858 IF (settings%OT_METHOD == "SD" .OR. settings%OT_METHOD == "CG" .OR. &
1859 settings%OT_METHOD == "LBFG") THEN
1860 SELECT CASE (settings%line_search_method)
1861 CASE ("2PNT")
1862 WRITE (output_unit, '(A)') " Line search : 2PNT : 2 energies, one gradient"
1863 CASE ("3PNT")
1864 WRITE (output_unit, '(A)') " Line search : 3PNT : 3 energies"
1865 CASE ("GOLD")
1866 WRITE (output_unit, '(A)') " Line search : GOLD : bracketing and golden section search"
1867 WRITE (output_unit, '(A,F14.8)') " target rel accuracy : ", settings%gold_target
1868 CASE ("NONE")
1869 WRITE (output_unit, '(A)') " Line search : NONE"
1870 CASE DEFAULT
1871 WRITE (output_unit, '(3A)') " Line search : ", settings%line_search_method, " : UNKNOWN"
1872 END SELECT
1873 END IF
1874 WRITE (output_unit, '(A,F14.8,T49,A,F14.8)') " stepsize :", settings%ds_min, &
1875 " energy_gap :", settings%energy_gap
1876 IF (settings%ot_algorithm == 'TOD') THEN
1877 WRITE (output_unit, '(A,E14.5,T49,A,I14)') " eps_taylor :", settings%eps_taylor, &
1878 " max_taylor :", settings%max_taylor
1879 END IF
1880 IF (settings%ot_algorithm == 'REF') THEN
1881 WRITE (output_unit, '(A,1X,A,T49,A,I14)') " ortho_irac :", settings%ortho_irac, &
1882 " irac_degree :", settings%irac_degree
1883 WRITE (output_unit, '(A,I14,T49,A,E14.5)') " max_irac :", settings%max_irac, &
1884 " eps_irac :", settings%eps_irac
1885 WRITE (output_unit, '(A,E14.5,T49,A,E10.3)') " eps_irac_switch:", settings%eps_irac_switch, &
1886 " eps_irac_quick_exit:", settings%eps_irac_quick_exit
1887 WRITE (output_unit, '(A,L2)') " on_the_fly_loc :", settings%on_the_fly_loc
1888 END IF
1889 WRITE (output_unit, '(A)') " ----------------------------------- OT ---------------------------------------"
1890 WRITE (unit=output_unit, &
1891 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
1892 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
1893 repeat("-", 78)
1894 END IF
1895
1896 CALL timestop(handle)
1897
1898 END SUBROUTINE ot_readwrite_input
1899
1900END MODULE qs_ot_types
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2003
integer, save, public vandevondele2003
Definition bibliography.F:36
bibliography::weber2008
integer, save, public weber2008
Definition bibliography.F:36
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:222
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:808
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_add_on_diag
subroutine, public dbcsr_add_on_diag(matrix, alpha)
Adds the given scalar to the diagonal of the matrix. Reserves any missing diagonal blocks.
Definition cp_dbcsr_contrib.F:331
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_row_template
subroutine, public cp_dbcsr_m_by_n_from_row_template(matrix, template, n, sym)
Utility function to create dbcsr matrix, m x n matrix (n arbitrary) with the same processor grid and ...
Definition cp_dbcsr_operations.F:935
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:892
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:539
input_constants::ls_adapt
integer, parameter, public ls_adapt
Definition input_constants.F:530
input_constants::ot_chol_irac
integer, parameter, public ot_chol_irac
Definition input_constants.F:529
input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:530
input_constants::ot_algo_irac
integer, parameter, public ot_algo_irac
Definition input_constants.F:528
input_constants::ot_algo_taylor_or_diag
integer, parameter, public ot_algo_taylor_or_diag
Definition input_constants.F:528
input_constants::ot_poly_irac
integer, parameter, public ot_poly_irac
Definition input_constants.F:529
input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:526
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:532
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:206
input_constants::ot_mini_diis
integer, parameter, public ot_mini_diis
Definition input_constants.F:526
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:539
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:532
input_constants::ot_precond_solver_inv_chol
integer, parameter, public ot_precond_solver_inv_chol
Definition input_constants.F:539
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:532
input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:530
input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:530
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:532
input_constants::ot_lwdn_irac
integer, parameter, public ot_lwdn_irac
Definition input_constants.F:529
input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:530
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:969
input_constants::ot_mini_lbfgs
integer, parameter, public ot_mini_lbfgs
Definition input_constants.F:526
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:532
input_constants::ot_mini_broyden
integer, parameter, public ot_mini_broyden
Definition input_constants.F:526
input_constants::ot_precond_solver_update
integer, parameter, public ot_precond_solver_update
Definition input_constants.F:539
input_constants::ot_mini_sd
integer, parameter, public ot_mini_sd
Definition input_constants.F:526
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:532
input_constants::ot_precond_solver_direct
integer, parameter, public ot_precond_solver_direct
Definition input_constants.F:539
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:2162
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:563
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:394
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:299
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:695
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:1133
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:481
qs_ot_types::ot_readwrite_input
subroutine, public ot_readwrite_input(settings, ot_section, output_unit, complex_kpoints, eigensolver)
...
Definition qs_ot_types.F:1570
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:367
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:346
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:443
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:457
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:419
qs_ot_types::qs_ot_destroy
subroutine, public qs_ot_destroy(qs_ot_env)
deallocates data
Definition qs_ot_types.F:1339
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:767
preconditioner_types::preconditioner_type
Definition preconditioner_types.F:44
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:77
qs_ot_types::qs_ot_type
Definition qs_ot_types.F:118