Line data Source code
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 : ! **************************************************************************************************
15 : MODULE qs_ot_types
16 : USE bibliography, ONLY: VandeVondele2003,&
17 : Weber2008,&
18 : cite_reference
19 : USE cp_blacs_env, ONLY: cp_blacs_env_release,&
20 : cp_blacs_env_type
21 : USE cp_dbcsr_api, ONLY: dbcsr_copy,&
22 : dbcsr_get_info,&
23 : dbcsr_init_p,&
24 : dbcsr_p_type,&
25 : dbcsr_release_p,&
26 : dbcsr_set,&
27 : dbcsr_type,&
28 : dbcsr_type_no_symmetry
29 : USE cp_dbcsr_contrib, ONLY: dbcsr_add_on_diag
30 : USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,&
31 : cp_dbcsr_m_by_n_from_template,&
32 : dbcsr_allocate_matrix_set,&
33 : dbcsr_deallocate_matrix_set
34 : USE cp_fm_struct, ONLY: cp_fm_struct_get,&
35 : cp_fm_struct_type
36 : USE cp_fm_types, ONLY: cp_fm_release,&
37 : cp_fm_type
38 : USE input_constants, ONLY: &
39 : cholesky_reduce, ls_2pnt, ls_3pnt, ls_adapt, ls_gold, ls_none, ot_algo_irac, &
40 : ot_algo_taylor_or_diag, ot_chol_irac, ot_lattice_fft_auto, ot_lattice_fft_off, &
41 : ot_lattice_fft_on, ot_low_rank_base_lattice_fft, ot_low_rank_base_overlap, ot_lwdn_irac, &
42 : ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_lbfgs, ot_mini_sd, ot_poly_irac, &
43 : ot_precond_fermi_low_rank, ot_precond_full_all, ot_precond_full_all_covariant, &
44 : ot_precond_full_kinetic, ot_precond_full_single, ot_precond_full_single_inverse, &
45 : ot_precond_none, ot_precond_s_inverse, ot_precond_solver_chebyshev, &
46 : ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
47 : ot_precond_solver_update
48 : USE input_section_types, ONLY: section_vals_type,&
49 : section_vals_val_get
50 : USE kinds, ONLY: dp
51 : USE message_passing, ONLY: mp_para_env_release,&
52 : mp_para_env_type
53 : USE preconditioner_types, ONLY: preconditioner_type
54 : #include "./base/base_uses.f90"
55 :
56 : IMPLICIT NONE
57 :
58 : PRIVATE
59 :
60 : PUBLIC :: qs_ot_type
61 : PUBLIC :: qs_ot_physical_secant_type
62 : PUBLIC :: qs_ot_settings_type
63 : PUBLIC :: qs_ot_destroy
64 : PUBLIC :: qs_ot_allocate
65 : PUBLIC :: qs_ot_allocate_complex_state
66 : PUBLIC :: qs_ot_channel_index
67 : PUBLIC :: qs_ot_check_channel_context
68 : PUBLIC :: qs_ot_init
69 : PUBLIC :: qs_ot_kpoint_preconditioner_solver_supported
70 : PUBLIC :: qs_ot_kpoint_preconditioner_scale
71 : PUBLIC :: qs_ot_kpoint_preconditioner_supported
72 : PUBLIC :: qs_ot_number_of_channels
73 : PUBLIC :: qs_ot_settings_init
74 : PUBLIC :: qs_ot_set_context
75 : PUBLIC :: ot_readwrite_input
76 :
77 : ! **************************************************************************************************
78 : !> \brief notice, this variable needs to be copyable, needed for spins as e.g. in qs_ot_scf
79 : ! **************************************************************************************************
80 : TYPE qs_ot_settings_type
81 : LOGICAL :: do_rotation = .FALSE., do_ener = .FALSE.
82 : LOGICAL :: ks = .FALSE.
83 : CHARACTER(LEN=4) :: ot_method = ""
84 : CHARACTER(LEN=3) :: ot_algorithm = ""
85 : CHARACTER(LEN=4) :: line_search_method = ""
86 : CHARACTER(LEN=20) :: preconditioner_name = ""
87 : INTEGER :: preconditioner_type = -1
88 : CHARACTER(LEN=20) :: low_rank_base_name = ""
89 : INTEGER :: low_rank_base = ot_low_rank_base_overlap
90 : CHARACTER(LEN=20) :: lattice_fft_name = ""
91 : INTEGER :: lattice_fft = ot_lattice_fft_off
92 : INTEGER :: lattice_fft_local_cells = 0
93 : INTEGER :: cholesky_type = -1
94 : INTEGER :: ot_state = 0
95 : CHARACTER(LEN=20) :: precond_solver_name = ""
96 : INTEGER :: precond_solver_type = -1
97 : INTEGER :: chebyshev_degree = 8
98 : INTEGER :: fermi_low_rank_max_rank = 48
99 : LOGICAL :: safer_diis = .FALSE.
100 : REAL(KIND=dp) :: ds_min = -1.0_dp
101 : REAL(KIND=dp) :: energy_gap = -1.0_dp
102 : INTEGER :: diis_m = -1
103 : REAL(KIND=dp) :: lbfgs_curvature_tol = 1.0E-4_dp
104 : LOGICAL :: lbfgs_damping = .TRUE.
105 : INTEGER :: max_scf_diis = 0
106 : REAL(KIND=dp) :: gold_target = -1.0_dp
107 : REAL(KIND=dp) :: eps_taylor = -1.0_dp ! minimum accuracy of Taylor expansion
108 : INTEGER :: max_taylor = -1 ! maximum order of Taylor expansion before switching to diagonalization
109 : INTEGER :: irac_degree = -1 ! used to control the refinement polynomial degree
110 : INTEGER :: max_irac = -1 ! maximum number of iteration for refinement
111 : REAL(KIND=dp) :: eps_irac = -1.0_dp ! target accuracy for refinement
112 : REAL(KIND=dp) :: eps_irac_quick_exit = -1.0_dp
113 : REAL(KIND=dp) :: eps_irac_filter_matrix = -1.0_dp
114 : REAL(KIND=dp) :: eps_irac_switch = -1.0_dp
115 : LOGICAL :: on_the_fly_loc = .FALSE.
116 : CHARACTER(LEN=4) :: ortho_irac = ""
117 : LOGICAL :: occupation_preconditioner = .FALSE., add_nondiag_energy = .FALSE.
118 : REAL(KIND=dp) :: nondiag_energy_strength = -1.0_dp
119 : REAL(KIND=dp) :: broyden_beta = -1.0_dp, broyden_gamma = -1.0_dp, broyden_sigma = -1.0_dp
120 : REAL(KIND=dp) :: broyden_eta = -1.0_dp, broyden_omega = -1.0_dp, broyden_sigma_decrease = -1.0_dp
121 : REAL(KIND=dp) :: broyden_sigma_min = -1.0_dp
122 : LOGICAL :: broyden_forget_history = .FALSE., broyden_adaptive_sigma = .FALSE.
123 : LOGICAL :: broyden_enable_flip = .FALSE.
124 : END TYPE qs_ot_settings_type
125 :
126 : ! **************************************************************************************************
127 : !> \brief bounded physical endpoint history for one spin density at one K point
128 : ! **************************************************************************************************
129 : TYPE qs_ot_physical_secant_type
130 : TYPE(cp_fm_type), POINTER :: c0 => NULL(), c0_im => NULL()
131 : TYPE(cp_fm_type), POINTER :: h0 => NULL(), h0_im => NULL()
132 : TYPE(cp_fm_type), POINTER :: c_previous => NULL(), c_previous_im => NULL()
133 : TYPE(cp_fm_type), POINTER :: y_previous => NULL(), y_previous_im => NULL()
134 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: occupation0, occupation_previous
135 : LOGICAL :: reference_valid = .FALSE., secant_valid = .FALSE.
136 : END TYPE qs_ot_physical_secant_type
137 :
138 : ! **************************************************************************************************
139 : TYPE qs_ot_type
140 : ! this sets the method to be used
141 : TYPE(qs_ot_settings_type) :: settings = qs_ot_settings_type()
142 : LOGICAL :: restricted = .FALSE.
143 : INTEGER :: spin_index = 0, kpoint_index = 0, local_kpoint_index = 0
144 : REAL(KIND=dp) :: kpoint_weight = 1.0_dp
145 : LOGICAL :: has_kpoint_context = .FALSE.
146 : LOGICAL :: state_allocated = .FALSE.
147 : LOGICAL :: has_complex_kpoint_state = .FALSE.
148 :
149 : ! first part of the variables, for occupied subspace invariant optimisation
150 :
151 : ! add a preconditioner matrix. should be symmetric and positive definite
152 : ! the type of this matrix might change in the future
153 : TYPE(preconditioner_type), POINTER :: preconditioner => NULL()
154 :
155 : ! these will/might change during iterations
156 :
157 : ! OT / TOD
158 : TYPE(dbcsr_type), POINTER :: matrix_p => NULL(), matrix_p_im => NULL()
159 : TYPE(dbcsr_type), POINTER :: matrix_r => NULL(), matrix_r_im => NULL()
160 : TYPE(dbcsr_type), POINTER :: matrix_sinp => NULL(), matrix_sinp_im => NULL()
161 : TYPE(dbcsr_type), POINTER :: matrix_cosp => NULL(), matrix_cosp_im => NULL()
162 : TYPE(dbcsr_type), POINTER :: matrix_sinp_b => NULL()
163 : TYPE(dbcsr_type), POINTER :: matrix_cosp_b => NULL()
164 : TYPE(dbcsr_type), POINTER :: matrix_buf1 => NULL(), matrix_buf1_im => NULL()
165 : TYPE(dbcsr_type), POINTER :: matrix_buf2 => NULL(), matrix_buf2_im => NULL()
166 : TYPE(dbcsr_type), POINTER :: matrix_buf3 => NULL(), matrix_buf3_im => NULL()
167 : TYPE(dbcsr_type), POINTER :: matrix_buf4 => NULL(), matrix_buf4_im => NULL()
168 : TYPE(dbcsr_type), POINTER :: matrix_os => NULL(), matrix_os_im => NULL()
169 : TYPE(dbcsr_type), POINTER :: matrix_buf1_ortho => NULL(), matrix_buf1_ortho_im => NULL()
170 : TYPE(dbcsr_type), POINTER :: matrix_buf2_ortho => NULL(), matrix_buf2_ortho_im => NULL()
171 : TYPE(dbcsr_type), POINTER :: matrix_tmp_ortho => NULL()
172 : TYPE(dbcsr_type), POINTER :: matrix_buf_nk => NULL(), matrix_buf_nk_im => NULL(), &
173 : matrix_tmp_nk => NULL()
174 :
175 : REAL(KIND=dp), DIMENSION(:), POINTER :: evals => NULL()
176 : REAL(KIND=dp), DIMENSION(:), POINTER :: dum => NULL()
177 :
178 : ! matrix os valid
179 : LOGICAL :: os_valid = .FALSE.
180 :
181 : ! for efficient/parallel writing to the blacs_matrix
182 : TYPE(mp_para_env_type), POINTER :: para_env => NULL()
183 : TYPE(cp_blacs_env_type), POINTER :: blacs_env => NULL()
184 :
185 : ! mo-like vectors
186 : TYPE(dbcsr_type), POINTER :: matrix_c0 => NULL(), matrix_sc0 => NULL(), matrix_psc0 => NULL()
187 : TYPE(dbcsr_type), POINTER :: matrix_c0_im => NULL(), matrix_sc0_im => NULL(), matrix_psc0_im => NULL()
188 :
189 : ! OT / IR
190 : TYPE(dbcsr_type), POINTER :: buf1_k_k_nosym => NULL(), buf2_k_k_nosym => NULL(), &
191 : buf3_k_k_nosym => NULL(), buf4_k_k_nosym => NULL(), &
192 : buf1_k_k_sym => NULL(), buf2_k_k_sym => NULL(), &
193 : buf3_k_k_sym => NULL(), buf4_k_k_sym => NULL(), &
194 : p_k_k_sym => NULL(), buf1_n_k => NULL(), buf1_n_k_dp => NULL()
195 :
196 : ! only here for the ease of programming. These will have to be supplied
197 : ! explicitly at all times
198 : TYPE(dbcsr_type), POINTER :: matrix_x => NULL(), matrix_sx => NULL(), matrix_gx => NULL()
199 : TYPE(dbcsr_type), POINTER :: matrix_x_im => NULL(), matrix_sx_im => NULL(), matrix_gx_im => NULL()
200 : TYPE(dbcsr_type), POINTER :: matrix_preconditioned_gx => NULL(), &
201 : matrix_preconditioned_gx_im => NULL()
202 : TYPE(dbcsr_type), POINTER :: matrix_response_gx => NULL(), matrix_response_gx_im => NULL()
203 : TYPE(dbcsr_type), POINTER :: matrix_mermin_g0 => NULL(), matrix_mermin_g0_im => NULL()
204 : TYPE(dbcsr_type), POINTER :: matrix_ref_inv_sqrt => NULL(), matrix_ref_inv_sqrt_im => NULL()
205 : ! ROKS shares one orbital channel between two physical spin-density histories.
206 : TYPE(qs_ot_physical_secant_type), DIMENSION(2) :: mermin_physical
207 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ener_mermin_g0
208 : LOGICAL :: mermin_gradient_ref_valid = .FALSE.
209 : TYPE(dbcsr_type), POINTER :: matrix_dx => NULL(), matrix_gx_old => NULL()
210 : TYPE(dbcsr_type), POINTER :: matrix_dx_im => NULL(), matrix_gx_old_im => NULL()
211 :
212 : LOGICAL :: use_gx_old = .FALSE., use_dx = .FALSE.
213 :
214 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h_e => NULL(), matrix_h_x => NULL()
215 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h_e_im => NULL(), matrix_h_x_im => NULL()
216 : REAL(KIND=dp), DIMENSION(:), POINTER :: lbfgs_rho => NULL(), lbfgs_yy => NULL()
217 : REAL(KIND=dp), DIMENSION(:), POINTER :: lbfgs_sy_rotation => NULL(), &
218 : lbfgs_yy_rotation => NULL()
219 :
220 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: ls_diis => NULL()
221 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: lss_diis => NULL()
222 : REAL(KIND=dp), DIMENSION(:), POINTER :: c_diis => NULL()
223 : REAL(KIND=dp), DIMENSION(:), POINTER :: c_broy => NULL()
224 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy_h => NULL()
225 : INTEGER, DIMENSION(:), POINTER :: ipivot => NULL()
226 :
227 : REAL(KIND=dp) :: ot_pos(53) = -1.0_dp, ot_energy(53) = -1.0_dp, ot_grad(53) = -1.0_dp ! HARD LIMIT FOR THE LS
228 : INTEGER :: line_search_left = -1, line_search_right = -1, line_search_mid = -1
229 : INTEGER :: line_search_count = -1
230 : LOGICAL :: line_search_might_be_done = .FALSE.
231 : REAL(KIND=dp) :: delta = -1.0_dp, gnorm = -1.0_dp, gnorm_old = -1.0_dp, etotal = -1.0_dp, gradient = -1.0_dp
232 : LOGICAL :: energy_only = .FALSE.
233 : INTEGER :: diis_iter = -1
234 : CHARACTER(LEN=8) :: OT_METHOD_FULL = ""
235 : INTEGER :: OT_count = -1
236 : REAL(KIND=dp) :: ds_min = -1.0_dp
237 : REAL(KIND=dp) :: broyden_adaptive_sigma = -1.0_dp
238 :
239 : LOGICAL :: do_taylor = .FALSE.
240 : INTEGER :: taylor_order = -1
241 : REAL(KIND=dp) :: largest_eval_upper_bound = -1.0_dp
242 :
243 : ! second part of the variables, if an explicit rotation is required as well
244 : TYPE(dbcsr_type), POINTER :: rot_mat_u => NULL() ! rotation matrix
245 : TYPE(dbcsr_type), POINTER :: rot_mat_u_im => NULL() ! imaginary part at complex k points
246 : TYPE(dbcsr_type), POINTER :: rot_mat_x => NULL() ! antisymmetric matrix that parametrises rot_matrix_u
247 : TYPE(dbcsr_type), POINTER :: rot_mat_x_im => NULL() ! symmetric imaginary generator component
248 : TYPE(dbcsr_type), POINTER :: rot_mat_dedu => NULL() ! derivative of the total energy wrt to u
249 : TYPE(dbcsr_type), POINTER :: rot_mat_dedu_im => NULL()
250 : TYPE(dbcsr_type), POINTER :: rot_mat_chc => NULL() ! for convencience, the matrix c^T H c
251 : TYPE(dbcsr_type), POINTER :: rot_mat_chc_im => NULL()
252 :
253 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_e => NULL()
254 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_x => NULL()
255 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_e_im => NULL()
256 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_x_im => NULL()
257 : TYPE(dbcsr_type), POINTER :: rot_mat_gx => NULL()
258 : TYPE(dbcsr_type), POINTER :: rot_mat_gx_im => NULL()
259 : TYPE(dbcsr_type), POINTER :: rot_mat_response_gx => NULL()
260 : TYPE(dbcsr_type), POINTER :: rot_mat_response_gx_im => NULL()
261 : TYPE(dbcsr_type), POINTER :: rot_mat_mermin_g0 => NULL()
262 : TYPE(dbcsr_type), POINTER :: rot_mat_mermin_g0_im => NULL()
263 : TYPE(dbcsr_type), POINTER :: rot_mat_gx_old => NULL()
264 : TYPE(dbcsr_type), POINTER :: rot_mat_gx_old_im => NULL()
265 : TYPE(dbcsr_type), POINTER :: rot_mat_dx => NULL()
266 : TYPE(dbcsr_type), POINTER :: rot_mat_dx_im => NULL()
267 :
268 : REAL(KIND=dp), DIMENSION(:), POINTER :: rot_mat_evals => NULL()
269 : TYPE(dbcsr_type), POINTER :: rot_mat_evec_re => NULL()
270 : TYPE(dbcsr_type), POINTER :: rot_mat_evec_im => NULL()
271 : LOGICAL :: rotation_response_valid = .FALSE.
272 : LOGICAL :: response_candidate_pending = .FALSE.
273 : LOGICAL :: response_shadow_pending = .FALSE.
274 : INTEGER :: response_candidate_directions = 0
275 : INTEGER :: response_candidate_good_samples = 0
276 : INTEGER :: response_candidate_cooldown = 0
277 : INTEGER :: response_shadow_good_samples = 0
278 : REAL(KIND=dp) :: response_model_curvature = 0.0_dp
279 : REAL(KIND=dp) :: response_shadow_curvature = 0.0_dp
280 : LOGICAL :: response_hxc_direction_valid = .FALSE.
281 : REAL(KIND=dp) :: response_reference_energy = 0.0_dp
282 : REAL(KIND=dp) :: response_reference_residual = 0.0_dp
283 : REAL(KIND=dp) :: response_predicted_slope = 0.0_dp
284 : REAL(KIND=dp) :: response_predicted_curvature = 0.0_dp
285 :
286 : ! third part of the variables, if we need to optimize orbital energies
287 : REAL(KIND=dp), POINTER, DIMENSION(:) :: ener_x => NULL()
288 : REAL(KIND=dp), POINTER, DIMENSION(:) :: ener_rayleigh => NULL()
289 : REAL(KIND=dp), POINTER, DIMENSION(:) :: ener_dx => NULL()
290 : REAL(KIND=dp), POINTER, DIMENSION(:) :: ener_gx => NULL()
291 : REAL(KIND=dp), POINTER, DIMENSION(:) :: ener_preconditioned_gx => NULL()
292 : REAL(KIND=dp), POINTER, DIMENSION(:) :: ener_response_gx => NULL()
293 : REAL(KIND=dp), POINTER, DIMENSION(:) :: ener_gx_old => NULL()
294 : REAL(KIND=dp), POINTER, DIMENSION(:, :) :: ener_h_e => NULL()
295 : REAL(KIND=dp), POINTER, DIMENSION(:, :) :: ener_h_x => NULL()
296 : END TYPE qs_ot_type
297 :
298 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ot_types'
299 :
300 : CONTAINS
301 :
302 : ! **************************************************************************************************
303 : !> \brief sets default values for the settings type
304 : !> \param settings ...
305 : !> \par History
306 : !> 10.2004 created [Joost VandeVondele]
307 : ! **************************************************************************************************
308 17447 : SUBROUTINE qs_ot_settings_init(settings)
309 : TYPE(qs_ot_settings_type) :: settings
310 :
311 17447 : settings%ot_method = "CG"
312 17447 : settings%ot_algorithm = "TOD"
313 17447 : settings%diis_m = 7
314 17447 : settings%lbfgs_curvature_tol = 1.0E-4_dp
315 17447 : settings%lbfgs_damping = .TRUE.
316 17447 : settings%preconditioner_name = "FULL_KINETIC"
317 17447 : settings%preconditioner_type = ot_precond_full_kinetic
318 17447 : settings%low_rank_base_name = "OVERLAP_INVERSE"
319 17447 : settings%low_rank_base = ot_low_rank_base_overlap
320 17447 : settings%lattice_fft_name = "OFF"
321 17447 : settings%lattice_fft = ot_lattice_fft_off
322 17447 : settings%lattice_fft_local_cells = 0
323 17447 : settings%cholesky_type = cholesky_reduce
324 17447 : settings%precond_solver_name = "CHOLESKY_INVERSE"
325 17447 : settings%precond_solver_type = ot_precond_solver_inv_chol
326 17447 : settings%chebyshev_degree = 8
327 17447 : settings%fermi_low_rank_max_rank = 48
328 17447 : settings%line_search_method = "2PNT"
329 17447 : settings%ds_min = 0.15_dp
330 17447 : settings%safer_diis = .TRUE.
331 17447 : settings%energy_gap = 0.2_dp
332 17447 : settings%eps_taylor = 1.0E-16_dp
333 17447 : settings%max_taylor = 4
334 17447 : settings%gold_target = 0.01_dp
335 17447 : settings%do_rotation = .FALSE.
336 17447 : settings%do_ener = .FALSE.
337 17447 : settings%irac_degree = 4
338 17447 : settings%max_irac = 50
339 17447 : settings%max_scf_diis = 0
340 17447 : settings%eps_irac = 1.0E-10_dp
341 17447 : settings%eps_irac_quick_exit = 1.0E-5_dp
342 17447 : settings%eps_irac_switch = 1.0E-2_dp
343 17447 : settings%eps_irac_filter_matrix = 0.0_dp
344 17447 : settings%on_the_fly_loc = .FALSE.
345 17447 : settings%ortho_irac = "CHOL"
346 17447 : settings%ks = .TRUE.
347 17447 : settings%occupation_preconditioner = .FALSE.
348 17447 : settings%add_nondiag_energy = .FALSE.
349 17447 : settings%nondiag_energy_strength = 0.0_dp
350 :
351 17447 : END SUBROUTINE qs_ot_settings_init
352 :
353 : ! **************************************************************************************************
354 : !> \brief label an OT environment by spin and optional irreducible k-point context
355 : !> \param qs_ot_env ...
356 : !> \param spin_index ...
357 : !> \param kpoint_index ...
358 : !> \param local_kpoint_index ...
359 : !> \param kpoint_weight ...
360 : ! **************************************************************************************************
361 18542 : SUBROUTINE qs_ot_set_context(qs_ot_env, spin_index, kpoint_index, local_kpoint_index, kpoint_weight)
362 : TYPE(qs_ot_type) :: qs_ot_env
363 : INTEGER, INTENT(IN), OPTIONAL :: spin_index, kpoint_index, &
364 : local_kpoint_index
365 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: kpoint_weight
366 :
367 18542 : IF (PRESENT(spin_index)) qs_ot_env%spin_index = spin_index
368 18542 : IF (PRESENT(kpoint_index)) qs_ot_env%kpoint_index = kpoint_index
369 18542 : IF (PRESENT(local_kpoint_index)) qs_ot_env%local_kpoint_index = local_kpoint_index
370 18542 : IF (PRESENT(kpoint_weight)) qs_ot_env%kpoint_weight = kpoint_weight
371 18542 : qs_ot_env%has_kpoint_context = PRESENT(kpoint_index) .OR. PRESENT(local_kpoint_index)
372 :
373 18542 : END SUBROUTINE qs_ot_set_context
374 :
375 : ! **************************************************************************************************
376 : !> \brief number of OT optimization channels for spin and k-point resolved state
377 : !> \param nspin ...
378 : !> \param nkpoint ...
379 : !> \param restricted ...
380 : !> \return ...
381 : ! **************************************************************************************************
382 18290 : INTEGER FUNCTION qs_ot_number_of_channels(nspin, nkpoint, restricted)
383 : INTEGER, INTENT(IN) :: nspin
384 : INTEGER, INTENT(IN), OPTIONAL :: nkpoint
385 : LOGICAL, INTENT(IN), OPTIONAL :: restricted
386 :
387 : INTEGER :: nkpoint_eff, nspin_eff
388 :
389 18290 : nspin_eff = nspin
390 18290 : IF (PRESENT(restricted)) THEN
391 18290 : IF (restricted) nspin_eff = 1
392 : END IF
393 18290 : nkpoint_eff = 1
394 18290 : IF (PRESENT(nkpoint)) nkpoint_eff = nkpoint
395 :
396 18290 : CPASSERT(nspin_eff >= 1)
397 18290 : CPASSERT(nkpoint_eff >= 1)
398 18290 : qs_ot_number_of_channels = nspin_eff*nkpoint_eff
399 :
400 18290 : END FUNCTION qs_ot_number_of_channels
401 :
402 : ! **************************************************************************************************
403 : !> \brief Return whether a preconditioner is implemented for complex k-point OT.
404 : !> \param preconditioner_type selected OT preconditioner
405 : !> \param use_real_wfn whether the k-point channel stores a real wavefunction
406 : !> \return ...
407 : ! **************************************************************************************************
408 362 : PURE ELEMENTAL FUNCTION qs_ot_kpoint_preconditioner_supported(preconditioner_type, use_real_wfn) &
409 : RESULT(supported)
410 : INTEGER, INTENT(IN) :: preconditioner_type
411 : LOGICAL, INTENT(IN) :: use_real_wfn
412 : LOGICAL :: supported
413 :
414 362 : supported = .FALSE.
415 362 : IF (.NOT. use_real_wfn) THEN
416 : supported = preconditioner_type == ot_precond_none .OR. &
417 : preconditioner_type == ot_precond_fermi_low_rank .OR. &
418 : preconditioner_type == ot_precond_full_all .OR. &
419 : preconditioner_type == ot_precond_full_single .OR. &
420 : preconditioner_type == ot_precond_full_all_covariant .OR. &
421 : preconditioner_type == ot_precond_full_single_inverse .OR. &
422 : preconditioner_type == ot_precond_full_kinetic .OR. &
423 360 : preconditioner_type == ot_precond_s_inverse
424 : END IF
425 :
426 362 : END FUNCTION qs_ot_kpoint_preconditioner_supported
427 :
428 : ! **************************************************************************************************
429 : !> \brief Return whether a solver is implemented for a complex k-point OT preconditioner.
430 : !> \param preconditioner_type selected OT preconditioner
431 : !> \param solver_type selected preconditioner solver
432 : !> \param use_real_wfn whether the k-point channel stores a real wavefunction
433 : !> \return ...
434 : ! **************************************************************************************************
435 190 : PURE ELEMENTAL FUNCTION qs_ot_kpoint_preconditioner_solver_supported( &
436 : preconditioner_type, solver_type, use_real_wfn) RESULT(supported)
437 : INTEGER, INTENT(IN) :: preconditioner_type, solver_type
438 : LOGICAL, INTENT(IN) :: use_real_wfn
439 : LOGICAL :: supported
440 :
441 190 : supported = qs_ot_kpoint_preconditioner_supported(preconditioner_type, use_real_wfn)
442 190 : IF (.NOT. supported) RETURN
443 : IF (preconditioner_type == ot_precond_fermi_low_rank .OR. &
444 : preconditioner_type == ot_precond_full_all .OR. &
445 190 : preconditioner_type == ot_precond_full_all_covariant .OR. &
446 : preconditioner_type == ot_precond_full_single) THEN
447 102 : supported = solver_type == ot_precond_solver_default
448 : ELSE IF (preconditioner_type == ot_precond_full_single_inverse .OR. &
449 : preconditioner_type == ot_precond_full_kinetic .OR. &
450 : preconditioner_type == ot_precond_s_inverse) THEN
451 : supported = solver_type == ot_precond_solver_default .OR. &
452 80 : solver_type == ot_precond_solver_inv_chol
453 : END IF
454 :
455 : END FUNCTION qs_ot_kpoint_preconditioner_solver_supported
456 :
457 : ! **************************************************************************************************
458 : !> \brief Scale an inverse k-point Hessian block consistently with its irreducible weight.
459 : !> \param kpoint_weight positive irreducible k-point weight
460 : !> \return ...
461 : ! **************************************************************************************************
462 4703 : PURE ELEMENTAL REAL(KIND=dp) FUNCTION qs_ot_kpoint_preconditioner_scale(kpoint_weight)
463 : REAL(KIND=dp), INTENT(IN) :: kpoint_weight
464 :
465 4703 : qs_ot_kpoint_preconditioner_scale = 1.0_dp/kpoint_weight
466 :
467 4703 : END FUNCTION qs_ot_kpoint_preconditioner_scale
468 :
469 : ! **************************************************************************************************
470 : !> \brief flat OT channel index for a spin/k-point pair
471 : !> \param ispin ...
472 : !> \param ikpoint ...
473 : !> \param nspin ...
474 : !> \return ...
475 : ! **************************************************************************************************
476 52940 : INTEGER FUNCTION qs_ot_channel_index(ispin, ikpoint, nspin)
477 : INTEGER, INTENT(IN) :: ispin, ikpoint, nspin
478 :
479 52940 : CPASSERT(ispin >= 1)
480 52940 : CPASSERT(ikpoint >= 1)
481 52940 : CPASSERT(nspin >= 1)
482 52940 : CPASSERT(ispin <= nspin)
483 52940 : qs_ot_channel_index = (ikpoint - 1)*nspin + ispin
484 :
485 52940 : END FUNCTION qs_ot_channel_index
486 :
487 : ! **************************************************************************************************
488 : !> \brief validate the flat OT channel identity for spin and optional irreducible k-points
489 : !> \param qs_ot_env ...
490 : !> \param nspin ...
491 : !> \param nkpoint ...
492 : !> \param restricted ...
493 : !> \param require_kpoint ...
494 : !> \param kp_range ...
495 : !> \param wkp ...
496 : !> \param require_local_state ...
497 : !> \param require_complex_state ...
498 : ! **************************************************************************************************
499 10557 : SUBROUTINE qs_ot_check_channel_context(qs_ot_env, nspin, nkpoint, restricted, require_kpoint, &
500 : kp_range, wkp, require_local_state, require_complex_state)
501 : TYPE(qs_ot_type), DIMENSION(:), INTENT(IN) :: qs_ot_env
502 : INTEGER, INTENT(IN) :: nspin
503 : INTEGER, INTENT(IN), OPTIONAL :: nkpoint
504 : LOGICAL, INTENT(IN), OPTIONAL :: restricted, require_kpoint
505 : INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: kp_range
506 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: wkp
507 : LOGICAL, INTENT(IN), OPTIONAL :: require_local_state, &
508 : require_complex_state
509 :
510 : INTEGER :: expected_local_kpoint, ikpoint, ispin, &
511 : nkpoint_eff, nspin_eff, ot_channel
512 : LOGICAL :: check_complex_state, &
513 : check_kpoint_context, &
514 : check_local_state, check_weights, &
515 : context_ok, restricted_eff
516 : REAL(KIND=dp) :: weight_tol
517 :
518 10557 : nkpoint_eff = 1
519 10557 : IF (PRESENT(nkpoint)) nkpoint_eff = nkpoint
520 10557 : nspin_eff = nspin
521 10557 : restricted_eff = .FALSE.
522 10557 : IF (PRESENT(restricted)) THEN
523 10557 : restricted_eff = restricted
524 10557 : IF (restricted_eff) nspin_eff = 1
525 : END IF
526 :
527 10557 : check_kpoint_context = (nkpoint_eff > 1)
528 10557 : IF (PRESENT(require_kpoint)) check_kpoint_context = require_kpoint
529 10557 : check_weights = .FALSE.
530 10557 : IF (PRESENT(wkp)) check_weights = ASSOCIATED(wkp)
531 10557 : check_local_state = .FALSE.
532 10557 : IF (PRESENT(require_local_state)) check_local_state = require_local_state
533 10557 : check_complex_state = .FALSE.
534 10557 : IF (PRESENT(require_complex_state)) check_complex_state = require_complex_state
535 :
536 : context_ok = (SIZE(qs_ot_env) == qs_ot_number_of_channels(nspin, &
537 : nkpoint=nkpoint_eff, &
538 10557 : restricted=restricted_eff))
539 10557 : CPASSERT(context_ok)
540 24066 : DO ikpoint = 1, nkpoint_eff
541 13509 : expected_local_kpoint = 0
542 13509 : IF (PRESENT(kp_range)) THEN
543 13509 : IF (ikpoint >= kp_range(1) .AND. ikpoint <= kp_range(2)) THEN
544 4471 : expected_local_kpoint = ikpoint - kp_range(1) + 1
545 : END IF
546 : END IF
547 39576 : DO ispin = 1, nspin_eff
548 15510 : ot_channel = qs_ot_channel_index(ispin, ikpoint, nspin_eff)
549 15510 : CPASSERT(qs_ot_env(ot_channel)%spin_index == ispin)
550 15510 : IF (check_kpoint_context) THEN
551 6410 : CPASSERT(qs_ot_env(ot_channel)%has_kpoint_context)
552 6410 : CPASSERT(qs_ot_env(ot_channel)%kpoint_index == ikpoint)
553 6410 : IF (PRESENT(kp_range)) THEN
554 6410 : context_ok = (qs_ot_env(ot_channel)%local_kpoint_index == expected_local_kpoint)
555 6410 : CPASSERT(context_ok)
556 : END IF
557 6410 : IF (check_weights) THEN
558 6068 : weight_tol = 1000.0_dp*EPSILON(1.0_dp)*MAX(1.0_dp, ABS(wkp(ikpoint)))
559 6068 : context_ok = (ABS(qs_ot_env(ot_channel)%kpoint_weight - wkp(ikpoint)) <= weight_tol)
560 6068 : CPASSERT(context_ok)
561 : END IF
562 : END IF
563 29019 : IF (check_local_state) THEN
564 6068 : IF (expected_local_kpoint > 0 .OR. .NOT. PRESENT(kp_range)) THEN
565 4558 : CPASSERT(qs_ot_env(ot_channel)%state_allocated)
566 4558 : IF (check_complex_state) THEN
567 4558 : CPASSERT(qs_ot_env(ot_channel)%has_complex_kpoint_state)
568 : END IF
569 : ELSE
570 1510 : CPASSERT(.NOT. qs_ot_env(ot_channel)%state_allocated)
571 : END IF
572 : END IF
573 : END DO
574 : END DO
575 :
576 10557 : END SUBROUTINE qs_ot_check_channel_context
577 :
578 : ! **************************************************************************************************
579 : !> \brief init matrices, needs c0 and sc0 so that c0*sc0=1
580 : !> \param qs_ot_env ...
581 : ! **************************************************************************************************
582 10218 : SUBROUTINE qs_ot_init(qs_ot_env)
583 : TYPE(qs_ot_type) :: qs_ot_env
584 :
585 551772 : qs_ot_env%OT_energy(:) = 0.0_dp
586 551772 : qs_ot_env%OT_pos(:) = 0.0_dp
587 551772 : qs_ot_env%OT_grad(:) = 0.0_dp
588 10218 : qs_ot_env%line_search_count = 0
589 :
590 10218 : qs_ot_env%energy_only = .FALSE.
591 10218 : qs_ot_env%gnorm_old = 1.0_dp
592 10218 : qs_ot_env%diis_iter = 0
593 10218 : qs_ot_env%ds_min = qs_ot_env%settings%ds_min
594 10218 : qs_ot_env%os_valid = .FALSE.
595 :
596 10218 : CALL dbcsr_set(qs_ot_env%matrix_gx, 0.0_dp)
597 10218 : IF (ASSOCIATED(qs_ot_env%matrix_gx_im)) THEN
598 446 : CALL dbcsr_set(qs_ot_env%matrix_gx_im, 0.0_dp)
599 : END IF
600 10218 : IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx)) THEN
601 116 : CALL dbcsr_set(qs_ot_env%matrix_preconditioned_gx, 0.0_dp)
602 : END IF
603 10218 : IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx_im)) THEN
604 116 : CALL dbcsr_set(qs_ot_env%matrix_preconditioned_gx_im, 0.0_dp)
605 : END IF
606 10218 : IF (ASSOCIATED(qs_ot_env%matrix_response_gx)) CALL dbcsr_set(qs_ot_env%matrix_response_gx, 0.0_dp)
607 10218 : IF (ASSOCIATED(qs_ot_env%matrix_response_gx_im)) THEN
608 68 : CALL dbcsr_set(qs_ot_env%matrix_response_gx_im, 0.0_dp)
609 : END IF
610 10218 : IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0)) CALL dbcsr_set(qs_ot_env%matrix_mermin_g0, 0.0_dp)
611 10218 : IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0_im)) THEN
612 68 : CALL dbcsr_set(qs_ot_env%matrix_mermin_g0_im, 0.0_dp)
613 : END IF
614 10218 : qs_ot_env%mermin_gradient_ref_valid = .FALSE.
615 :
616 10218 : IF (qs_ot_env%use_dx) THEN
617 4342 : CALL dbcsr_set(qs_ot_env%matrix_dx, 0.0_dp)
618 : END IF
619 10218 : IF (qs_ot_env%use_dx .AND. ASSOCIATED(qs_ot_env%matrix_dx_im)) THEN
620 311 : CALL dbcsr_set(qs_ot_env%matrix_dx_im, 0.0_dp)
621 : END IF
622 :
623 10218 : IF (qs_ot_env%use_gx_old) THEN
624 4342 : CALL dbcsr_set(qs_ot_env%matrix_gx_old, 0.0_dp)
625 : END IF
626 10218 : IF (qs_ot_env%use_gx_old .AND. ASSOCIATED(qs_ot_env%matrix_gx_old_im)) THEN
627 311 : CALL dbcsr_set(qs_ot_env%matrix_gx_old_im, 0.0_dp)
628 : END IF
629 :
630 10218 : IF (qs_ot_env%settings%ot_method == "LBFG") THEN
631 1172 : qs_ot_env%lbfgs_rho = 0.0_dp
632 1172 : qs_ot_env%lbfgs_yy = 0.0_dp
633 1172 : qs_ot_env%lbfgs_sy_rotation = 0.0_dp
634 1172 : qs_ot_env%lbfgs_yy_rotation = 0.0_dp
635 : END IF
636 :
637 10218 : IF (qs_ot_env%settings%do_rotation) THEN
638 407 : CALL dbcsr_set(qs_ot_env%rot_mat_u, 0.0_dp)
639 407 : CALL dbcsr_add_on_diag(qs_ot_env%rot_mat_u, 1.0_dp)
640 407 : CALL dbcsr_set(qs_ot_env%rot_mat_x, 0.0_dp)
641 407 : CALL dbcsr_set(qs_ot_env%rot_mat_dedu, 0.0_dp)
642 407 : CALL dbcsr_set(qs_ot_env%rot_mat_chc, 0.0_dp)
643 407 : CALL dbcsr_set(qs_ot_env%rot_mat_gx, 0.0_dp)
644 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx)) THEN
645 116 : CALL dbcsr_set(qs_ot_env%rot_mat_response_gx, 0.0_dp)
646 : END IF
647 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_u_im)) CALL dbcsr_set(qs_ot_env%rot_mat_u_im, 0.0_dp)
648 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_x_im)) CALL dbcsr_set(qs_ot_env%rot_mat_x_im, 0.0_dp)
649 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_dedu_im)) CALL dbcsr_set(qs_ot_env%rot_mat_dedu_im, 0.0_dp)
650 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_chc_im)) CALL dbcsr_set(qs_ot_env%rot_mat_chc_im, 0.0_dp)
651 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_gx_im)) CALL dbcsr_set(qs_ot_env%rot_mat_gx_im, 0.0_dp)
652 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx_im)) THEN
653 116 : CALL dbcsr_set(qs_ot_env%rot_mat_response_gx_im, 0.0_dp)
654 : END IF
655 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0)) THEN
656 68 : CALL dbcsr_set(qs_ot_env%rot_mat_mermin_g0, 0.0_dp)
657 : END IF
658 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0_im)) THEN
659 68 : CALL dbcsr_set(qs_ot_env%rot_mat_mermin_g0_im, 0.0_dp)
660 : END IF
661 407 : qs_ot_env%rotation_response_valid = .FALSE.
662 407 : qs_ot_env%response_candidate_pending = .FALSE.
663 407 : qs_ot_env%response_shadow_pending = .FALSE.
664 407 : qs_ot_env%response_candidate_directions = 0
665 407 : qs_ot_env%response_candidate_good_samples = 0
666 407 : qs_ot_env%response_candidate_cooldown = 0
667 407 : qs_ot_env%response_shadow_good_samples = 0
668 407 : qs_ot_env%response_model_curvature = 0.0_dp
669 407 : qs_ot_env%response_shadow_curvature = 0.0_dp
670 407 : qs_ot_env%response_hxc_direction_valid = .FALSE.
671 407 : qs_ot_env%response_reference_energy = 0.0_dp
672 407 : qs_ot_env%response_reference_residual = 0.0_dp
673 407 : qs_ot_env%response_predicted_slope = 0.0_dp
674 407 : qs_ot_env%response_predicted_curvature = 0.0_dp
675 407 : IF (qs_ot_env%use_dx) THEN
676 321 : CALL dbcsr_set(qs_ot_env%rot_mat_dx, 0.0_dp)
677 321 : IF (ASSOCIATED(qs_ot_env%rot_mat_dx_im)) CALL dbcsr_set(qs_ot_env%rot_mat_dx_im, 0.0_dp)
678 : END IF
679 407 : IF (qs_ot_env%use_gx_old) THEN
680 321 : CALL dbcsr_set(qs_ot_env%rot_mat_gx_old, 0.0_dp)
681 321 : IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old_im)) CALL dbcsr_set(qs_ot_env%rot_mat_gx_old_im, 0.0_dp)
682 : END IF
683 : END IF
684 10218 : IF (qs_ot_env%settings%do_ener) THEN
685 986 : qs_ot_env%ener_rayleigh(:) = 0.0_dp
686 986 : qs_ot_env%ener_gx(:) = 0.0_dp
687 120 : IF (ASSOCIATED(qs_ot_env%ener_preconditioned_gx)) THEN
688 894 : qs_ot_env%ener_preconditioned_gx(:) = 0.0_dp
689 : END IF
690 898 : IF (ASSOCIATED(qs_ot_env%ener_response_gx)) qs_ot_env%ener_response_gx(:) = 0.0_dp
691 562 : IF (ALLOCATED(qs_ot_env%ener_mermin_g0)) qs_ot_env%ener_mermin_g0(:) = 0.0_dp
692 120 : IF (qs_ot_env%use_dx) THEN
693 602 : qs_ot_env%ener_dx(:) = 0.0_dp
694 : END IF
695 120 : IF (qs_ot_env%use_gx_old) THEN
696 602 : qs_ot_env%ener_gx_old(:) = 0.0_dp
697 : END IF
698 : END IF
699 :
700 10218 : END SUBROUTINE qs_ot_init
701 :
702 : ! **************************************************************************************************
703 : !> \brief allocates the data in qs_ot_env, for a calculation with fm_struct_ref
704 : !> ortho_k allows for specifying an additional orthogonal subspace (i.e. c will
705 : !> be kept orthogonal provided c0 was, used in qs_ot_eigensolver)
706 : !> \param qs_ot_env ...
707 : !> \param matrix_s ...
708 : !> \param fm_struct_ref ...
709 : !> \param ortho_k ...
710 : !> \param energy_dimension number of auxiliary energy variables, defaults to the orbital count
711 : ! **************************************************************************************************
712 10218 : SUBROUTINE qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k, energy_dimension)
713 : TYPE(qs_ot_type) :: qs_ot_env
714 : TYPE(dbcsr_type), POINTER :: matrix_s
715 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_ref
716 : INTEGER, OPTIONAL :: ortho_k, energy_dimension
717 :
718 : INTEGER :: i, k, m_diis, my_energy_dimension, &
719 : my_ortho_k, n, ncoef, nhistory
720 : TYPE(cp_blacs_env_type), POINTER :: context
721 : TYPE(mp_para_env_type), POINTER :: para_env
722 :
723 10218 : CALL cite_reference(VandeVondele2003)
724 :
725 10218 : CPASSERT(.NOT. qs_ot_env%state_allocated)
726 10218 : qs_ot_env%has_complex_kpoint_state = .FALSE.
727 10218 : NULLIFY (qs_ot_env%preconditioner)
728 10218 : NULLIFY (qs_ot_env%matrix_psc0)
729 10218 : NULLIFY (qs_ot_env%matrix_psc0_im)
730 10218 : NULLIFY (qs_ot_env%para_env)
731 10218 : NULLIFY (qs_ot_env%blacs_env)
732 :
733 : CALL cp_fm_struct_get(fm_struct_ref, nrow_global=n, ncol_global=k, &
734 10218 : para_env=para_env, context=context)
735 :
736 10218 : qs_ot_env%para_env => para_env
737 10218 : qs_ot_env%blacs_env => context
738 10218 : CALL para_env%retain()
739 10218 : CALL context%retain()
740 :
741 10218 : IF (PRESENT(ortho_k)) THEN
742 672 : my_ortho_k = ortho_k
743 : ELSE
744 9546 : my_ortho_k = k
745 : END IF
746 10218 : my_energy_dimension = k
747 10218 : IF (PRESENT(energy_dimension)) my_energy_dimension = energy_dimension
748 10218 : IF (qs_ot_env%settings%do_ener) THEN
749 120 : CPASSERT(my_energy_dimension > 0)
750 : END IF
751 :
752 10218 : m_diis = qs_ot_env%settings%diis_m
753 :
754 10218 : qs_ot_env%use_gx_old = .FALSE.
755 10218 : qs_ot_env%use_dx = .FALSE.
756 :
757 4342 : SELECT CASE (qs_ot_env%settings%ot_method)
758 : CASE ("SD")
759 : ! nothing
760 : CASE ("CG", "LBFG")
761 4342 : qs_ot_env%use_gx_old = .TRUE.
762 4342 : qs_ot_env%use_dx = .TRUE.
763 4342 : IF (qs_ot_env%settings%ot_method == "LBFG" .AND. m_diis < 1) CPABORT("m_diis less than one")
764 : CASE ("DIIS", "BROY")
765 5858 : IF (m_diis < 1) CPABORT("m_diis less than one")
766 : CASE DEFAULT
767 10218 : CPABORT("Unknown option")
768 : END SELECT
769 :
770 10218 : IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
771 : qs_ot_env%settings%ot_method == "BROY") THEN
772 23432 : ALLOCATE (qs_ot_env%ls_diis(m_diis + 1, m_diis + 1))
773 417228 : qs_ot_env%ls_diis = 0.0_dp
774 17574 : ALLOCATE (qs_ot_env%lss_diis(m_diis + 1, m_diis + 1))
775 17574 : ALLOCATE (qs_ot_env%c_diis(m_diis + 1))
776 17574 : ALLOCATE (qs_ot_env%c_broy(m_diis))
777 11716 : ALLOCATE (qs_ot_env%energy_h(m_diis))
778 17574 : ALLOCATE (qs_ot_env%ipivot(m_diis + 1))
779 : END IF
780 10218 : IF (qs_ot_env%settings%ot_method == "LBFG") THEN
781 : ALLOCATE (qs_ot_env%lbfgs_rho(m_diis), qs_ot_env%lbfgs_yy(m_diis), &
782 972 : qs_ot_env%lbfgs_sy_rotation(m_diis), qs_ot_env%lbfgs_yy_rotation(m_diis))
783 1172 : qs_ot_env%lbfgs_rho = 0.0_dp
784 1172 : qs_ot_env%lbfgs_yy = 0.0_dp
785 1172 : qs_ot_env%lbfgs_sy_rotation = 0.0_dp
786 1172 : qs_ot_env%lbfgs_yy_rotation = 0.0_dp
787 : END IF
788 :
789 30244 : ALLOCATE (qs_ot_env%evals(k))
790 20026 : ALLOCATE (qs_ot_env%dum(k))
791 :
792 10218 : NULLIFY (qs_ot_env%matrix_os)
793 10218 : NULLIFY (qs_ot_env%matrix_os_im)
794 10218 : NULLIFY (qs_ot_env%matrix_buf1_ortho)
795 10218 : NULLIFY (qs_ot_env%matrix_buf1_ortho_im)
796 10218 : NULLIFY (qs_ot_env%matrix_buf2_ortho)
797 10218 : NULLIFY (qs_ot_env%matrix_buf2_ortho_im)
798 10218 : NULLIFY (qs_ot_env%matrix_tmp_ortho)
799 10218 : NULLIFY (qs_ot_env%matrix_buf_nk)
800 10218 : NULLIFY (qs_ot_env%matrix_buf_nk_im)
801 10218 : NULLIFY (qs_ot_env%matrix_tmp_nk)
802 10218 : NULLIFY (qs_ot_env%matrix_p)
803 10218 : NULLIFY (qs_ot_env%matrix_p_im)
804 10218 : NULLIFY (qs_ot_env%matrix_r)
805 10218 : NULLIFY (qs_ot_env%matrix_r_im)
806 10218 : NULLIFY (qs_ot_env%matrix_sinp)
807 10218 : NULLIFY (qs_ot_env%matrix_sinp_im)
808 10218 : NULLIFY (qs_ot_env%matrix_cosp)
809 10218 : NULLIFY (qs_ot_env%matrix_cosp_im)
810 10218 : NULLIFY (qs_ot_env%matrix_sinp_b)
811 10218 : NULLIFY (qs_ot_env%matrix_cosp_b)
812 10218 : NULLIFY (qs_ot_env%matrix_buf1)
813 10218 : NULLIFY (qs_ot_env%matrix_buf1_im)
814 10218 : NULLIFY (qs_ot_env%matrix_buf2)
815 10218 : NULLIFY (qs_ot_env%matrix_buf2_im)
816 10218 : NULLIFY (qs_ot_env%matrix_buf3)
817 10218 : NULLIFY (qs_ot_env%matrix_buf3_im)
818 10218 : NULLIFY (qs_ot_env%matrix_buf4)
819 10218 : NULLIFY (qs_ot_env%matrix_buf4_im)
820 10218 : NULLIFY (qs_ot_env%matrix_c0)
821 10218 : NULLIFY (qs_ot_env%matrix_sc0)
822 10218 : NULLIFY (qs_ot_env%matrix_c0_im)
823 10218 : NULLIFY (qs_ot_env%matrix_sc0_im)
824 10218 : NULLIFY (qs_ot_env%matrix_x)
825 10218 : NULLIFY (qs_ot_env%matrix_sx)
826 10218 : NULLIFY (qs_ot_env%matrix_x_im)
827 10218 : NULLIFY (qs_ot_env%matrix_sx_im)
828 10218 : NULLIFY (qs_ot_env%matrix_gx)
829 10218 : NULLIFY (qs_ot_env%matrix_gx_im)
830 10218 : NULLIFY (qs_ot_env%matrix_preconditioned_gx)
831 10218 : NULLIFY (qs_ot_env%matrix_preconditioned_gx_im)
832 10218 : NULLIFY (qs_ot_env%matrix_response_gx)
833 10218 : NULLIFY (qs_ot_env%matrix_response_gx_im)
834 10218 : NULLIFY (qs_ot_env%matrix_mermin_g0)
835 10218 : NULLIFY (qs_ot_env%matrix_mermin_g0_im)
836 10218 : NULLIFY (qs_ot_env%matrix_ref_inv_sqrt)
837 10218 : NULLIFY (qs_ot_env%matrix_ref_inv_sqrt_im)
838 30654 : DO i = 1, SIZE(qs_ot_env%mermin_physical)
839 20436 : NULLIFY (qs_ot_env%mermin_physical(i)%c0)
840 20436 : NULLIFY (qs_ot_env%mermin_physical(i)%c0_im)
841 20436 : NULLIFY (qs_ot_env%mermin_physical(i)%h0)
842 20436 : NULLIFY (qs_ot_env%mermin_physical(i)%h0_im)
843 20436 : NULLIFY (qs_ot_env%mermin_physical(i)%c_previous)
844 20436 : NULLIFY (qs_ot_env%mermin_physical(i)%c_previous_im)
845 20436 : NULLIFY (qs_ot_env%mermin_physical(i)%y_previous)
846 20436 : NULLIFY (qs_ot_env%mermin_physical(i)%y_previous_im)
847 20436 : qs_ot_env%mermin_physical(i)%reference_valid = .FALSE.
848 30654 : qs_ot_env%mermin_physical(i)%secant_valid = .FALSE.
849 : END DO
850 10218 : qs_ot_env%mermin_gradient_ref_valid = .FALSE.
851 10218 : NULLIFY (qs_ot_env%matrix_gx_old)
852 10218 : NULLIFY (qs_ot_env%matrix_gx_old_im)
853 10218 : NULLIFY (qs_ot_env%matrix_dx)
854 10218 : NULLIFY (qs_ot_env%matrix_dx_im)
855 10218 : NULLIFY (qs_ot_env%buf1_k_k_nosym)
856 10218 : NULLIFY (qs_ot_env%buf2_k_k_nosym)
857 10218 : NULLIFY (qs_ot_env%buf3_k_k_nosym)
858 10218 : NULLIFY (qs_ot_env%buf4_k_k_nosym)
859 10218 : NULLIFY (qs_ot_env%buf1_k_k_sym)
860 10218 : NULLIFY (qs_ot_env%buf2_k_k_sym)
861 10218 : NULLIFY (qs_ot_env%buf3_k_k_sym)
862 10218 : NULLIFY (qs_ot_env%buf4_k_k_sym)
863 10218 : NULLIFY (qs_ot_env%buf1_n_k)
864 10218 : NULLIFY (qs_ot_env%buf1_n_k_dp)
865 10218 : NULLIFY (qs_ot_env%p_k_k_sym)
866 :
867 : ! COMMON MATRICES
868 10218 : CALL dbcsr_init_p(qs_ot_env%matrix_c0)
869 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0, template=matrix_s, n=k, &
870 10218 : sym=dbcsr_type_no_symmetry)
871 :
872 10218 : CALL dbcsr_init_p(qs_ot_env%matrix_sc0)
873 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0, template=matrix_s, n=my_ortho_k, &
874 10218 : sym=dbcsr_type_no_symmetry)
875 :
876 10218 : CALL dbcsr_init_p(qs_ot_env%matrix_x)
877 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x, template=matrix_s, n=k, &
878 10218 : sym=dbcsr_type_no_symmetry)
879 :
880 10218 : CALL dbcsr_init_p(qs_ot_env%matrix_sx)
881 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx, template=matrix_s, n=k, &
882 10218 : sym=dbcsr_type_no_symmetry)
883 :
884 10218 : CALL dbcsr_init_p(qs_ot_env%matrix_gx)
885 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx, template=matrix_s, n=k, &
886 10218 : sym=dbcsr_type_no_symmetry)
887 :
888 10218 : IF (qs_ot_env%settings%occupation_preconditioner) THEN
889 116 : CALL dbcsr_init_p(qs_ot_env%matrix_preconditioned_gx)
890 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_preconditioned_gx, &
891 : template=matrix_s, n=k, &
892 116 : sym=dbcsr_type_no_symmetry)
893 : END IF
894 :
895 10218 : IF (qs_ot_env%use_dx) THEN
896 4342 : CALL dbcsr_init_p(qs_ot_env%matrix_dx)
897 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx, template=matrix_s, n=k, &
898 4342 : sym=dbcsr_type_no_symmetry)
899 : END IF
900 :
901 10218 : IF (qs_ot_env%use_gx_old) THEN
902 4342 : CALL dbcsr_init_p(qs_ot_env%matrix_gx_old)
903 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_old, template=matrix_s, n=k, &
904 4342 : sym=dbcsr_type_no_symmetry)
905 : END IF
906 :
907 8858 : SELECT CASE (qs_ot_env%settings%ot_algorithm)
908 : CASE ("TOD")
909 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_p)
910 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_p, template=matrix_s, m=k, n=k, &
911 8858 : sym=dbcsr_type_no_symmetry)
912 :
913 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_r)
914 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_r, template=matrix_s, m=k, n=k, &
915 8858 : sym=dbcsr_type_no_symmetry)
916 :
917 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_sinp)
918 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp, template=matrix_s, m=k, n=k, &
919 8858 : sym=dbcsr_type_no_symmetry)
920 :
921 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_cosp)
922 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp, template=matrix_s, m=k, n=k, &
923 8858 : sym=dbcsr_type_no_symmetry)
924 :
925 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_sinp_b)
926 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp_b, template=matrix_s, m=k, n=k, &
927 8858 : sym=dbcsr_type_no_symmetry)
928 :
929 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_cosp_b)
930 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp_b, template=matrix_s, m=k, n=k, &
931 8858 : sym=dbcsr_type_no_symmetry)
932 :
933 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
934 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
935 8858 : sym=dbcsr_type_no_symmetry)
936 :
937 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_buf2)
938 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2, template=matrix_s, m=k, n=k, &
939 8858 : sym=dbcsr_type_no_symmetry)
940 :
941 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_buf3)
942 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf3, template=matrix_s, m=k, n=k, &
943 8858 : sym=dbcsr_type_no_symmetry)
944 :
945 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_buf4)
946 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf4, template=matrix_s, m=k, n=k, &
947 8858 : sym=dbcsr_type_no_symmetry)
948 :
949 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_os)
950 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_os, template=matrix_s, m=my_ortho_k, n=my_ortho_k, &
951 8858 : sym=dbcsr_type_no_symmetry)
952 :
953 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_buf1_ortho)
954 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1_ortho, template=matrix_s, m=my_ortho_k, n=k, &
955 8858 : sym=dbcsr_type_no_symmetry)
956 :
957 8858 : CALL dbcsr_init_p(qs_ot_env%matrix_buf2_ortho)
958 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2_ortho, template=matrix_s, m=my_ortho_k, n=k, &
959 8858 : sym=dbcsr_type_no_symmetry)
960 :
961 : CASE ("REF")
962 1360 : CALL dbcsr_init_p(qs_ot_env%buf1_k_k_nosym)
963 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_nosym, template=matrix_s, m=k, n=k, &
964 1360 : sym=dbcsr_type_no_symmetry)
965 :
966 1360 : CALL dbcsr_init_p(qs_ot_env%buf2_k_k_nosym)
967 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_nosym, template=matrix_s, m=k, n=k, &
968 1360 : sym=dbcsr_type_no_symmetry)
969 :
970 1360 : CALL dbcsr_init_p(qs_ot_env%buf3_k_k_nosym)
971 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_k_k_nosym, template=matrix_s, m=k, n=k, &
972 1360 : sym=dbcsr_type_no_symmetry)
973 :
974 1360 : CALL dbcsr_init_p(qs_ot_env%buf4_k_k_nosym)
975 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_nosym, template=matrix_s, m=k, n=k, &
976 1360 : sym=dbcsr_type_no_symmetry)
977 :
978 : ! It claims to be symmetric but to avoid dbcsr confusion nonsymmetric is kept
979 1360 : CALL dbcsr_init_p(qs_ot_env%buf1_k_k_sym)
980 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_sym, template=matrix_s, m=k, n=k, &
981 1360 : sym=dbcsr_type_no_symmetry)
982 :
983 1360 : CALL dbcsr_init_p(qs_ot_env%buf2_k_k_sym)
984 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_sym, template=matrix_s, m=k, n=k, &
985 1360 : sym=dbcsr_type_no_symmetry)
986 :
987 1360 : CALL dbcsr_init_p(qs_ot_env%buf3_k_k_sym)
988 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_k_k_sym, template=matrix_s, m=k, n=k, &
989 1360 : sym=dbcsr_type_no_symmetry)
990 : !
991 1360 : CALL dbcsr_init_p(qs_ot_env%buf4_k_k_sym)
992 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_sym, template=matrix_s, m=k, n=k, &
993 1360 : sym=dbcsr_type_no_symmetry)
994 : !
995 1360 : CALL dbcsr_init_p(qs_ot_env%p_k_k_sym)
996 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%p_k_k_sym, template=matrix_s, m=k, n=k, &
997 1360 : sym=dbcsr_type_no_symmetry)
998 : !
999 1360 : CALL dbcsr_init_p(qs_ot_env%buf1_n_k)
1000 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%buf1_n_k, template=matrix_s, n=k, &
1001 1360 : sym=dbcsr_type_no_symmetry)
1002 : !
1003 1360 : CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
1004 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
1005 11578 : sym=dbcsr_type_no_symmetry)
1006 :
1007 : END SELECT
1008 :
1009 : IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1010 10218 : qs_ot_env%settings%ot_method == "BROY" .OR. &
1011 : qs_ot_env%settings%ot_method == "LBFG") THEN
1012 6020 : NULLIFY (qs_ot_env%matrix_h_e)
1013 6020 : NULLIFY (qs_ot_env%matrix_h_x)
1014 6020 : NULLIFY (qs_ot_env%matrix_h_e_im)
1015 6020 : NULLIFY (qs_ot_env%matrix_h_x_im)
1016 6020 : ncoef = m_diis
1017 6020 : IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = m_diis + 1
1018 6020 : CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_e, ncoef)
1019 6020 : CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_x, ncoef)
1020 46996 : DO i = 1, ncoef
1021 40976 : CALL dbcsr_init_p(qs_ot_env%matrix_h_x(i)%matrix)
1022 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_x(i)%matrix, template=matrix_s, n=k, &
1023 40976 : sym=dbcsr_type_no_symmetry)
1024 :
1025 40976 : CALL dbcsr_init_p(qs_ot_env%matrix_h_e(i)%matrix)
1026 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_e(i)%matrix, template=matrix_s, n=k, &
1027 51194 : sym=dbcsr_type_no_symmetry)
1028 : END DO
1029 : END IF
1030 :
1031 10218 : NULLIFY (qs_ot_env%rot_mat_u, qs_ot_env%rot_mat_u_im, &
1032 10218 : qs_ot_env%rot_mat_x, qs_ot_env%rot_mat_x_im, &
1033 10218 : qs_ot_env%rot_mat_h_e, qs_ot_env%rot_mat_h_x, &
1034 10218 : qs_ot_env%rot_mat_h_e_im, qs_ot_env%rot_mat_h_x_im, qs_ot_env%rot_mat_gx, &
1035 10218 : qs_ot_env%rot_mat_gx_im, qs_ot_env%rot_mat_response_gx, &
1036 10218 : qs_ot_env%rot_mat_response_gx_im, qs_ot_env%rot_mat_mermin_g0, &
1037 10218 : qs_ot_env%rot_mat_mermin_g0_im, qs_ot_env%rot_mat_gx_old, &
1038 10218 : qs_ot_env%rot_mat_gx_old_im, qs_ot_env%rot_mat_dx, qs_ot_env%rot_mat_dx_im, &
1039 10218 : qs_ot_env%rot_mat_evals, qs_ot_env%rot_mat_dedu, qs_ot_env%rot_mat_dedu_im, &
1040 10218 : qs_ot_env%rot_mat_chc, qs_ot_env%rot_mat_chc_im, &
1041 10218 : qs_ot_env%rot_mat_evec_re, qs_ot_env%rot_mat_evec_im)
1042 :
1043 10218 : IF (qs_ot_env%settings%do_rotation) THEN
1044 407 : CALL dbcsr_init_p(qs_ot_env%rot_mat_u)
1045 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_u, template=matrix_s, m=k, n=k, &
1046 407 : sym=dbcsr_type_no_symmetry)
1047 :
1048 407 : CALL dbcsr_init_p(qs_ot_env%rot_mat_x)
1049 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_x, template=matrix_s, m=k, n=k, &
1050 407 : sym=dbcsr_type_no_symmetry)
1051 :
1052 407 : CALL dbcsr_init_p(qs_ot_env%rot_mat_dedu)
1053 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dedu, template=matrix_s, m=k, n=k, &
1054 407 : sym=dbcsr_type_no_symmetry)
1055 :
1056 407 : CALL dbcsr_init_p(qs_ot_env%rot_mat_chc)
1057 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_chc, template=matrix_s, m=k, n=k, &
1058 407 : sym=dbcsr_type_no_symmetry)
1059 :
1060 : IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1061 407 : qs_ot_env%settings%ot_method == "BROY" .OR. &
1062 : qs_ot_env%settings%ot_method == "LBFG") THEN
1063 144 : ncoef = m_diis
1064 144 : IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = m_diis + 1
1065 144 : CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_e, ncoef)
1066 144 : CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_x, ncoef)
1067 1106 : DO i = 1, ncoef
1068 962 : CALL dbcsr_init_p(qs_ot_env%rot_mat_h_e(i)%matrix)
1069 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_e(i)%matrix, template=matrix_s, m=k, n=k, &
1070 962 : sym=dbcsr_type_no_symmetry)
1071 :
1072 962 : CALL dbcsr_init_p(qs_ot_env%rot_mat_h_x(i)%matrix)
1073 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_x(i)%matrix, template=matrix_s, m=k, n=k, &
1074 1369 : sym=dbcsr_type_no_symmetry)
1075 : END DO
1076 : END IF
1077 :
1078 1217 : ALLOCATE (qs_ot_env%rot_mat_evals(k))
1079 407 : CALL dbcsr_init_p(qs_ot_env%rot_mat_evec_re)
1080 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec_re, template=matrix_s, m=k, n=k, &
1081 407 : sym=dbcsr_type_no_symmetry)
1082 407 : CALL dbcsr_init_p(qs_ot_env%rot_mat_evec_im)
1083 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec_im, template=matrix_s, m=k, n=k, &
1084 407 : sym=dbcsr_type_no_symmetry)
1085 :
1086 407 : CALL dbcsr_init_p(qs_ot_env%rot_mat_gx)
1087 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx, template=matrix_s, m=k, n=k, &
1088 407 : sym=dbcsr_type_no_symmetry)
1089 :
1090 407 : IF (qs_ot_env%settings%occupation_preconditioner) THEN
1091 116 : CALL dbcsr_init_p(qs_ot_env%rot_mat_response_gx)
1092 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_response_gx, &
1093 : template=matrix_s, m=k, n=k, &
1094 116 : sym=dbcsr_type_no_symmetry)
1095 : END IF
1096 :
1097 407 : IF (qs_ot_env%use_gx_old) THEN
1098 321 : CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_old)
1099 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_old, template=matrix_s, m=k, n=k, &
1100 321 : sym=dbcsr_type_no_symmetry)
1101 : END IF
1102 :
1103 407 : IF (qs_ot_env%use_dx) THEN
1104 321 : CALL dbcsr_init_p(qs_ot_env%rot_mat_dx)
1105 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dx, template=matrix_s, m=k, n=k, &
1106 321 : sym=dbcsr_type_no_symmetry)
1107 : END IF
1108 :
1109 : END IF
1110 :
1111 10218 : IF (qs_ot_env%settings%do_ener) THEN
1112 : ncoef = my_energy_dimension
1113 360 : ALLOCATE (qs_ot_env%ener_x(ncoef))
1114 240 : ALLOCATE (qs_ot_env%ener_rayleigh(ncoef))
1115 :
1116 : IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1117 120 : qs_ot_env%settings%ot_method == "BROY" .OR. &
1118 : qs_ot_env%settings%ot_method == "LBFG") THEN
1119 60 : nhistory = m_diis
1120 60 : IF (qs_ot_env%settings%ot_method == "LBFG") nhistory = m_diis + 1
1121 240 : ALLOCATE (qs_ot_env%ener_h_e(nhistory, ncoef))
1122 180 : ALLOCATE (qs_ot_env%ener_h_x(nhistory, ncoef))
1123 4096 : qs_ot_env%ener_h_e = 0.0_dp
1124 4096 : qs_ot_env%ener_h_x = 0.0_dp
1125 : END IF
1126 :
1127 240 : ALLOCATE (qs_ot_env%ener_gx(ncoef))
1128 120 : IF (qs_ot_env%settings%occupation_preconditioner) THEN
1129 232 : ALLOCATE (qs_ot_env%ener_preconditioned_gx(ncoef))
1130 232 : ALLOCATE (qs_ot_env%ener_response_gx(ncoef))
1131 : END IF
1132 :
1133 120 : IF (qs_ot_env%use_gx_old) THEN
1134 144 : ALLOCATE (qs_ot_env%ener_gx_old(ncoef))
1135 : END IF
1136 :
1137 120 : IF (qs_ot_env%use_dx) THEN
1138 144 : ALLOCATE (qs_ot_env%ener_dx(ncoef))
1139 602 : qs_ot_env%ener_dx = 0.0_dp
1140 : END IF
1141 : END IF
1142 :
1143 10218 : qs_ot_env%state_allocated = .TRUE.
1144 :
1145 10218 : END SUBROUTINE qs_ot_allocate
1146 :
1147 : ! **************************************************************************************************
1148 : !> \brief ...
1149 : !> \param qs_ot_env ...
1150 : !> \param matrix_s ...
1151 : ! **************************************************************************************************
1152 1338 : SUBROUTINE qs_ot_allocate_complex_state(qs_ot_env, matrix_s)
1153 : TYPE(qs_ot_type) :: qs_ot_env
1154 : TYPE(dbcsr_type), POINTER :: matrix_s
1155 :
1156 : INTEGER :: i, ncoef, nmo, nmo_ortho
1157 :
1158 446 : CPASSERT(qs_ot_env%state_allocated)
1159 446 : CPASSERT(.NOT. qs_ot_env%has_complex_kpoint_state)
1160 446 : CPASSERT(ASSOCIATED(matrix_s))
1161 :
1162 446 : CALL dbcsr_get_info(qs_ot_env%matrix_c0, nfullcols_total=nmo)
1163 446 : CALL dbcsr_get_info(qs_ot_env%matrix_sc0, nfullcols_total=nmo_ortho)
1164 :
1165 446 : CALL dbcsr_init_p(qs_ot_env%matrix_c0_im)
1166 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0_im, template=matrix_s, n=nmo, &
1167 446 : sym=dbcsr_type_no_symmetry)
1168 446 : CALL dbcsr_init_p(qs_ot_env%matrix_sc0_im)
1169 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0_im, template=matrix_s, n=nmo_ortho, &
1170 446 : sym=dbcsr_type_no_symmetry)
1171 446 : CALL dbcsr_init_p(qs_ot_env%matrix_x_im)
1172 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x_im, template=matrix_s, n=nmo, &
1173 446 : sym=dbcsr_type_no_symmetry)
1174 446 : CALL dbcsr_init_p(qs_ot_env%matrix_sx_im)
1175 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx_im, template=matrix_s, n=nmo, &
1176 446 : sym=dbcsr_type_no_symmetry)
1177 446 : CALL dbcsr_init_p(qs_ot_env%matrix_gx_im)
1178 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_im, template=matrix_s, n=nmo, &
1179 446 : sym=dbcsr_type_no_symmetry)
1180 446 : IF (qs_ot_env%settings%occupation_preconditioner) THEN
1181 116 : CALL dbcsr_init_p(qs_ot_env%matrix_preconditioned_gx_im)
1182 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_preconditioned_gx_im, &
1183 : template=matrix_s, n=nmo, &
1184 116 : sym=dbcsr_type_no_symmetry)
1185 116 : IF (qs_ot_env%use_dx) THEN
1186 68 : CALL dbcsr_init_p(qs_ot_env%matrix_response_gx)
1187 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_response_gx, &
1188 : template=matrix_s, n=nmo, &
1189 68 : sym=dbcsr_type_no_symmetry)
1190 68 : CALL dbcsr_init_p(qs_ot_env%matrix_response_gx_im)
1191 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_response_gx_im, &
1192 : template=matrix_s, n=nmo, &
1193 68 : sym=dbcsr_type_no_symmetry)
1194 68 : CALL dbcsr_init_p(qs_ot_env%matrix_mermin_g0)
1195 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_mermin_g0, &
1196 : template=matrix_s, n=nmo, &
1197 68 : sym=dbcsr_type_no_symmetry)
1198 68 : CALL dbcsr_init_p(qs_ot_env%matrix_mermin_g0_im)
1199 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_mermin_g0_im, &
1200 : template=matrix_s, n=nmo, &
1201 68 : sym=dbcsr_type_no_symmetry)
1202 68 : IF (qs_ot_env%settings%do_ener) THEN
1203 68 : CPASSERT(ASSOCIATED(qs_ot_env%ener_x))
1204 204 : ALLOCATE (qs_ot_env%ener_mermin_g0(SIZE(qs_ot_env%ener_x)))
1205 : END IF
1206 : END IF
1207 : END IF
1208 198 : SELECT CASE (qs_ot_env%settings%ot_algorithm)
1209 : CASE ("TOD")
1210 198 : CPASSERT(nmo_ortho == nmo)
1211 198 : CALL allocate_complex_copy(qs_ot_env%matrix_p_im, qs_ot_env%matrix_p, "matrix_p_im")
1212 198 : CALL allocate_complex_copy(qs_ot_env%matrix_r_im, qs_ot_env%matrix_r, "matrix_r_im")
1213 198 : CALL allocate_complex_copy(qs_ot_env%matrix_sinp_im, qs_ot_env%matrix_sinp, "matrix_sinp_im")
1214 198 : CALL allocate_complex_copy(qs_ot_env%matrix_cosp_im, qs_ot_env%matrix_cosp, "matrix_cosp_im")
1215 198 : CALL allocate_complex_copy(qs_ot_env%matrix_buf1_im, qs_ot_env%matrix_buf1, "matrix_buf1_im")
1216 198 : CALL allocate_complex_copy(qs_ot_env%matrix_buf2_im, qs_ot_env%matrix_buf2, "matrix_buf2_im")
1217 198 : CALL allocate_complex_copy(qs_ot_env%matrix_buf3_im, qs_ot_env%matrix_buf3, "matrix_buf3_im")
1218 198 : CALL allocate_complex_copy(qs_ot_env%matrix_buf4_im, qs_ot_env%matrix_buf4, "matrix_buf4_im")
1219 198 : CALL allocate_complex_copy(qs_ot_env%matrix_os_im, qs_ot_env%matrix_os, "matrix_os_im")
1220 : CALL allocate_complex_copy(qs_ot_env%matrix_buf1_ortho_im, qs_ot_env%matrix_buf1_ortho, &
1221 198 : "matrix_buf1_ortho_im")
1222 : CALL allocate_complex_copy(qs_ot_env%matrix_buf2_ortho_im, qs_ot_env%matrix_buf2_ortho, &
1223 198 : "matrix_buf2_ortho_im")
1224 : CALL allocate_complex_copy(qs_ot_env%matrix_tmp_ortho, qs_ot_env%matrix_buf1_ortho, &
1225 198 : "matrix_tmp_ortho")
1226 198 : CALL allocate_complex_copy(qs_ot_env%matrix_buf_nk, qs_ot_env%matrix_x, "matrix_buf_nk")
1227 198 : CALL allocate_complex_copy(qs_ot_env%matrix_buf_nk_im, qs_ot_env%matrix_x, "matrix_buf_nk_im")
1228 198 : CALL allocate_complex_copy(qs_ot_env%matrix_tmp_nk, qs_ot_env%matrix_x, "matrix_tmp_nk")
1229 : CASE ("REF")
1230 248 : CALL dbcsr_init_p(qs_ot_env%matrix_ref_inv_sqrt)
1231 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_ref_inv_sqrt, template=matrix_s, m=nmo, n=nmo, &
1232 248 : sym=dbcsr_type_no_symmetry)
1233 248 : CALL dbcsr_init_p(qs_ot_env%matrix_ref_inv_sqrt_im)
1234 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_ref_inv_sqrt_im, template=matrix_s, m=nmo, n=nmo, &
1235 248 : sym=dbcsr_type_no_symmetry)
1236 248 : CALL dbcsr_init_p(qs_ot_env%buf1_n_k_dp)
1237 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%buf1_n_k_dp, template=matrix_s, n=nmo, &
1238 248 : sym=dbcsr_type_no_symmetry)
1239 : CASE DEFAULT
1240 446 : CPABORT("Complex K-point OT state requires ALGORITHM STRICT or IRAC")
1241 : END SELECT
1242 446 : IF (qs_ot_env%use_dx) THEN
1243 311 : CALL dbcsr_init_p(qs_ot_env%matrix_dx_im)
1244 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx_im, template=matrix_s, n=nmo, &
1245 311 : sym=dbcsr_type_no_symmetry)
1246 : END IF
1247 446 : IF (qs_ot_env%use_gx_old) THEN
1248 311 : CALL dbcsr_init_p(qs_ot_env%matrix_gx_old_im)
1249 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_old_im, template=matrix_s, n=nmo, &
1250 311 : sym=dbcsr_type_no_symmetry)
1251 : END IF
1252 : IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1253 446 : qs_ot_env%settings%ot_method == "BROY" .OR. &
1254 : qs_ot_env%settings%ot_method == "LBFG") THEN
1255 277 : ncoef = qs_ot_env%settings%diis_m
1256 277 : IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = ncoef + 1
1257 277 : CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_e_im, ncoef)
1258 277 : CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_x_im, ncoef)
1259 2142 : DO i = 1, ncoef
1260 1865 : CALL dbcsr_init_p(qs_ot_env%matrix_h_e_im(i)%matrix)
1261 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_e_im(i)%matrix, &
1262 : template=matrix_s, n=nmo, &
1263 1865 : sym=dbcsr_type_no_symmetry)
1264 1865 : CALL dbcsr_init_p(qs_ot_env%matrix_h_x_im(i)%matrix)
1265 : CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_x_im(i)%matrix, &
1266 : template=matrix_s, n=nmo, &
1267 2311 : sym=dbcsr_type_no_symmetry)
1268 : END DO
1269 : END IF
1270 :
1271 446 : IF (qs_ot_env%settings%do_rotation) THEN
1272 173 : CALL dbcsr_init_p(qs_ot_env%rot_mat_u_im)
1273 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_u_im, template=matrix_s, m=nmo, n=nmo, &
1274 173 : sym=dbcsr_type_no_symmetry)
1275 173 : CALL dbcsr_init_p(qs_ot_env%rot_mat_x_im)
1276 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_x_im, template=matrix_s, m=nmo, n=nmo, &
1277 173 : sym=dbcsr_type_no_symmetry)
1278 173 : CALL dbcsr_init_p(qs_ot_env%rot_mat_dedu_im)
1279 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dedu_im, template=matrix_s, m=nmo, n=nmo, &
1280 173 : sym=dbcsr_type_no_symmetry)
1281 173 : CALL dbcsr_init_p(qs_ot_env%rot_mat_chc_im)
1282 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_chc_im, template=matrix_s, m=nmo, n=nmo, &
1283 173 : sym=dbcsr_type_no_symmetry)
1284 173 : CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_im)
1285 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_im, template=matrix_s, m=nmo, n=nmo, &
1286 173 : sym=dbcsr_type_no_symmetry)
1287 173 : IF (qs_ot_env%settings%occupation_preconditioner) THEN
1288 116 : CALL dbcsr_init_p(qs_ot_env%rot_mat_response_gx_im)
1289 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_response_gx_im, &
1290 : template=matrix_s, m=nmo, n=nmo, &
1291 116 : sym=dbcsr_type_no_symmetry)
1292 116 : IF (qs_ot_env%use_dx) THEN
1293 68 : CALL dbcsr_init_p(qs_ot_env%rot_mat_mermin_g0)
1294 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_mermin_g0, &
1295 : template=matrix_s, m=nmo, n=nmo, &
1296 68 : sym=dbcsr_type_no_symmetry)
1297 68 : CALL dbcsr_init_p(qs_ot_env%rot_mat_mermin_g0_im)
1298 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_mermin_g0_im, &
1299 : template=matrix_s, m=nmo, n=nmo, &
1300 68 : sym=dbcsr_type_no_symmetry)
1301 : END IF
1302 : END IF
1303 173 : IF (qs_ot_env%use_dx) THEN
1304 117 : CALL dbcsr_init_p(qs_ot_env%rot_mat_dx_im)
1305 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dx_im, template=matrix_s, m=nmo, n=nmo, &
1306 117 : sym=dbcsr_type_no_symmetry)
1307 : END IF
1308 173 : IF (qs_ot_env%use_gx_old) THEN
1309 117 : CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_old_im)
1310 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_old_im, template=matrix_s, m=nmo, n=nmo, &
1311 117 : sym=dbcsr_type_no_symmetry)
1312 : END IF
1313 : IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1314 173 : qs_ot_env%settings%ot_method == "BROY" .OR. &
1315 : qs_ot_env%settings%ot_method == "LBFG") THEN
1316 110 : ncoef = qs_ot_env%settings%diis_m
1317 110 : IF (qs_ot_env%settings%ot_method == "LBFG") ncoef = ncoef + 1
1318 110 : CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_e_im, ncoef)
1319 110 : CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_x_im, ncoef)
1320 830 : DO i = 1, ncoef
1321 720 : CALL dbcsr_init_p(qs_ot_env%rot_mat_h_e_im(i)%matrix)
1322 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_e_im(i)%matrix, &
1323 : template=matrix_s, m=nmo, n=nmo, &
1324 720 : sym=dbcsr_type_no_symmetry)
1325 720 : CALL dbcsr_init_p(qs_ot_env%rot_mat_h_x_im(i)%matrix)
1326 : CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_x_im(i)%matrix, &
1327 : template=matrix_s, m=nmo, n=nmo, &
1328 893 : sym=dbcsr_type_no_symmetry)
1329 : END DO
1330 : END IF
1331 : END IF
1332 :
1333 446 : qs_ot_env%has_complex_kpoint_state = .TRUE.
1334 :
1335 : CONTAINS
1336 :
1337 : ! **************************************************************************************************
1338 : !> \brief allocate a zeroed matrix with the distribution and sparsity of a real companion
1339 : !> \param matrix output matrix
1340 : !> \param template real companion matrix
1341 : !> \param name DBCSR matrix name
1342 : ! **************************************************************************************************
1343 2970 : SUBROUTINE allocate_complex_copy(matrix, template, name)
1344 : TYPE(dbcsr_type), POINTER :: matrix, template
1345 : CHARACTER(LEN=*), INTENT(IN) :: name
1346 :
1347 2970 : CALL dbcsr_init_p(matrix)
1348 2970 : CALL dbcsr_copy(matrix, template, name=name)
1349 2970 : CALL dbcsr_set(matrix, 0.0_dp)
1350 2970 : END SUBROUTINE allocate_complex_copy
1351 :
1352 : END SUBROUTINE qs_ot_allocate_complex_state
1353 :
1354 : ! **************************************************************************************************
1355 : !> \brief deallocates data
1356 : !> \param qs_ot_env ...
1357 : ! **************************************************************************************************
1358 10281 : SUBROUTINE qs_ot_destroy(qs_ot_env)
1359 : TYPE(qs_ot_type) :: qs_ot_env
1360 :
1361 : INTEGER :: physical_spin
1362 :
1363 10281 : IF (.NOT. qs_ot_env%state_allocated) RETURN
1364 :
1365 10218 : CALL mp_para_env_release(qs_ot_env%para_env)
1366 10218 : CALL cp_blacs_env_release(qs_ot_env%blacs_env)
1367 :
1368 10218 : IF (ASSOCIATED(qs_ot_env%evals)) DEALLOCATE (qs_ot_env%evals)
1369 10218 : IF (ASSOCIATED(qs_ot_env%dum)) DEALLOCATE (qs_ot_env%dum)
1370 :
1371 10218 : IF (ASSOCIATED(qs_ot_env%matrix_os)) CALL dbcsr_release_p(qs_ot_env%matrix_os)
1372 10218 : IF (ASSOCIATED(qs_ot_env%matrix_os_im)) CALL dbcsr_release_p(qs_ot_env%matrix_os_im)
1373 10218 : IF (ASSOCIATED(qs_ot_env%matrix_p)) CALL dbcsr_release_p(qs_ot_env%matrix_p)
1374 10218 : IF (ASSOCIATED(qs_ot_env%matrix_p_im)) CALL dbcsr_release_p(qs_ot_env%matrix_p_im)
1375 10218 : IF (ASSOCIATED(qs_ot_env%matrix_cosp)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp)
1376 10218 : IF (ASSOCIATED(qs_ot_env%matrix_cosp_im)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp_im)
1377 10218 : IF (ASSOCIATED(qs_ot_env%matrix_sinp)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp)
1378 10218 : IF (ASSOCIATED(qs_ot_env%matrix_sinp_im)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp_im)
1379 10218 : IF (ASSOCIATED(qs_ot_env%matrix_r)) CALL dbcsr_release_p(qs_ot_env%matrix_r)
1380 10218 : IF (ASSOCIATED(qs_ot_env%matrix_r_im)) CALL dbcsr_release_p(qs_ot_env%matrix_r_im)
1381 10218 : IF (ASSOCIATED(qs_ot_env%matrix_cosp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp_b)
1382 10218 : IF (ASSOCIATED(qs_ot_env%matrix_sinp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp_b)
1383 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf1)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1)
1384 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf1_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_im)
1385 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf2)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2)
1386 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf2_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_im)
1387 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf3)) CALL dbcsr_release_p(qs_ot_env%matrix_buf3)
1388 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf3_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf3_im)
1389 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf4)) CALL dbcsr_release_p(qs_ot_env%matrix_buf4)
1390 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf4_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf4_im)
1391 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf1_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_ortho)
1392 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf1_ortho_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_ortho_im)
1393 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf2_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_ortho)
1394 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf2_ortho_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_ortho_im)
1395 10218 : IF (ASSOCIATED(qs_ot_env%matrix_tmp_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_tmp_ortho)
1396 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf_nk)) CALL dbcsr_release_p(qs_ot_env%matrix_buf_nk)
1397 10218 : IF (ASSOCIATED(qs_ot_env%matrix_buf_nk_im)) CALL dbcsr_release_p(qs_ot_env%matrix_buf_nk_im)
1398 10218 : IF (ASSOCIATED(qs_ot_env%matrix_tmp_nk)) CALL dbcsr_release_p(qs_ot_env%matrix_tmp_nk)
1399 10218 : IF (ASSOCIATED(qs_ot_env%matrix_c0)) CALL dbcsr_release_p(qs_ot_env%matrix_c0)
1400 10218 : IF (ASSOCIATED(qs_ot_env%matrix_sc0)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0)
1401 10218 : IF (ASSOCIATED(qs_ot_env%matrix_psc0)) CALL dbcsr_release_p(qs_ot_env%matrix_psc0)
1402 10218 : IF (ASSOCIATED(qs_ot_env%matrix_psc0_im)) CALL dbcsr_release_p(qs_ot_env%matrix_psc0_im)
1403 10218 : IF (ASSOCIATED(qs_ot_env%matrix_c0_im)) CALL dbcsr_release_p(qs_ot_env%matrix_c0_im)
1404 10218 : IF (ASSOCIATED(qs_ot_env%matrix_sc0_im)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0_im)
1405 10218 : IF (ASSOCIATED(qs_ot_env%matrix_x)) CALL dbcsr_release_p(qs_ot_env%matrix_x)
1406 10218 : IF (ASSOCIATED(qs_ot_env%matrix_sx)) CALL dbcsr_release_p(qs_ot_env%matrix_sx)
1407 10218 : IF (ASSOCIATED(qs_ot_env%matrix_x_im)) CALL dbcsr_release_p(qs_ot_env%matrix_x_im)
1408 10218 : IF (ASSOCIATED(qs_ot_env%matrix_sx_im)) CALL dbcsr_release_p(qs_ot_env%matrix_sx_im)
1409 10218 : IF (ASSOCIATED(qs_ot_env%matrix_gx)) CALL dbcsr_release_p(qs_ot_env%matrix_gx)
1410 10218 : IF (ASSOCIATED(qs_ot_env%matrix_gx_im)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_im)
1411 10218 : IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx)) THEN
1412 116 : CALL dbcsr_release_p(qs_ot_env%matrix_preconditioned_gx)
1413 : END IF
1414 10218 : IF (ASSOCIATED(qs_ot_env%matrix_preconditioned_gx_im)) THEN
1415 116 : CALL dbcsr_release_p(qs_ot_env%matrix_preconditioned_gx_im)
1416 : END IF
1417 10218 : IF (ASSOCIATED(qs_ot_env%matrix_response_gx)) CALL dbcsr_release_p(qs_ot_env%matrix_response_gx)
1418 10218 : IF (ASSOCIATED(qs_ot_env%matrix_response_gx_im)) THEN
1419 68 : CALL dbcsr_release_p(qs_ot_env%matrix_response_gx_im)
1420 : END IF
1421 10218 : IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0)) CALL dbcsr_release_p(qs_ot_env%matrix_mermin_g0)
1422 10218 : IF (ASSOCIATED(qs_ot_env%matrix_mermin_g0_im)) THEN
1423 68 : CALL dbcsr_release_p(qs_ot_env%matrix_mermin_g0_im)
1424 : END IF
1425 10218 : IF (ASSOCIATED(qs_ot_env%matrix_ref_inv_sqrt)) CALL dbcsr_release_p(qs_ot_env%matrix_ref_inv_sqrt)
1426 10218 : IF (ASSOCIATED(qs_ot_env%matrix_ref_inv_sqrt_im)) CALL dbcsr_release_p(qs_ot_env%matrix_ref_inv_sqrt_im)
1427 30654 : DO physical_spin = 1, SIZE(qs_ot_env%mermin_physical)
1428 20436 : IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%c0)) THEN
1429 124 : CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%c0)
1430 124 : DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%c0)
1431 : END IF
1432 20436 : IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%c0_im)) THEN
1433 124 : CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%c0_im)
1434 124 : DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%c0_im)
1435 : END IF
1436 20436 : IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%h0)) THEN
1437 124 : CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%h0)
1438 124 : DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%h0)
1439 : END IF
1440 20436 : IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%h0_im)) THEN
1441 124 : CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%h0_im)
1442 124 : DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%h0_im)
1443 : END IF
1444 20436 : IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%c_previous)) THEN
1445 102 : CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%c_previous)
1446 102 : DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%c_previous)
1447 : END IF
1448 20436 : IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%c_previous_im)) THEN
1449 102 : CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%c_previous_im)
1450 102 : DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%c_previous_im)
1451 : END IF
1452 20436 : IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%y_previous)) THEN
1453 102 : CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%y_previous)
1454 102 : DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%y_previous)
1455 : END IF
1456 20436 : IF (ASSOCIATED(qs_ot_env%mermin_physical(physical_spin)%y_previous_im)) THEN
1457 102 : CALL cp_fm_release(qs_ot_env%mermin_physical(physical_spin)%y_previous_im)
1458 102 : DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%y_previous_im)
1459 : END IF
1460 20436 : IF (ALLOCATED(qs_ot_env%mermin_physical(physical_spin)%occupation0)) THEN
1461 124 : DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%occupation0)
1462 : END IF
1463 20436 : IF (ALLOCATED(qs_ot_env%mermin_physical(physical_spin)%occupation_previous)) THEN
1464 102 : DEALLOCATE (qs_ot_env%mermin_physical(physical_spin)%occupation_previous)
1465 : END IF
1466 20436 : qs_ot_env%mermin_physical(physical_spin)%reference_valid = .FALSE.
1467 30654 : qs_ot_env%mermin_physical(physical_spin)%secant_valid = .FALSE.
1468 : END DO
1469 10218 : IF (ALLOCATED(qs_ot_env%ener_mermin_g0)) DEALLOCATE (qs_ot_env%ener_mermin_g0)
1470 10218 : qs_ot_env%mermin_gradient_ref_valid = .FALSE.
1471 10218 : IF (ASSOCIATED(qs_ot_env%matrix_dx)) CALL dbcsr_release_p(qs_ot_env%matrix_dx)
1472 10218 : IF (ASSOCIATED(qs_ot_env%matrix_dx_im)) CALL dbcsr_release_p(qs_ot_env%matrix_dx_im)
1473 10218 : IF (ASSOCIATED(qs_ot_env%matrix_gx_old)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_old)
1474 10218 : IF (ASSOCIATED(qs_ot_env%matrix_gx_old_im)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_old_im)
1475 10218 : IF (ASSOCIATED(qs_ot_env%buf1_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_nosym)
1476 10218 : IF (ASSOCIATED(qs_ot_env%buf2_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_nosym)
1477 10218 : IF (ASSOCIATED(qs_ot_env%buf3_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_nosym)
1478 10218 : IF (ASSOCIATED(qs_ot_env%buf4_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_nosym)
1479 10218 : IF (ASSOCIATED(qs_ot_env%p_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%p_k_k_sym)
1480 10218 : IF (ASSOCIATED(qs_ot_env%buf1_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_sym)
1481 10218 : IF (ASSOCIATED(qs_ot_env%buf2_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_sym)
1482 10218 : IF (ASSOCIATED(qs_ot_env%buf3_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_sym)
1483 10218 : IF (ASSOCIATED(qs_ot_env%buf4_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_sym)
1484 10218 : IF (ASSOCIATED(qs_ot_env%buf1_n_k)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k)
1485 10218 : IF (ASSOCIATED(qs_ot_env%buf1_n_k_dp)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k_dp)
1486 :
1487 : IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1488 10218 : qs_ot_env%settings%ot_method == "BROY" .OR. &
1489 : qs_ot_env%settings%ot_method == "LBFG") THEN
1490 6020 : CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_x)
1491 6020 : CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_e)
1492 6020 : IF (ASSOCIATED(qs_ot_env%matrix_h_x_im)) THEN
1493 277 : CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_x_im)
1494 : END IF
1495 6020 : IF (ASSOCIATED(qs_ot_env%matrix_h_e_im)) THEN
1496 277 : CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_e_im)
1497 : END IF
1498 : END IF
1499 10218 : IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1500 : qs_ot_env%settings%ot_method == "BROY") THEN
1501 5858 : DEALLOCATE (qs_ot_env%ls_diis)
1502 5858 : DEALLOCATE (qs_ot_env%lss_diis)
1503 5858 : DEALLOCATE (qs_ot_env%c_diis)
1504 5858 : DEALLOCATE (qs_ot_env%c_broy)
1505 5858 : DEALLOCATE (qs_ot_env%energy_h)
1506 5858 : DEALLOCATE (qs_ot_env%ipivot)
1507 : END IF
1508 10218 : IF (qs_ot_env%settings%ot_method == "LBFG") THEN
1509 0 : DEALLOCATE (qs_ot_env%lbfgs_rho, qs_ot_env%lbfgs_yy, &
1510 162 : qs_ot_env%lbfgs_sy_rotation, qs_ot_env%lbfgs_yy_rotation)
1511 : END IF
1512 :
1513 10218 : IF (qs_ot_env%settings%do_rotation) THEN
1514 :
1515 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_u)) CALL dbcsr_release_p(qs_ot_env%rot_mat_u)
1516 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_u_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_u_im)
1517 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_x)) CALL dbcsr_release_p(qs_ot_env%rot_mat_x)
1518 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_x_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_x_im)
1519 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_dedu)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dedu)
1520 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_dedu_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dedu_im)
1521 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_chc)) CALL dbcsr_release_p(qs_ot_env%rot_mat_chc)
1522 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_chc_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_chc_im)
1523 :
1524 : IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1525 407 : qs_ot_env%settings%ot_method == "BROY" .OR. &
1526 : qs_ot_env%settings%ot_method == "LBFG") THEN
1527 144 : CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_x)
1528 144 : CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_e)
1529 144 : IF (ASSOCIATED(qs_ot_env%rot_mat_h_x_im)) THEN
1530 110 : CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_x_im)
1531 : END IF
1532 144 : IF (ASSOCIATED(qs_ot_env%rot_mat_h_e_im)) THEN
1533 110 : CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_e_im)
1534 : END IF
1535 : END IF
1536 :
1537 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_evals)) DEALLOCATE (qs_ot_env%rot_mat_evals)
1538 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_evec_re)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec_re)
1539 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_evec_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec_im)
1540 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_gx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx)
1541 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_gx_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_im)
1542 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx)) THEN
1543 116 : CALL dbcsr_release_p(qs_ot_env%rot_mat_response_gx)
1544 : END IF
1545 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_response_gx_im)) THEN
1546 116 : CALL dbcsr_release_p(qs_ot_env%rot_mat_response_gx_im)
1547 : END IF
1548 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0)) THEN
1549 68 : CALL dbcsr_release_p(qs_ot_env%rot_mat_mermin_g0)
1550 : END IF
1551 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_mermin_g0_im)) THEN
1552 68 : CALL dbcsr_release_p(qs_ot_env%rot_mat_mermin_g0_im)
1553 : END IF
1554 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_old)
1555 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_old_im)
1556 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_dx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dx)
1557 407 : IF (ASSOCIATED(qs_ot_env%rot_mat_dx_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dx_im)
1558 : END IF
1559 :
1560 10218 : IF (qs_ot_env%settings%do_ener) THEN
1561 120 : IF (ASSOCIATED(qs_ot_env%ener_x)) DEALLOCATE (qs_ot_env%ener_x)
1562 120 : IF (ASSOCIATED(qs_ot_env%ener_rayleigh)) DEALLOCATE (qs_ot_env%ener_rayleigh)
1563 120 : IF (ASSOCIATED(qs_ot_env%ener_gx)) DEALLOCATE (qs_ot_env%ener_gx)
1564 120 : IF (ASSOCIATED(qs_ot_env%ener_preconditioned_gx)) THEN
1565 116 : DEALLOCATE (qs_ot_env%ener_preconditioned_gx)
1566 : END IF
1567 120 : IF (ASSOCIATED(qs_ot_env%ener_response_gx)) DEALLOCATE (qs_ot_env%ener_response_gx)
1568 : IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
1569 120 : qs_ot_env%settings%ot_method == "BROY" .OR. &
1570 : qs_ot_env%settings%ot_method == "LBFG") THEN
1571 60 : IF (ASSOCIATED(qs_ot_env%ener_h_x)) DEALLOCATE (qs_ot_env%ener_h_x)
1572 60 : IF (ASSOCIATED(qs_ot_env%ener_h_e)) DEALLOCATE (qs_ot_env%ener_h_e)
1573 : END IF
1574 120 : IF (qs_ot_env%use_dx) THEN
1575 120 : IF (ASSOCIATED(qs_ot_env%ener_dx)) DEALLOCATE (qs_ot_env%ener_dx)
1576 : END IF
1577 120 : IF (qs_ot_env%use_gx_old) THEN
1578 72 : IF (ASSOCIATED(qs_ot_env%ener_gx_old)) DEALLOCATE (qs_ot_env%ener_gx_old)
1579 : END IF
1580 : END IF
1581 :
1582 10218 : qs_ot_env%state_allocated = .FALSE.
1583 10218 : qs_ot_env%has_complex_kpoint_state = .FALSE.
1584 :
1585 : END SUBROUTINE qs_ot_destroy
1586 :
1587 : ! **************************************************************************************************
1588 : !> \brief ...
1589 : !> \param settings ...
1590 : !> \param ot_section ...
1591 : !> \param output_unit ...
1592 : !> \param complex_kpoints whether defaults are for complex k-point OT
1593 : !> \param eigensolver whether OT minimizes a fixed-H orbital subspace for DIAGONALIZATION
1594 : ! **************************************************************************************************
1595 62056 : SUBROUTINE ot_readwrite_input(settings, ot_section, output_unit, complex_kpoints, eigensolver)
1596 : TYPE(qs_ot_settings_type) :: settings
1597 : TYPE(section_vals_type), POINTER :: ot_section
1598 : INTEGER, INTENT(IN) :: output_unit
1599 : LOGICAL, INTENT(IN), OPTIONAL :: complex_kpoints, eigensolver
1600 :
1601 : CHARACTER(len=*), PARAMETER :: routineN = 'ot_readwrite_input'
1602 :
1603 : INTEGER :: handle, ls_method, ot_algorithm, &
1604 : ot_method, ot_ortho_irac
1605 : LOGICAL :: energy_gap_explicit, &
1606 : lattice_fft_explicit, &
1607 : low_rank_base_explicit, &
1608 : use_complex_kpoints, use_eigensolver
1609 :
1610 7757 : CALL timeset(routineN, handle)
1611 :
1612 7757 : use_complex_kpoints = .FALSE.
1613 7757 : IF (PRESENT(complex_kpoints)) use_complex_kpoints = complex_kpoints
1614 7757 : use_eigensolver = .FALSE.
1615 7757 : IF (PRESENT(eigensolver)) use_eigensolver = eigensolver
1616 :
1617 : ! choose algorithm
1618 7757 : CALL section_vals_val_get(ot_section, "ALGORITHM", i_val=ot_algorithm)
1619 7083 : SELECT CASE (ot_algorithm)
1620 : CASE (ot_algo_taylor_or_diag)
1621 7083 : settings%ot_algorithm = "TOD"
1622 : CASE (ot_algo_irac)
1623 674 : CALL cite_reference(Weber2008)
1624 674 : settings%ot_algorithm = "REF"
1625 : CASE DEFAULT
1626 7757 : CPABORT("Value unknown")
1627 : END SELECT
1628 :
1629 : ! irac input
1630 7757 : CALL section_vals_val_get(ot_section, "IRAC_DEGREE", i_val=settings%irac_degree)
1631 7757 : IF (settings%irac_degree < 2 .OR. settings%irac_degree > 4) THEN
1632 0 : CPABORT("READ OT IRAC_DEGREE: Value unknown")
1633 : END IF
1634 7757 : CALL section_vals_val_get(ot_section, "MAX_IRAC", i_val=settings%max_irac)
1635 7757 : IF (settings%max_irac < 1) THEN
1636 0 : CPABORT("READ OT MAX_IRAC: VALUE MUST BE GREATER THAN ZERO")
1637 : END IF
1638 7757 : CALL section_vals_val_get(ot_section, "EPS_IRAC_FILTER_MATRIX", r_val=settings%eps_irac_filter_matrix)
1639 7757 : CALL section_vals_val_get(ot_section, "EPS_IRAC", r_val=settings%eps_irac)
1640 7757 : IF (settings%eps_irac < 0.0_dp) THEN
1641 0 : CPABORT("READ OT EPS_IRAC: VALUE MUST BE GREATER THAN ZERO")
1642 : END IF
1643 7757 : CALL section_vals_val_get(ot_section, "EPS_IRAC_QUICK_EXIT", r_val=settings%eps_irac_quick_exit)
1644 7757 : IF (settings%eps_irac_quick_exit < 0.0_dp) THEN
1645 0 : CPABORT("READ OT EPS_IRAC_QUICK_EXIT: VALUE MUST BE GREATER THAN ZERO")
1646 : END IF
1647 :
1648 7757 : CALL section_vals_val_get(ot_section, "EPS_IRAC_SWITCH", r_val=settings%eps_irac_switch)
1649 7757 : IF (settings%eps_irac_switch < 0.0_dp) THEN
1650 0 : CPABORT("READ OT EPS_IRAC_SWITCH: VALUE MUST BE GREATER THAN ZERO")
1651 : END IF
1652 :
1653 7757 : CALL section_vals_val_get(ot_section, "ORTHO_IRAC", i_val=ot_ortho_irac)
1654 7673 : SELECT CASE (ot_ortho_irac)
1655 : CASE (ot_chol_irac)
1656 7673 : settings%ortho_irac = "CHOL"
1657 : CASE (ot_poly_irac)
1658 34 : settings%ortho_irac = "POLY"
1659 : CASE (ot_lwdn_irac)
1660 50 : settings%ortho_irac = "LWDN"
1661 : CASE DEFAULT
1662 7757 : CPABORT("READ OT ORTHO_IRAC: Value unknown")
1663 : END SELECT
1664 :
1665 7757 : CALL section_vals_val_get(ot_section, "ON_THE_FLY_LOC", l_val=settings%on_the_fly_loc)
1666 :
1667 7757 : CALL section_vals_val_get(ot_section, "MINIMIZER", i_val=ot_method)
1668 : ! overwrite input if ot_state is set
1669 7757 : IF (settings%ot_state == 1) THEN
1670 6 : ot_method = ot_mini_diis
1671 : END IF
1672 : ! compatibility
1673 14 : SELECT CASE (ot_method)
1674 : CASE (ot_mini_sd)
1675 14 : settings%ot_method = "SD"
1676 : CASE (ot_mini_cg)
1677 2532 : settings%ot_method = "CG"
1678 : CASE (ot_mini_diis)
1679 5145 : settings%ot_method = "DIIS"
1680 5145 : CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
1681 : CASE (ot_mini_broyden)
1682 16 : CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
1683 16 : CALL section_vals_val_get(ot_section, "BROYDEN_BETA", r_val=settings%broyden_beta)
1684 16 : CALL section_vals_val_get(ot_section, "BROYDEN_GAMMA", r_val=settings%broyden_gamma)
1685 16 : CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA", r_val=settings%broyden_sigma)
1686 16 : CALL section_vals_val_get(ot_section, "BROYDEN_ETA", r_val=settings%broyden_eta)
1687 16 : CALL section_vals_val_get(ot_section, "BROYDEN_OMEGA", r_val=settings%broyden_omega)
1688 16 : CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_DECREASE", r_val=settings%broyden_sigma_decrease)
1689 16 : CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_MIN", r_val=settings%broyden_sigma_min)
1690 16 : CALL section_vals_val_get(ot_section, "BROYDEN_FORGET_HISTORY", l_val=settings%broyden_forget_history)
1691 16 : CALL section_vals_val_get(ot_section, "BROYDEN_ADAPTIVE_SIGMA", l_val=settings%broyden_adaptive_sigma)
1692 16 : CALL section_vals_val_get(ot_section, "BROYDEN_ENABLE_FLIP", l_val=settings%broyden_enable_flip)
1693 16 : settings%ot_method = "BROY"
1694 : CASE (ot_mini_lbfgs)
1695 50 : CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
1696 : CALL section_vals_val_get(ot_section, "LBFGS_CURVATURE_TOL", &
1697 50 : r_val=settings%lbfgs_curvature_tol)
1698 : CALL section_vals_val_get(ot_section, "LBFGS_DAMPING", &
1699 50 : l_val=settings%lbfgs_damping)
1700 50 : IF (settings%lbfgs_curvature_tol < 0.0_dp .OR. &
1701 : settings%lbfgs_curvature_tol >= 1.0_dp) THEN
1702 0 : CPABORT("READ OT LBFGS_CURVATURE_TOL: Value must be in [0, 1)")
1703 : END IF
1704 50 : settings%ot_method = "LBFG"
1705 : CASE DEFAULT
1706 7757 : CPABORT("READ OTSCF MINIMIZER: Value unknown")
1707 : END SELECT
1708 7757 : CALL section_vals_val_get(ot_section, "SAFER_DIIS", l_val=settings%safer_diis)
1709 7757 : CALL section_vals_val_get(ot_section, "LINESEARCH", i_val=ls_method)
1710 2 : SELECT CASE (ls_method)
1711 : CASE (ls_none)
1712 2 : settings%line_search_method = "NONE"
1713 : CASE (ls_2pnt)
1714 7597 : settings%line_search_method = "2PNT"
1715 : CASE (ls_3pnt)
1716 40 : settings%line_search_method = "3PNT"
1717 : CASE (ls_adapt)
1718 106 : settings%line_search_method = "ADPT"
1719 : CASE (ls_gold)
1720 12 : settings%line_search_method = "GOLD"
1721 12 : CALL section_vals_val_get(ot_section, "GOLD_TARGET", r_val=settings%gold_target)
1722 : CASE DEFAULT
1723 7757 : CPABORT("READ OTSCF LS: Value unknown")
1724 : END SELECT
1725 :
1726 7757 : CALL section_vals_val_get(ot_section, "PRECOND_SOLVER", i_val=settings%precond_solver_type)
1727 15490 : SELECT CASE (settings%precond_solver_type)
1728 : CASE (ot_precond_solver_default)
1729 7733 : settings%precond_solver_name = "DEFAULT"
1730 : CASE (ot_precond_solver_inv_chol)
1731 16 : settings%precond_solver_name = "INVERSE_CHOLESKY"
1732 : CASE (ot_precond_solver_direct)
1733 0 : settings%precond_solver_name = "DIRECT"
1734 : CASE (ot_precond_solver_update)
1735 6 : settings%precond_solver_name = "INVERSE_UPDATE"
1736 : CASE (ot_precond_solver_chebyshev)
1737 2 : settings%precond_solver_name = "CHEBYSHEV"
1738 : CASE DEFAULT
1739 7757 : CPABORT("READ OTSCF SOLVER: Value unknown")
1740 : END SELECT
1741 7757 : CALL section_vals_val_get(ot_section, "CHEBYSHEV_DEGREE", i_val=settings%chebyshev_degree)
1742 7757 : IF (settings%chebyshev_degree < 1 .OR. settings%chebyshev_degree > 100) THEN
1743 0 : CPABORT("READ OT CHEBYSHEV_DEGREE: Value must be between 1 and 100")
1744 : END IF
1745 : CALL section_vals_val_get(ot_section, "FERMI_LOW_RANK_MAX_RANK", &
1746 7757 : i_val=settings%fermi_low_rank_max_rank)
1747 7757 : IF (settings%fermi_low_rank_max_rank == 0 .OR. &
1748 : settings%fermi_low_rank_max_rank < -1) THEN
1749 0 : CPABORT("READ OT FERMI_LOW_RANK_MAX_RANK: Value must be -1 or a positive integer")
1750 : END IF
1751 :
1752 7757 : CALL section_vals_val_get(ot_section, "MAX_SCF_DIIS", i_val=settings%max_scf_diis)
1753 :
1754 : !If these values are negative we will set them "optimal" for a given precondtioner below
1755 7757 : CALL section_vals_val_get(ot_section, "STEPSIZE", r_val=settings%ds_min)
1756 : CALL section_vals_val_get(ot_section, "ENERGY_GAP", r_val=settings%energy_gap, &
1757 7757 : explicit=energy_gap_explicit)
1758 :
1759 7757 : CALL section_vals_val_get(ot_section, "PRECONDITIONER", i_val=settings%preconditioner_type)
1760 8489 : SELECT CASE (settings%preconditioner_type)
1761 : CASE (ot_precond_none)
1762 732 : settings%preconditioner_name = "NONE"
1763 732 : IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1764 732 : IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1765 : CASE (ot_precond_full_single)
1766 34 : settings%preconditioner_name = "FULL_SINGLE"
1767 34 : IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1768 34 : IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1769 : CASE (ot_precond_full_single_inverse)
1770 2994 : settings%preconditioner_name = "FULL_SINGLE_INVERSE"
1771 2994 : IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.08_dp
1772 2994 : IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1773 : CASE (ot_precond_full_all)
1774 2616 : settings%preconditioner_name = "FULL_ALL"
1775 2616 : IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1776 2616 : IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1777 : CASE (ot_precond_fermi_low_rank)
1778 12 : settings%preconditioner_name = "FERMI_LOW_RANK"
1779 12 : IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.12_dp
1780 12 : IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1781 : CASE (ot_precond_full_all_covariant)
1782 20 : settings%preconditioner_name = "FULL_ALL_COVARIANT"
1783 20 : IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1784 20 : IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
1785 : CASE (ot_precond_full_kinetic)
1786 1293 : settings%preconditioner_name = "FULL_KINETIC"
1787 1293 : IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1788 1293 : IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1789 : CASE (ot_precond_s_inverse)
1790 56 : settings%preconditioner_name = "FULL_S_INVERSE"
1791 56 : IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
1792 56 : IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
1793 : CASE DEFAULT
1794 7757 : CPABORT("READ OTSCF PRECONDITIONER: Value unknown")
1795 : END SELECT
1796 : IF (use_complex_kpoints .AND. &
1797 7757 : settings%preconditioner_type == ot_precond_full_single_inverse .AND. &
1798 2 : .NOT. energy_gap_explicit) settings%energy_gap = 0.20_dp
1799 : CALL section_vals_val_get(ot_section, "FERMI_LOW_RANK_BASE", &
1800 7757 : i_val=settings%low_rank_base, explicit=low_rank_base_explicit)
1801 15514 : SELECT CASE (settings%low_rank_base)
1802 : CASE (ot_low_rank_base_overlap)
1803 7757 : settings%low_rank_base_name = "OVERLAP_INVERSE"
1804 : CASE (ot_low_rank_base_lattice_fft)
1805 0 : settings%low_rank_base_name = "LATTICE_FFT"
1806 : CASE DEFAULT
1807 7757 : CPABORT("READ OT FERMI_LOW_RANK_BASE: Value unknown")
1808 : END SELECT
1809 : CALL section_vals_val_get(ot_section, "LATTICE_FFT", &
1810 7757 : i_val=settings%lattice_fft, explicit=lattice_fft_explicit)
1811 15494 : SELECT CASE (settings%lattice_fft)
1812 : CASE (ot_lattice_fft_off)
1813 7737 : settings%lattice_fft_name = "OFF"
1814 : CASE (ot_lattice_fft_on)
1815 14 : settings%lattice_fft_name = "ON"
1816 : CASE (ot_lattice_fft_auto)
1817 6 : settings%lattice_fft_name = "AUTO"
1818 : CASE DEFAULT
1819 7757 : CPABORT("READ OT LATTICE_FFT: Value unknown")
1820 : END SELECT
1821 : CALL section_vals_val_get(ot_section, "LATTICE_FFT_LOCAL_CELLS", &
1822 7757 : i_val=settings%lattice_fft_local_cells)
1823 7757 : IF (settings%lattice_fft_local_cells < 0) THEN
1824 0 : CPABORT("READ OT LATTICE_FFT_LOCAL_CELLS: Value must not be negative")
1825 : END IF
1826 7757 : IF (settings%low_rank_base == ot_low_rank_base_lattice_fft) THEN
1827 0 : IF (settings%preconditioner_type /= ot_precond_fermi_low_rank) THEN
1828 0 : CPABORT("FERMI_LOW_RANK_BASE LATTICE_FFT requires PRECONDITIONER FERMI_LOW_RANK")
1829 : END IF
1830 0 : IF (lattice_fft_explicit .AND. settings%lattice_fft /= ot_lattice_fft_on) THEN
1831 0 : CPABORT("FERMI_LOW_RANK_BASE LATTICE_FFT conflicts with LATTICE_FFT OFF or AUTO")
1832 : END IF
1833 0 : settings%lattice_fft = ot_lattice_fft_on
1834 0 : settings%lattice_fft_name = "ON"
1835 7757 : ELSE IF (low_rank_base_explicit) THEN
1836 0 : IF (settings%preconditioner_type /= ot_precond_fermi_low_rank) THEN
1837 0 : CPWARN("FERMI_LOW_RANK_BASE is ignored unless PRECONDITIONER FERMI_LOW_RANK is selected")
1838 0 : ELSE IF (lattice_fft_explicit .AND. settings%lattice_fft /= ot_lattice_fft_off) THEN
1839 0 : CPABORT("FERMI_LOW_RANK_BASE OVERLAP_INVERSE conflicts with LATTICE_FFT ON or AUTO")
1840 : END IF
1841 : END IF
1842 7757 : IF (settings%lattice_fft_local_cells > 0 .AND. &
1843 : settings%lattice_fft /= ot_lattice_fft_on) THEN
1844 0 : CPABORT("LATTICE_FFT_LOCAL_CELLS requires LATTICE_FFT ON")
1845 : END IF
1846 7757 : IF (use_complex_kpoints .AND. settings%lattice_fft_local_cells > 0) THEN
1847 : CALL cp_abort(__LOCATION__, &
1848 : "LATTICE_FFT_LOCAL_CELLS is a Gamma-point supercell approximation; "// &
1849 0 : "explicit K points already use native Bloch blocks")
1850 : END IF
1851 7757 : CALL section_vals_val_get(ot_section, "CHOLESKY", i_val=settings%cholesky_type)
1852 7757 : CALL section_vals_val_get(ot_section, "EPS_TAYLOR", r_val=settings%eps_taylor)
1853 7757 : CALL section_vals_val_get(ot_section, "MAX_TAYLOR", i_val=settings%max_taylor)
1854 7757 : CALL section_vals_val_get(ot_section, "ROTATION", l_val=settings%do_rotation)
1855 7757 : CALL section_vals_val_get(ot_section, "ENERGIES", l_val=settings%do_ener)
1856 : CALL section_vals_val_get(ot_section, "OCCUPATION_PRECONDITIONER", &
1857 7757 : l_val=settings%occupation_preconditioner)
1858 7757 : CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY", l_val=settings%add_nondiag_energy)
1859 : CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY_STRENGTH", &
1860 7757 : r_val=settings%nondiag_energy_strength)
1861 7757 : IF (settings%ot_method == "LBFG") THEN
1862 50 : IF (settings%ot_algorithm /= "TOD" .AND. settings%ot_algorithm /= "REF") THEN
1863 0 : CPABORT("MINIMIZER LBFGS requires ALGORITHM STRICT or IRAC")
1864 : END IF
1865 : END IF
1866 7757 : IF (settings%do_ener .AND. .NOT. use_complex_kpoints .AND. .NOT. use_eigensolver) THEN
1867 0 : CPABORT("OT%ENERGIES is currently supported only by the complex K-point Mermin path.")
1868 : END IF
1869 7757 : IF (use_eigensolver .AND. &
1870 : (settings%do_rotation .OR. settings%do_ener .OR. &
1871 : settings%occupation_preconditioner .OR. settings%add_nondiag_energy)) THEN
1872 : CALL cp_warn(__LOCATION__, &
1873 : "DIAGONALIZATION%OT ignores ROTATION, ENERGIES, "// &
1874 : "OCCUPATION_PRECONDITIONER, and NONDIAG_ENERGY because occupations "// &
1875 2 : "are assigned after eigenspace minimization.")
1876 2 : settings%do_rotation = .FALSE.
1877 2 : settings%do_ener = .FALSE.
1878 2 : settings%occupation_preconditioner = .FALSE.
1879 2 : settings%add_nondiag_energy = .FALSE.
1880 : END IF
1881 :
1882 : ! write OT output
1883 :
1884 7757 : IF (output_unit > 0) THEN
1885 3995 : WRITE (output_unit, '(/,A)') " ----------------------------------- OT ---------------------------------------"
1886 3995 : IF (settings%do_rotation) THEN
1887 165 : WRITE (output_unit, '(A)') " Allowing for rotations "
1888 : END IF
1889 3995 : IF (settings%do_ener) THEN
1890 44 : WRITE (output_unit, '(A,L2)') " Optimizing orbital energies "
1891 : END IF
1892 7 : SELECT CASE (settings%OT_METHOD)
1893 : CASE ("SD")
1894 7 : WRITE (output_unit, '(A)') " Minimizer : SD : steepest descent"
1895 : CASE ("CG")
1896 1295 : WRITE (output_unit, '(A)') " Minimizer : CG : conjugate gradient"
1897 : CASE ("DIIS")
1898 2660 : WRITE (output_unit, '(A)') " Minimizer : DIIS : direct inversion"
1899 2660 : WRITE (output_unit, '(A)') " in the iterative subspace"
1900 2660 : WRITE (output_unit, '(A,I3,A)') " using ", settings%diis_m, " DIIS vectors"
1901 2660 : IF (settings%safer_diis) THEN
1902 2660 : WRITE (output_unit, '(A,I3,A)') " safer DIIS on"
1903 : ELSE
1904 0 : WRITE (output_unit, '(A,I3,A)') " safer DIIS off"
1905 : END IF
1906 : CASE ("BROY")
1907 8 : WRITE (output_unit, '(A)') " Minimizer : BROYDEN : Broyden "
1908 8 : WRITE (output_unit, '(A,F16.8)') " BETA : ", settings%broyden_beta
1909 8 : WRITE (output_unit, '(A,F16.8)') " GAMMA : ", settings%broyden_gamma
1910 8 : WRITE (output_unit, '(A,F16.8)') " SIGMA : ", settings%broyden_sigma
1911 8 : WRITE (output_unit, '(A,I3,A)') " using : - ", &
1912 16 : settings%diis_m, " BROYDEN vectors"
1913 : CASE ("LBFG")
1914 25 : WRITE (output_unit, '(A)') " Minimizer : LBFGS : limited-memory BFGS"
1915 25 : WRITE (output_unit, '(A,I3,A)') " using : ", &
1916 50 : settings%diis_m, " secant pairs"
1917 25 : WRITE (output_unit, '(A,ES12.4)') " curvature tolerance : ", &
1918 50 : settings%lbfgs_curvature_tol
1919 25 : WRITE (output_unit, '(A,L7)') " damp weak curvature : ", &
1920 50 : settings%lbfgs_damping
1921 : CASE DEFAULT
1922 3995 : WRITE (output_unit, '(3A)') " Minimizer : ", settings%OT_METHOD, " : UNKNOWN"
1923 : END SELECT
1924 17 : SELECT CASE (settings%preconditioner_name)
1925 : CASE ("FULL_SINGLE")
1926 17 : WRITE (output_unit, '(A)') " Preconditioner : FULL_SINGLE : diagonalization based"
1927 : CASE ("FULL_SINGLE_INVERSE")
1928 1564 : WRITE (output_unit, '(A,/,A)') " Preconditioner : FULL_SINGLE_INVERSE : inversion of ", &
1929 3128 : " H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T"
1930 : CASE ("FULL_ALL")
1931 1338 : WRITE (output_unit, '(A)') " Preconditioner : FULL_ALL : diagonalization, state selective"
1932 : CASE ("FERMI_LOW_RANK")
1933 : WRITE (output_unit, '(A)') &
1934 6 : " Preconditioner : FERMI_LOW_RANK : rotationally covariant low-rank correction"
1935 : CASE ("FULL_ALL_COVARIANT")
1936 : WRITE (output_unit, '(A)') &
1937 10 : " Preconditioner : FULL_ALL_COVARIANT : rotation-covariant Sylvester inverse"
1938 : CASE ("FULL_KINETIC")
1939 666 : WRITE (output_unit, '(A)') " Preconditioner : FULL_KINETIC : inversion of T + eS"
1940 : CASE ("FULL_S_INVERSE")
1941 28 : WRITE (output_unit, '(A)') " Preconditioner : FULL_S_INVERSE : cholesky inversion of S"
1942 : CASE ("SPARSE_DIAG")
1943 : WRITE (output_unit, '(A)') &
1944 0 : " Preconditioner : SPARSE_DIAG : diagonal atomic block diagonalization"
1945 : CASE ("SPARSE_KINETIC")
1946 0 : WRITE (output_unit, '(A)') " Preconditioner : SPARSE_KINETIC : sparse linear solver for T + eS"
1947 : CASE ("NONE")
1948 366 : WRITE (output_unit, '(A)') " Preconditioner : NONE"
1949 : CASE DEFAULT
1950 3995 : WRITE (output_unit, '(3A)') " Preconditioner : ", settings%preconditioner_name, " : UNKNOWN"
1951 : END SELECT
1952 :
1953 3995 : IF (settings%preconditioner_type == ot_precond_fermi_low_rank) THEN
1954 6 : IF (use_complex_kpoints .AND. settings%lattice_fft /= ot_lattice_fft_off) THEN
1955 1 : WRITE (output_unit, '(A)') " Low-rank base : native K-point inverse of S(k)"
1956 5 : ELSE IF (settings%lattice_fft == ot_lattice_fft_auto) THEN
1957 0 : WRITE (output_unit, '(A)') " Low-rank base : LATTICE_FFT (AUTO)"
1958 5 : ELSE IF (settings%lattice_fft == ot_lattice_fft_on) THEN
1959 1 : WRITE (output_unit, '(A)') " Low-rank base : LATTICE_FFT"
1960 : ELSE
1961 4 : WRITE (output_unit, '(A,A)') " Low-rank base : ", TRIM(settings%low_rank_base_name)
1962 : END IF
1963 : END IF
1964 3995 : IF (use_complex_kpoints .AND. settings%lattice_fft /= ot_lattice_fft_off) THEN
1965 1 : WRITE (output_unit, '(A)') " Lattice FFT : native Bloch blocks (no additional FFT)"
1966 : ELSE
1967 3994 : WRITE (output_unit, '(A,A)') " Lattice FFT : ", TRIM(settings%lattice_fft_name)
1968 : END IF
1969 3995 : IF (settings%lattice_fft_local_cells > 0) THEN
1970 2 : WRITE (output_unit, '(A,I0)') " Local FFT cells: ", settings%lattice_fft_local_cells
1971 : END IF
1972 :
1973 3995 : WRITE (output_unit, '(A)') " Precond_solver : "//TRIM(settings%precond_solver_name)
1974 3995 : IF (settings%precond_solver_type == ot_precond_solver_chebyshev) THEN
1975 1 : WRITE (output_unit, '(A,I14)') " Chebyshev degree:", settings%chebyshev_degree
1976 : END IF
1977 3995 : IF (settings%preconditioner_type == ot_precond_fermi_low_rank) THEN
1978 6 : WRITE (output_unit, '(A,I14)') " Low-rank cap :", settings%fermi_low_rank_max_rank
1979 : END IF
1980 :
1981 3995 : IF (settings%OT_METHOD == "SD" .OR. settings%OT_METHOD == "CG" .OR. &
1982 : settings%OT_METHOD == "LBFG") THEN
1983 1286 : SELECT CASE (settings%line_search_method)
1984 : CASE ("2PNT")
1985 1286 : WRITE (output_unit, '(A)') " Line search : 2PNT : 2 energies, one gradient"
1986 : CASE ("3PNT")
1987 18 : WRITE (output_unit, '(A)') " Line search : 3PNT : 3 energies"
1988 : CASE ("GOLD")
1989 6 : WRITE (output_unit, '(A)') " Line search : GOLD : bracketing and golden section search"
1990 6 : WRITE (output_unit, '(A,F14.8)') " target rel accuracy : ", settings%gold_target
1991 : CASE ("NONE")
1992 1 : WRITE (output_unit, '(A)') " Line search : NONE"
1993 : CASE DEFAULT
1994 3995 : WRITE (output_unit, '(3A)') " Line search : ", settings%line_search_method, " : UNKNOWN"
1995 : END SELECT
1996 : END IF
1997 3995 : WRITE (output_unit, '(A,F14.8,T49,A,F14.8)') " stepsize :", settings%ds_min, &
1998 7990 : " energy_gap :", settings%energy_gap
1999 3995 : IF (settings%ot_algorithm == 'TOD') THEN
2000 3640 : WRITE (output_unit, '(A,E14.5,T49,A,I14)') " eps_taylor :", settings%eps_taylor, &
2001 7280 : " max_taylor :", settings%max_taylor
2002 : END IF
2003 3995 : IF (settings%ot_algorithm == 'REF') THEN
2004 355 : WRITE (output_unit, '(A,1X,A,T49,A,I14)') " ortho_irac :", settings%ortho_irac, &
2005 710 : " irac_degree :", settings%irac_degree
2006 355 : WRITE (output_unit, '(A,I14,T49,A,E14.5)') " max_irac :", settings%max_irac, &
2007 710 : " eps_irac :", settings%eps_irac
2008 355 : WRITE (output_unit, '(A,E14.5,T49,A,E10.3)') " eps_irac_switch:", settings%eps_irac_switch, &
2009 710 : " eps_irac_quick_exit:", settings%eps_irac_quick_exit
2010 355 : WRITE (output_unit, '(A,L2)') " on_the_fly_loc :", settings%on_the_fly_loc
2011 : END IF
2012 3995 : WRITE (output_unit, '(A)') " ----------------------------------- OT ---------------------------------------"
2013 : WRITE (UNIT=output_unit, &
2014 : FMT="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
2015 3995 : "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
2016 7990 : REPEAT("-", 78)
2017 : END IF
2018 :
2019 7757 : CALL timestop(handle)
2020 :
2021 7757 : END SUBROUTINE ot_readwrite_input
2022 :
2023 0 : END MODULE qs_ot_types
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