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qs_ot_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief orbital transformations
10!> \par History
11!> Added Taylor expansion based computation of the matrix functions (01.2004)
12!> added additional rotation variables for non-equivalent occupied orbs (08.2004)
13!> \author Joost VandeVondele (06.2002)
14! **************************************************************************************************
15MODULE qs_ot_types
16 USE bibliography, ONLY: vandevondele2003,&
17 weber2008,&
18 cite_reference
19 USE cp_blacs_env, ONLY: cp_blacs_env_release,&
20 cp_blacs_env_type
21 USE cp_dbcsr_api, ONLY: dbcsr_init_p,&
22 dbcsr_p_type,&
23 dbcsr_release_p,&
24 dbcsr_set,&
25 dbcsr_type,&
26 dbcsr_type_no_symmetry
27 USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,&
28 cp_dbcsr_m_by_n_from_template,&
29 dbcsr_allocate_matrix_set,&
30 dbcsr_deallocate_matrix_set
31 USE cp_fm_struct, ONLY: cp_fm_struct_get,&
32 cp_fm_struct_type
33 USE input_constants, ONLY: &
34 cholesky_reduce, ls_2pnt, ls_3pnt, ls_adapt, ls_gold, ls_none, ot_algo_irac, &
35 ot_algo_taylor_or_diag, ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, &
36 ot_mini_diis, ot_mini_sd, ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, &
37 ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
38 ot_precond_s_inverse, ot_precond_solver_default, ot_precond_solver_direct, &
39 ot_precond_solver_inv_chol, ot_precond_solver_update
40 USE input_section_types, ONLY: section_vals_type,&
41 section_vals_val_get
42 USE kinds, ONLY: dp
43 USE message_passing, ONLY: mp_para_env_release,&
44 mp_para_env_type
45 USE preconditioner_types, ONLY: preconditioner_type
46#include "./base/base_uses.f90"
47
48 IMPLICIT NONE
49
50 PRIVATE
51
52 PUBLIC :: qs_ot_type
53 PUBLIC :: qs_ot_settings_type
54 PUBLIC :: qs_ot_destroy
55 PUBLIC :: qs_ot_allocate
56 PUBLIC :: qs_ot_init
57 PUBLIC :: qs_ot_settings_init
58 PUBLIC :: ot_readwrite_input
59
60! **************************************************************************************************
61!> \brief notice, this variable needs to be copyable, needed for spins as e.g. in qs_ot_scf
62! **************************************************************************************************
63 TYPE qs_ot_settings_type
64 LOGICAL :: do_rotation = .false., do_ener = .false.
65 LOGICAL :: ks = .false.
66 CHARACTER(LEN=4) :: ot_method = ""
67 CHARACTER(LEN=3) :: ot_algorithm = ""
68 CHARACTER(LEN=4) :: line_search_method = ""
69 CHARACTER(LEN=20) :: preconditioner_name = ""
70 INTEGER :: preconditioner_type = -1
71 INTEGER :: cholesky_type = -1
72 INTEGER :: ot_state = 0
73 CHARACTER(LEN=20) :: precond_solver_name = ""
74 INTEGER :: precond_solver_type = -1
75 LOGICAL :: safer_diis = .false.
76 REAL(kind=dp) :: ds_min = -1.0_dp
77 REAL(kind=dp) :: energy_gap = -1.0_dp
78 INTEGER :: diis_m = -1
79 INTEGER :: max_scf_diis = 0
80 REAL(kind=dp) :: gold_target = -1.0_dp
81 REAL(kind=dp) :: eps_taylor = -1.0_dp ! minimum accuracy of Taylor expansion
82 INTEGER :: max_taylor = -1 ! maximum order of Taylor expansion before switching to diagonalization
83 INTEGER :: irac_degree = -1 ! used to control the refinement polynomial degree
84 INTEGER :: max_irac = -1 ! maximum number of iteration for refinement
85 REAL(kind=dp) :: eps_irac = -1.0_dp ! target accuracy for refinement
86 REAL(kind=dp) :: eps_irac_quick_exit = -1.0_dp
87 REAL(kind=dp) :: eps_irac_filter_matrix = -1.0_dp
88 REAL(kind=dp) :: eps_irac_switch = -1.0_dp
89 LOGICAL :: on_the_fly_loc = .false.
90 CHARACTER(LEN=4) :: ortho_irac = ""
91 LOGICAL :: occupation_preconditioner = .false., add_nondiag_energy = .false.
92 REAL(kind=dp) :: nondiag_energy_strength = -1.0_dp
93 REAL(kind=dp) :: broyden_beta = -1.0_dp, broyden_gamma = -1.0_dp, broyden_sigma = -1.0_dp
94 REAL(kind=dp) :: broyden_eta = -1.0_dp, broyden_omega = -1.0_dp, broyden_sigma_decrease = -1.0_dp
95 REAL(kind=dp) :: broyden_sigma_min = -1.0_dp
96 LOGICAL :: broyden_forget_history = .false., broyden_adaptive_sigma = .false.
97 LOGICAL :: broyden_enable_flip = .false.
98 END TYPE qs_ot_settings_type
99
100! **************************************************************************************************
101 TYPE qs_ot_type
102 ! this sets the method to be used
103 TYPE(qs_ot_settings_type) :: settings = qs_ot_settings_type()
104 LOGICAL :: restricted = .false.
105
106 ! first part of the variables, for occupied subspace invariant optimisation
107
108 ! add a preconditioner matrix. should be symmetric and positive definite
109 ! the type of this matrix might change in the future
110 TYPE(preconditioner_type), POINTER :: preconditioner => null()
111
112 ! these will/might change during iterations
113
114 ! OT / TOD
115 TYPE(dbcsr_type), POINTER :: matrix_p => null()
116 TYPE(dbcsr_type), POINTER :: matrix_r => null()
117 TYPE(dbcsr_type), POINTER :: matrix_sinp => null()
118 TYPE(dbcsr_type), POINTER :: matrix_cosp => null()
119 TYPE(dbcsr_type), POINTER :: matrix_sinp_b => null()
120 TYPE(dbcsr_type), POINTER :: matrix_cosp_b => null()
121 TYPE(dbcsr_type), POINTER :: matrix_buf1 => null()
122 TYPE(dbcsr_type), POINTER :: matrix_buf2 => null()
123 TYPE(dbcsr_type), POINTER :: matrix_buf3 => null()
124 TYPE(dbcsr_type), POINTER :: matrix_buf4 => null()
125 TYPE(dbcsr_type), POINTER :: matrix_os => null()
126 TYPE(dbcsr_type), POINTER :: matrix_buf1_ortho => null()
127 TYPE(dbcsr_type), POINTER :: matrix_buf2_ortho => null()
128
129 REAL(kind=dp), DIMENSION(:), POINTER :: evals => null()
130 REAL(kind=dp), DIMENSION(:), POINTER :: dum => null()
131
132 ! matrix os valid
133 LOGICAL :: os_valid = .false.
134
135 ! for efficient/parallel writing to the blacs_matrix
136 TYPE(mp_para_env_type), POINTER :: para_env => null()
137 TYPE(cp_blacs_env_type), POINTER :: blacs_env => null()
138
139 ! mo-like vectors
140 TYPE(dbcsr_type), POINTER :: matrix_c0 => null(), matrix_sc0 => null(), matrix_psc0 => null()
141
142 ! OT / IR
143 TYPE(dbcsr_type), POINTER :: buf1_k_k_nosym => null(), buf2_k_k_nosym => null(), &
144 buf3_k_k_nosym => null(), buf4_k_k_nosym => null(), &
145 buf1_k_k_sym => null(), buf2_k_k_sym => null(), &
146 buf3_k_k_sym => null(), buf4_k_k_sym => null(), &
147 p_k_k_sym => null(), buf1_n_k => null(), buf1_n_k_dp => null()
148
149 ! only here for the ease of programming. These will have to be supplied
150 ! explicitly at all times
151 TYPE(dbcsr_type), POINTER :: matrix_x => null(), matrix_sx => null(), matrix_gx => null()
152 TYPE(dbcsr_type), POINTER :: matrix_dx => null(), matrix_gx_old => null()
153
154 LOGICAL :: use_gx_old = .false., use_dx = .false.
155
156 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h_e => null(), matrix_h_x => null()
157
158 REAL(kind=dp), DIMENSION(:, :), POINTER :: ls_diis => null()
159 REAL(kind=dp), DIMENSION(:, :), POINTER :: lss_diis => null()
160 REAL(kind=dp), DIMENSION(:), POINTER :: c_diis => null()
161 REAL(kind=dp), DIMENSION(:), POINTER :: c_broy => null()
162 REAL(kind=dp), DIMENSION(:), POINTER :: energy_h => null()
163 INTEGER, DIMENSION(:), POINTER :: ipivot => null()
164
165 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
166 INTEGER :: line_search_left = -1, line_search_right = -1, line_search_mid = -1
167 INTEGER :: line_search_count = -1
168 LOGICAL :: line_search_might_be_done = .false.
169 REAL(kind=dp) :: delta = -1.0_dp, gnorm = -1.0_dp, gnorm_old = -1.0_dp, etotal = -1.0_dp, gradient = -1.0_dp
170 LOGICAL :: energy_only = .false.
171 INTEGER :: diis_iter = -1
172 CHARACTER(LEN=8) :: ot_method_full = ""
173 INTEGER :: ot_count = -1
174 REAL(kind=dp) :: ds_min = -1.0_dp
175 REAL(kind=dp) :: broyden_adaptive_sigma = -1.0_dp
176
177 LOGICAL :: do_taylor = .false.
178 INTEGER :: taylor_order = -1
179 REAL(kind=dp) :: largest_eval_upper_bound = -1.0_dp
180
181 ! second part of the variables, if an explicit rotation is required as well
182 TYPE(dbcsr_type), POINTER :: rot_mat_u => null() ! rotation matrix
183 TYPE(dbcsr_type), POINTER :: rot_mat_x => null() ! antisymmetric matrix that parametrises rot_matrix_u
184 TYPE(dbcsr_type), POINTER :: rot_mat_dedu => null() ! derivative of the total energy wrt to u
185 TYPE(dbcsr_type), POINTER :: rot_mat_chc => null() ! for convencience, the matrix c^T H c
186
187 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_e => null()
188 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_x => null()
189 TYPE(dbcsr_type), POINTER :: rot_mat_gx => null()
190 TYPE(dbcsr_type), POINTER :: rot_mat_gx_old => null()
191 TYPE(dbcsr_type), POINTER :: rot_mat_dx => null()
192
193 REAL(kind=dp), DIMENSION(:), POINTER :: rot_mat_evals => null()
194 TYPE(dbcsr_type), POINTER :: rot_mat_evec_re => null()
195 TYPE(dbcsr_type), POINTER :: rot_mat_evec_im => null()
196
197 ! third part of the variables, if we need to optimize orbital energies
198 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_x => null()
199 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_dx => null()
200 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_gx => null()
201 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_gx_old => null()
202 REAL(kind=dp), POINTER, DIMENSION(:, :) :: ener_h_e => null()
203 REAL(kind=dp), POINTER, DIMENSION(:, :) :: ener_h_x => null()
204 END TYPE qs_ot_type
205
206 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'qs_ot_types'
207
208CONTAINS
209
210! **************************************************************************************************
211!> \brief sets default values for the settings type
212!> \param settings ...
213!> \par History
214!> 10.2004 created [Joost VandeVondele]
215! **************************************************************************************************
216 SUBROUTINE qs_ot_settings_init(settings)
217 TYPE(qs_ot_settings_type) :: settings
218
219 settings%ot_method = "CG"
220 settings%ot_algorithm = "TOD"
221 settings%diis_m = 7
222 settings%preconditioner_name = "FULL_KINETIC"
223 settings%preconditioner_type = ot_precond_full_kinetic
224 settings%cholesky_type = cholesky_reduce
225 settings%precond_solver_name = "CHOLESKY_INVERSE"
226 settings%precond_solver_type = ot_precond_solver_inv_chol
227 settings%line_search_method = "2PNT"
228 settings%ds_min = 0.15_dp
229 settings%safer_diis = .true.
230 settings%energy_gap = 0.2_dp
231 settings%eps_taylor = 1.0e-16_dp
232 settings%max_taylor = 4
233 settings%gold_target = 0.01_dp
234 settings%do_rotation = .false.
235 settings%do_ener = .false.
236 settings%irac_degree = 4
237 settings%max_irac = 50
238 settings%max_scf_diis = 0
239 settings%eps_irac = 1.0e-10_dp
240 settings%eps_irac_quick_exit = 1.0e-5_dp
241 settings%eps_irac_switch = 1.0e-2
242 settings%eps_irac_filter_matrix = 0.0_dp
243 settings%on_the_fly_loc = .false.
244 settings%ortho_irac = "CHOL"
245 settings%ks = .true.
246 settings%occupation_preconditioner = .false.
247 settings%add_nondiag_energy = .false.
248 settings%nondiag_energy_strength = 0.0_dp
249
250 END SUBROUTINE qs_ot_settings_init
251
252! **************************************************************************************************
253!> \brief init matrices, needs c0 and sc0 so that c0*sc0=1
254!> \param qs_ot_env ...
255! **************************************************************************************************
256 SUBROUTINE qs_ot_init(qs_ot_env)
257 TYPE(qs_ot_type) :: qs_ot_env
258
259 qs_ot_env%OT_energy(:) = 0.0_dp
260 qs_ot_env%OT_pos(:) = 0.0_dp
261 qs_ot_env%OT_grad(:) = 0.0_dp
262 qs_ot_env%line_search_count = 0
263
264 qs_ot_env%energy_only = .false.
265 qs_ot_env%gnorm_old = 1.0_dp
266 qs_ot_env%diis_iter = 0
267 qs_ot_env%ds_min = qs_ot_env%settings%ds_min
268 qs_ot_env%os_valid = .false.
269
270 CALL dbcsr_set(qs_ot_env%matrix_gx, 0.0_dp)
271
272 IF (qs_ot_env%use_dx) THEN
273 CALL dbcsr_set(qs_ot_env%matrix_dx, 0.0_dp)
274 END IF
275
276 IF (qs_ot_env%use_gx_old) THEN
277 CALL dbcsr_set(qs_ot_env%matrix_gx_old, 0.0_dp)
278 END IF
279
280 IF (qs_ot_env%settings%do_rotation) THEN
281 CALL dbcsr_set(qs_ot_env%rot_mat_gx, 0.0_dp)
282 IF (qs_ot_env%use_dx) THEN
283 CALL dbcsr_set(qs_ot_env%rot_mat_dx, 0.0_dp)
284 END IF
285 IF (qs_ot_env%use_gx_old) THEN
286 CALL dbcsr_set(qs_ot_env%rot_mat_gx_old, 0.0_dp)
287 END IF
288 END IF
289 IF (qs_ot_env%settings%do_ener) THEN
290 qs_ot_env%ener_gx(:) = 0.0_dp
291 IF (qs_ot_env%use_dx) THEN
292 qs_ot_env%ener_dx(:) = 0.0_dp
293 END IF
294 IF (qs_ot_env%use_gx_old) THEN
295 qs_ot_env%ener_gx_old(:) = 0.0_dp
296 END IF
297 END IF
298
299 END SUBROUTINE qs_ot_init
300
301! **************************************************************************************************
302!> \brief allocates the data in qs_ot_env, for a calculation with fm_struct_ref
303!> ortho_k allows for specifying an additional orthogonal subspace (i.e. c will
304!> be kept orthogonal provided c0 was, used in qs_ot_eigensolver)
305!> \param qs_ot_env ...
306!> \param matrix_s ...
307!> \param fm_struct_ref ...
308!> \param ortho_k ...
309! **************************************************************************************************
310 SUBROUTINE qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k)
311 TYPE(qs_ot_type) :: qs_ot_env
312 TYPE(dbcsr_type), POINTER :: matrix_s
313 TYPE(cp_fm_struct_type), POINTER :: fm_struct_ref
314 INTEGER, OPTIONAL :: ortho_k
315
316 INTEGER :: i, k, m_diis, my_ortho_k, n, ncoef
317 TYPE(cp_blacs_env_type), POINTER :: context
318 TYPE(mp_para_env_type), POINTER :: para_env
319
320 CALL cite_reference(vandevondele2003)
321
322 NULLIFY (qs_ot_env%preconditioner)
323 NULLIFY (qs_ot_env%matrix_psc0)
324 NULLIFY (qs_ot_env%para_env)
325 NULLIFY (qs_ot_env%blacs_env)
326
327 CALL cp_fm_struct_get(fm_struct_ref, nrow_global=n, ncol_global=k, &
328 para_env=para_env, context=context)
329
330 qs_ot_env%para_env => para_env
331 qs_ot_env%blacs_env => context
332 CALL para_env%retain()
333 CALL context%retain()
334
335 IF (PRESENT(ortho_k)) THEN
336 my_ortho_k = ortho_k
337 ELSE
338 my_ortho_k = k
339 END IF
340
341 m_diis = qs_ot_env%settings%diis_m
342
343 qs_ot_env%use_gx_old = .false.
344 qs_ot_env%use_dx = .false.
345
346 SELECT CASE (qs_ot_env%settings%ot_method)
347 CASE ("SD")
348 ! nothing
349 CASE ("CG")
350 qs_ot_env%use_gx_old = .true.
351 qs_ot_env%use_dx = .true.
352 CASE ("DIIS", "BROY")
353 IF (m_diis < 1) cpabort("m_diis less than one")
354 CASE DEFAULT
355 cpabort("Unknown option")
356 END SELECT
357
358 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
359 qs_ot_env%settings%ot_method == "BROY") THEN
360 ALLOCATE (qs_ot_env%ls_diis(m_diis + 1, m_diis + 1))
361 qs_ot_env%ls_diis = 0.0_dp
362 ALLOCATE (qs_ot_env%lss_diis(m_diis + 1, m_diis + 1))
363 ALLOCATE (qs_ot_env%c_diis(m_diis + 1))
364 ALLOCATE (qs_ot_env%c_broy(m_diis))
365 ALLOCATE (qs_ot_env%energy_h(m_diis))
366 ALLOCATE (qs_ot_env%ipivot(m_diis + 1))
367 END IF
368
369 ALLOCATE (qs_ot_env%evals(k))
370 ALLOCATE (qs_ot_env%dum(k))
371
372 NULLIFY (qs_ot_env%matrix_os)
373 NULLIFY (qs_ot_env%matrix_buf1_ortho)
374 NULLIFY (qs_ot_env%matrix_buf2_ortho)
375 NULLIFY (qs_ot_env%matrix_p)
376 NULLIFY (qs_ot_env%matrix_r)
377 NULLIFY (qs_ot_env%matrix_sinp)
378 NULLIFY (qs_ot_env%matrix_cosp)
379 NULLIFY (qs_ot_env%matrix_sinp_b)
380 NULLIFY (qs_ot_env%matrix_cosp_b)
381 NULLIFY (qs_ot_env%matrix_buf1)
382 NULLIFY (qs_ot_env%matrix_buf2)
383 NULLIFY (qs_ot_env%matrix_buf3)
384 NULLIFY (qs_ot_env%matrix_buf4)
385 NULLIFY (qs_ot_env%matrix_c0)
386 NULLIFY (qs_ot_env%matrix_sc0)
387 NULLIFY (qs_ot_env%matrix_x)
388 NULLIFY (qs_ot_env%matrix_sx)
389 NULLIFY (qs_ot_env%matrix_gx)
390 NULLIFY (qs_ot_env%matrix_gx_old)
391 NULLIFY (qs_ot_env%matrix_dx)
392 NULLIFY (qs_ot_env%buf1_k_k_nosym)
393 NULLIFY (qs_ot_env%buf2_k_k_nosym)
394 NULLIFY (qs_ot_env%buf3_k_k_nosym)
395 NULLIFY (qs_ot_env%buf4_k_k_nosym)
396 NULLIFY (qs_ot_env%buf1_k_k_sym)
397 NULLIFY (qs_ot_env%buf2_k_k_sym)
398 NULLIFY (qs_ot_env%buf3_k_k_sym)
399 NULLIFY (qs_ot_env%buf4_k_k_sym)
400 NULLIFY (qs_ot_env%buf1_n_k)
401 NULLIFY (qs_ot_env%buf1_n_k_dp)
402 NULLIFY (qs_ot_env%p_k_k_sym)
403
404 ! COMMON MATRICES
405 CALL dbcsr_init_p(qs_ot_env%matrix_c0)
406 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0, template=matrix_s, n=k, &
407 sym=dbcsr_type_no_symmetry)
408
409 CALL dbcsr_init_p(qs_ot_env%matrix_sc0)
410 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0, template=matrix_s, n=my_ortho_k, &
411 sym=dbcsr_type_no_symmetry)
412
413 CALL dbcsr_init_p(qs_ot_env%matrix_x)
414 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x, template=matrix_s, n=k, &
415 sym=dbcsr_type_no_symmetry)
416
417 CALL dbcsr_init_p(qs_ot_env%matrix_sx)
418 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx, template=matrix_s, n=k, &
419 sym=dbcsr_type_no_symmetry)
420
421 CALL dbcsr_init_p(qs_ot_env%matrix_gx)
422 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx, template=matrix_s, n=k, &
423 sym=dbcsr_type_no_symmetry)
424
425 IF (qs_ot_env%use_dx) THEN
426 CALL dbcsr_init_p(qs_ot_env%matrix_dx)
427 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx, template=matrix_s, n=k, &
428 sym=dbcsr_type_no_symmetry)
429 END IF
430
431 IF (qs_ot_env%use_gx_old) THEN
432 CALL dbcsr_init_p(qs_ot_env%matrix_gx_old)
433 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_old, template=matrix_s, n=k, &
434 sym=dbcsr_type_no_symmetry)
435 END IF
436
437 SELECT CASE (qs_ot_env%settings%ot_algorithm)
438 CASE ("TOD")
439 CALL dbcsr_init_p(qs_ot_env%matrix_p)
440 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_p, template=matrix_s, m=k, n=k, &
441 sym=dbcsr_type_no_symmetry)
442
443 CALL dbcsr_init_p(qs_ot_env%matrix_r)
444 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_r, template=matrix_s, m=k, n=k, &
445 sym=dbcsr_type_no_symmetry)
446
447 CALL dbcsr_init_p(qs_ot_env%matrix_sinp)
448 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp, template=matrix_s, m=k, n=k, &
449 sym=dbcsr_type_no_symmetry)
450
451 CALL dbcsr_init_p(qs_ot_env%matrix_cosp)
452 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp, template=matrix_s, m=k, n=k, &
453 sym=dbcsr_type_no_symmetry)
454
455 CALL dbcsr_init_p(qs_ot_env%matrix_sinp_b)
456 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp_b, template=matrix_s, m=k, n=k, &
457 sym=dbcsr_type_no_symmetry)
458
459 CALL dbcsr_init_p(qs_ot_env%matrix_cosp_b)
460 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp_b, template=matrix_s, m=k, n=k, &
461 sym=dbcsr_type_no_symmetry)
462
463 CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
464 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
465 sym=dbcsr_type_no_symmetry)
466
467 CALL dbcsr_init_p(qs_ot_env%matrix_buf2)
468 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2, template=matrix_s, m=k, n=k, &
469 sym=dbcsr_type_no_symmetry)
470
471 CALL dbcsr_init_p(qs_ot_env%matrix_buf3)
472 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf3, template=matrix_s, m=k, n=k, &
473 sym=dbcsr_type_no_symmetry)
474
475 CALL dbcsr_init_p(qs_ot_env%matrix_buf4)
476 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf4, template=matrix_s, m=k, n=k, &
477 sym=dbcsr_type_no_symmetry)
478
479 CALL dbcsr_init_p(qs_ot_env%matrix_os)
480 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_os, template=matrix_s, m=my_ortho_k, n=my_ortho_k, &
481 sym=dbcsr_type_no_symmetry)
482
483 CALL dbcsr_init_p(qs_ot_env%matrix_buf1_ortho)
484 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1_ortho, template=matrix_s, m=my_ortho_k, n=k, &
485 sym=dbcsr_type_no_symmetry)
486
487 CALL dbcsr_init_p(qs_ot_env%matrix_buf2_ortho)
488 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2_ortho, template=matrix_s, m=my_ortho_k, n=k, &
489 sym=dbcsr_type_no_symmetry)
490
491 CASE ("REF")
492 CALL dbcsr_init_p(qs_ot_env%buf1_k_k_nosym)
493 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_nosym, template=matrix_s, m=k, n=k, &
494 sym=dbcsr_type_no_symmetry)
495
496 CALL dbcsr_init_p(qs_ot_env%buf2_k_k_nosym)
497 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_nosym, template=matrix_s, m=k, n=k, &
498 sym=dbcsr_type_no_symmetry)
499
500 CALL dbcsr_init_p(qs_ot_env%buf3_k_k_nosym)
501 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_k_k_nosym, template=matrix_s, m=k, n=k, &
502 sym=dbcsr_type_no_symmetry)
503
504 CALL dbcsr_init_p(qs_ot_env%buf4_k_k_nosym)
505 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_nosym, template=matrix_s, m=k, n=k, &
506 sym=dbcsr_type_no_symmetry)
507
508 ! It claims to be symmetric but to avoid dbcsr confusion nonsymmetric is kept
509 CALL dbcsr_init_p(qs_ot_env%buf1_k_k_sym)
510 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_sym, template=matrix_s, m=k, n=k, &
511 sym=dbcsr_type_no_symmetry)
512
513 CALL dbcsr_init_p(qs_ot_env%buf2_k_k_sym)
514 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_sym, template=matrix_s, m=k, n=k, &
515 sym=dbcsr_type_no_symmetry)
516
517 CALL dbcsr_init_p(qs_ot_env%buf3_k_k_sym)
518 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_k_k_sym, template=matrix_s, m=k, n=k, &
519 sym=dbcsr_type_no_symmetry)
520 !
521 CALL dbcsr_init_p(qs_ot_env%buf4_k_k_sym)
522 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_sym, template=matrix_s, m=k, n=k, &
523 sym=dbcsr_type_no_symmetry)
524 !
525 CALL dbcsr_init_p(qs_ot_env%p_k_k_sym)
526 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%p_k_k_sym, template=matrix_s, m=k, n=k, &
527 sym=dbcsr_type_no_symmetry)
528 !
529 CALL dbcsr_init_p(qs_ot_env%buf1_n_k)
530 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%buf1_n_k, template=matrix_s, n=k, &
531 sym=dbcsr_type_no_symmetry)
532 !
533 CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
534 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
535 sym=dbcsr_type_no_symmetry)
536
537 END SELECT
538
539 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
540 qs_ot_env%settings%ot_method == "BROY") THEN
541 NULLIFY (qs_ot_env%matrix_h_e)
542 NULLIFY (qs_ot_env%matrix_h_x)
543 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_e, m_diis)
544 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_x, m_diis)
545 DO i = 1, m_diis
546 CALL dbcsr_init_p(qs_ot_env%matrix_h_x(i)%matrix)
547 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_x(i)%matrix, template=matrix_s, n=k, &
548 sym=dbcsr_type_no_symmetry)
549
550 CALL dbcsr_init_p(qs_ot_env%matrix_h_e(i)%matrix)
551 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_e(i)%matrix, template=matrix_s, n=k, &
552 sym=dbcsr_type_no_symmetry)
553 END DO
554 END IF
555
556 NULLIFY (qs_ot_env%rot_mat_u, qs_ot_env%rot_mat_x, qs_ot_env%rot_mat_h_e, qs_ot_env%rot_mat_h_x, &
557 qs_ot_env%rot_mat_gx, qs_ot_env%rot_mat_gx_old, qs_ot_env%rot_mat_dx, &
558 qs_ot_env%rot_mat_evals, qs_ot_env%rot_mat_dedu, qs_ot_env%rot_mat_chc, &
559 qs_ot_env%rot_mat_evec_re, qs_ot_env%rot_mat_evec_im)
560
561 IF (qs_ot_env%settings%do_rotation) THEN
562 CALL dbcsr_init_p(qs_ot_env%rot_mat_u)
563 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_u, template=matrix_s, m=k, n=k, &
564 sym=dbcsr_type_no_symmetry)
565
566 CALL dbcsr_init_p(qs_ot_env%rot_mat_x)
567 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_x, template=matrix_s, m=k, n=k, &
568 sym=dbcsr_type_no_symmetry)
569
570 CALL dbcsr_init_p(qs_ot_env%rot_mat_dedu)
571 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dedu, template=matrix_s, m=k, n=k, &
572 sym=dbcsr_type_no_symmetry)
573
574 CALL dbcsr_init_p(qs_ot_env%rot_mat_chc)
575 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_chc, template=matrix_s, m=k, n=k, &
576 sym=dbcsr_type_no_symmetry)
577
578 IF (qs_ot_env%settings%ot_method == "DIIS") THEN
579 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_e, m_diis)
580 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_x, m_diis)
581 DO i = 1, m_diis
582 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_e(i)%matrix)
583 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_e(i)%matrix, template=matrix_s, m=k, n=k, &
584 sym=dbcsr_type_no_symmetry)
585
586 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_x(i)%matrix)
587 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_x(i)%matrix, template=matrix_s, m=k, n=k, &
588 sym=dbcsr_type_no_symmetry)
589 END DO
590 END IF
591
592 ALLOCATE (qs_ot_env%rot_mat_evals(k))
593 CALL dbcsr_init_p(qs_ot_env%rot_mat_evec_re)
594 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec_re, template=matrix_s, m=k, n=k, &
595 sym=dbcsr_type_no_symmetry)
596 CALL dbcsr_init_p(qs_ot_env%rot_mat_evec_im)
597 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec_im, template=matrix_s, m=k, n=k, &
598 sym=dbcsr_type_no_symmetry)
599
600 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx)
601 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx, template=matrix_s, m=k, n=k, &
602 sym=dbcsr_type_no_symmetry)
603
604 IF (qs_ot_env%use_gx_old) THEN
605 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_old)
606 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_old, template=matrix_s, m=k, n=k, &
607 sym=dbcsr_type_no_symmetry)
608 END IF
609
610 IF (qs_ot_env%use_dx) THEN
611 CALL dbcsr_init_p(qs_ot_env%rot_mat_dx)
612 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dx, template=matrix_s, m=k, n=k, &
613 sym=dbcsr_type_no_symmetry)
614 END IF
615
616 END IF
617
618 IF (qs_ot_env%settings%do_ener) THEN
619 ncoef = k
620 ALLOCATE (qs_ot_env%ener_x(ncoef))
621
622 IF (qs_ot_env%settings%ot_method == "DIIS") THEN
623 ALLOCATE (qs_ot_env%ener_h_e(m_diis, ncoef))
624 ALLOCATE (qs_ot_env%ener_h_x(m_diis, ncoef))
625 END IF
626
627 ALLOCATE (qs_ot_env%ener_gx(ncoef))
628
629 IF (qs_ot_env%use_gx_old) THEN
630 ALLOCATE (qs_ot_env%ener_gx_old(ncoef))
631 END IF
632
633 IF (qs_ot_env%use_dx) THEN
634 ALLOCATE (qs_ot_env%ener_dx(ncoef))
635 qs_ot_env%ener_dx = 0.0_dp
636 END IF
637 END IF
638
639 END SUBROUTINE qs_ot_allocate
640
641! **************************************************************************************************
642!> \brief deallocates data
643!> \param qs_ot_env ...
644! **************************************************************************************************
645 SUBROUTINE qs_ot_destroy(qs_ot_env)
646 TYPE(qs_ot_type) :: qs_ot_env
647
648 CALL mp_para_env_release(qs_ot_env%para_env)
649 CALL cp_blacs_env_release(qs_ot_env%blacs_env)
650
651 DEALLOCATE (qs_ot_env%evals)
652 DEALLOCATE (qs_ot_env%dum)
653
654 IF (ASSOCIATED(qs_ot_env%matrix_os)) CALL dbcsr_release_p(qs_ot_env%matrix_os)
655 IF (ASSOCIATED(qs_ot_env%matrix_p)) CALL dbcsr_release_p(qs_ot_env%matrix_p)
656 IF (ASSOCIATED(qs_ot_env%matrix_cosp)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp)
657 IF (ASSOCIATED(qs_ot_env%matrix_sinp)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp)
658 IF (ASSOCIATED(qs_ot_env%matrix_r)) CALL dbcsr_release_p(qs_ot_env%matrix_r)
659 IF (ASSOCIATED(qs_ot_env%matrix_cosp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp_b)
660 IF (ASSOCIATED(qs_ot_env%matrix_sinp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp_b)
661 IF (ASSOCIATED(qs_ot_env%matrix_buf1)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1)
662 IF (ASSOCIATED(qs_ot_env%matrix_buf2)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2)
663 IF (ASSOCIATED(qs_ot_env%matrix_buf3)) CALL dbcsr_release_p(qs_ot_env%matrix_buf3)
664 IF (ASSOCIATED(qs_ot_env%matrix_buf4)) CALL dbcsr_release_p(qs_ot_env%matrix_buf4)
665 IF (ASSOCIATED(qs_ot_env%matrix_buf1_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_ortho)
666 IF (ASSOCIATED(qs_ot_env%matrix_buf2_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_ortho)
667 IF (ASSOCIATED(qs_ot_env%matrix_c0)) CALL dbcsr_release_p(qs_ot_env%matrix_c0)
668 IF (ASSOCIATED(qs_ot_env%matrix_sc0)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0)
669 IF (ASSOCIATED(qs_ot_env%matrix_psc0)) CALL dbcsr_release_p(qs_ot_env%matrix_psc0)
670 IF (ASSOCIATED(qs_ot_env%matrix_x)) CALL dbcsr_release_p(qs_ot_env%matrix_x)
671 IF (ASSOCIATED(qs_ot_env%matrix_sx)) CALL dbcsr_release_p(qs_ot_env%matrix_sx)
672 IF (ASSOCIATED(qs_ot_env%matrix_gx)) CALL dbcsr_release_p(qs_ot_env%matrix_gx)
673 IF (ASSOCIATED(qs_ot_env%matrix_dx)) CALL dbcsr_release_p(qs_ot_env%matrix_dx)
674 IF (ASSOCIATED(qs_ot_env%matrix_gx_old)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_old)
675 IF (ASSOCIATED(qs_ot_env%buf1_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_nosym)
676 IF (ASSOCIATED(qs_ot_env%buf2_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_nosym)
677 IF (ASSOCIATED(qs_ot_env%buf3_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_nosym)
678 IF (ASSOCIATED(qs_ot_env%buf4_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_nosym)
679 IF (ASSOCIATED(qs_ot_env%p_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%p_k_k_sym)
680 IF (ASSOCIATED(qs_ot_env%buf1_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_sym)
681 IF (ASSOCIATED(qs_ot_env%buf2_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_sym)
682 IF (ASSOCIATED(qs_ot_env%buf3_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_sym)
683 IF (ASSOCIATED(qs_ot_env%buf4_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_sym)
684 IF (ASSOCIATED(qs_ot_env%buf1_n_k)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k)
685 IF (ASSOCIATED(qs_ot_env%buf1_n_k_dp)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k_dp)
686
687 IF (qs_ot_env%settings%ot_method == "DIIS" .OR. &
688 qs_ot_env%settings%ot_method == "BROY") THEN
689 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_x)
690 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_e)
691 DEALLOCATE (qs_ot_env%ls_diis)
692 DEALLOCATE (qs_ot_env%lss_diis)
693 DEALLOCATE (qs_ot_env%c_diis)
694 DEALLOCATE (qs_ot_env%c_broy)
695 DEALLOCATE (qs_ot_env%energy_h)
696 DEALLOCATE (qs_ot_env%ipivot)
697 END IF
698
699 IF (qs_ot_env%settings%do_rotation) THEN
700
701 IF (ASSOCIATED(qs_ot_env%rot_mat_u)) CALL dbcsr_release_p(qs_ot_env%rot_mat_u)
702 IF (ASSOCIATED(qs_ot_env%rot_mat_x)) CALL dbcsr_release_p(qs_ot_env%rot_mat_x)
703 IF (ASSOCIATED(qs_ot_env%rot_mat_dedu)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dedu)
704 IF (ASSOCIATED(qs_ot_env%rot_mat_chc)) CALL dbcsr_release_p(qs_ot_env%rot_mat_chc)
705
706 IF (qs_ot_env%settings%ot_method == "DIIS") THEN
707 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_x)
708 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_e)
709 END IF
710
711 DEALLOCATE (qs_ot_env%rot_mat_evals)
712 IF (ASSOCIATED(qs_ot_env%rot_mat_evec_re)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec_re)
713 IF (ASSOCIATED(qs_ot_env%rot_mat_evec_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec_im)
714 IF (ASSOCIATED(qs_ot_env%rot_mat_gx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx)
715 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_old)
716 IF (ASSOCIATED(qs_ot_env%rot_mat_dx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dx)
717 END IF
718
719 IF (qs_ot_env%settings%do_ener) THEN
720 DEALLOCATE (qs_ot_env%ener_x)
721 DEALLOCATE (qs_ot_env%ener_gx)
722 IF (qs_ot_env%settings%ot_method == "DIIS") THEN
723 DEALLOCATE (qs_ot_env%ener_h_x)
724 DEALLOCATE (qs_ot_env%ener_h_e)
725 END IF
726 IF (qs_ot_env%use_dx) THEN
727 DEALLOCATE (qs_ot_env%ener_dx)
728 END IF
729 IF (qs_ot_env%use_gx_old) THEN
730 DEALLOCATE (qs_ot_env%ener_gx_old)
731 END IF
732 END IF
733
734 END SUBROUTINE qs_ot_destroy
735
736! **************************************************************************************************
737!> \brief ...
738!> \param settings ...
739!> \param ot_section ...
740!> \param output_unit ...
741! **************************************************************************************************
742 SUBROUTINE ot_readwrite_input(settings, ot_section, output_unit)
743 TYPE(qs_ot_settings_type) :: settings
744 TYPE(section_vals_type), POINTER :: ot_section
745 INTEGER, INTENT(IN) :: output_unit
746
747 CHARACTER(len=*), PARAMETER :: routinen = 'ot_readwrite_input'
748
749 INTEGER :: handle, ls_method, ot_algorithm, &
750 ot_method, ot_ortho_irac
751
752 CALL timeset(routinen, handle)
753
754 ! choose algorithm
755 CALL section_vals_val_get(ot_section, "ALGORITHM", i_val=ot_algorithm)
756 SELECT CASE (ot_algorithm)
757 CASE (ot_algo_taylor_or_diag)
758 settings%ot_algorithm = "TOD"
759 CASE (ot_algo_irac)
760 CALL cite_reference(weber2008)
761 settings%ot_algorithm = "REF"
762 CASE DEFAULT
763 cpabort("Value unknown")
764 END SELECT
765
766 ! irac input
767 CALL section_vals_val_get(ot_section, "IRAC_DEGREE", i_val=settings%irac_degree)
768 IF (settings%irac_degree < 2 .OR. settings%irac_degree > 4) THEN
769 cpabort("READ OT IRAC_DEGREE: Value unknown")
770 END IF
771 CALL section_vals_val_get(ot_section, "MAX_IRAC", i_val=settings%max_irac)
772 IF (settings%max_irac < 1) THEN
773 cpabort("READ OT MAX_IRAC: VALUE MUST BE GREATER THAN ZERO")
774 END IF
775 CALL section_vals_val_get(ot_section, "EPS_IRAC_FILTER_MATRIX", r_val=settings%eps_irac_filter_matrix)
776 CALL section_vals_val_get(ot_section, "EPS_IRAC", r_val=settings%eps_irac)
777 IF (settings%eps_irac < 0.0_dp) THEN
778 cpabort("READ OT EPS_IRAC: VALUE MUST BE GREATER THAN ZERO")
779 END IF
780 CALL section_vals_val_get(ot_section, "EPS_IRAC_QUICK_EXIT", r_val=settings%eps_irac_quick_exit)
781 IF (settings%eps_irac_quick_exit < 0.0_dp) THEN
782 cpabort("READ OT EPS_IRAC_QUICK_EXIT: VALUE MUST BE GREATER THAN ZERO")
783 END IF
784
785 CALL section_vals_val_get(ot_section, "EPS_IRAC_SWITCH", r_val=settings%eps_irac_switch)
786 IF (settings%eps_irac_switch < 0.0_dp) THEN
787 cpabort("READ OT EPS_IRAC_SWITCH: VALUE MUST BE GREATER THAN ZERO")
788 END IF
789
790 CALL section_vals_val_get(ot_section, "ORTHO_IRAC", i_val=ot_ortho_irac)
791 SELECT CASE (ot_ortho_irac)
792 CASE (ot_chol_irac)
793 settings%ortho_irac = "CHOL"
794 CASE (ot_poly_irac)
795 settings%ortho_irac = "POLY"
796 CASE (ot_lwdn_irac)
797 settings%ortho_irac = "LWDN"
798 CASE DEFAULT
799 cpabort("READ OT ORTHO_IRAC: Value unknown")
800 END SELECT
801
802 CALL section_vals_val_get(ot_section, "ON_THE_FLY_LOC", l_val=settings%on_the_fly_loc)
803
804 CALL section_vals_val_get(ot_section, "MINIMIZER", i_val=ot_method)
805 ! overwrite input if ot_state is set
806 IF (settings%ot_state == 1) THEN
807 ot_method = ot_mini_diis
808 END IF
809 ! compatibility
810 SELECT CASE (ot_method)
811 CASE (ot_mini_sd)
812 settings%ot_method = "SD"
813 CASE (ot_mini_cg)
814 settings%ot_method = "CG"
815 CASE (ot_mini_diis)
816 settings%ot_method = "DIIS"
817 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
818 CASE (ot_mini_broyden)
819 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
820 CALL section_vals_val_get(ot_section, "BROYDEN_BETA", r_val=settings%broyden_beta)
821 CALL section_vals_val_get(ot_section, "BROYDEN_GAMMA", r_val=settings%broyden_gamma)
822 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA", r_val=settings%broyden_sigma)
823 CALL section_vals_val_get(ot_section, "BROYDEN_ETA", r_val=settings%broyden_eta)
824 CALL section_vals_val_get(ot_section, "BROYDEN_OMEGA", r_val=settings%broyden_omega)
825 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_DECREASE", r_val=settings%broyden_sigma_decrease)
826 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_MIN", r_val=settings%broyden_sigma_min)
827 CALL section_vals_val_get(ot_section, "BROYDEN_FORGET_HISTORY", l_val=settings%broyden_forget_history)
828 CALL section_vals_val_get(ot_section, "BROYDEN_ADAPTIVE_SIGMA", l_val=settings%broyden_adaptive_sigma)
829 CALL section_vals_val_get(ot_section, "BROYDEN_ENABLE_FLIP", l_val=settings%broyden_enable_flip)
830 settings%ot_method = "BROY"
831 CASE DEFAULT
832 cpabort("READ OTSCF MINIMIZER: Value unknown")
833 END SELECT
834 CALL section_vals_val_get(ot_section, "SAFER_DIIS", l_val=settings%safer_diis)
835 CALL section_vals_val_get(ot_section, "LINESEARCH", i_val=ls_method)
836 SELECT CASE (ls_method)
837 CASE (ls_none)
838 settings%line_search_method = "NONE"
839 CASE (ls_2pnt)
840 settings%line_search_method = "2PNT"
841 CASE (ls_3pnt)
842 settings%line_search_method = "3PNT"
843 CASE (ls_adapt)
844 settings%line_search_method = "ADPT"
845 CASE (ls_gold)
846 settings%line_search_method = "GOLD"
847 CALL section_vals_val_get(ot_section, "GOLD_TARGET", r_val=settings%gold_target)
848 CASE DEFAULT
849 cpabort("READ OTSCF LS: Value unknown")
850 END SELECT
851
852 CALL section_vals_val_get(ot_section, "PRECOND_SOLVER", i_val=settings%precond_solver_type)
853 SELECT CASE (settings%precond_solver_type)
854 CASE (ot_precond_solver_default)
855 settings%precond_solver_name = "DEFAULT"
856 CASE (ot_precond_solver_inv_chol)
857 settings%precond_solver_name = "INVERSE_CHOLESKY"
858 CASE (ot_precond_solver_direct)
859 settings%precond_solver_name = "DIRECT"
860 CASE (ot_precond_solver_update)
861 settings%precond_solver_name = "INVERSE_UPDATE"
862 CASE DEFAULT
863 cpabort("READ OTSCF SOLVER: Value unknown")
864 END SELECT
865
866 CALL section_vals_val_get(ot_section, "MAX_SCF_DIIS", i_val=settings%max_scf_diis)
867
868 !If these values are negative we will set them "optimal" for a given precondtioner below
869 CALL section_vals_val_get(ot_section, "STEPSIZE", r_val=settings%ds_min)
870 CALL section_vals_val_get(ot_section, "ENERGY_GAP", r_val=settings%energy_gap)
871
872 CALL section_vals_val_get(ot_section, "PRECONDITIONER", i_val=settings%preconditioner_type)
873 SELECT CASE (settings%preconditioner_type)
874 CASE (ot_precond_none)
875 settings%preconditioner_name = "NONE"
876 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
877 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
878 CASE (ot_precond_full_single)
879 settings%preconditioner_name = "FULL_SINGLE"
880 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
881 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
882 CASE (ot_precond_full_single_inverse)
883 settings%preconditioner_name = "FULL_SINGLE_INVERSE"
884 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.08_dp
885 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
886 CASE (ot_precond_full_all)
887 settings%preconditioner_name = "FULL_ALL"
888 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
889 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
890 CASE (ot_precond_full_kinetic)
891 settings%preconditioner_name = "FULL_KINETIC"
892 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
893 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
894 CASE (ot_precond_s_inverse)
895 settings%preconditioner_name = "FULL_S_INVERSE"
896 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
897 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
898 CASE DEFAULT
899 cpabort("READ OTSCF PRECONDITIONER: Value unknown")
900 END SELECT
901 CALL section_vals_val_get(ot_section, "CHOLESKY", i_val=settings%cholesky_type)
902 CALL section_vals_val_get(ot_section, "EPS_TAYLOR", r_val=settings%eps_taylor)
903 CALL section_vals_val_get(ot_section, "MAX_TAYLOR", i_val=settings%max_taylor)
904 CALL section_vals_val_get(ot_section, "ROTATION", l_val=settings%do_rotation)
905 CALL section_vals_val_get(ot_section, "ENERGIES", l_val=settings%do_ener)
906 CALL section_vals_val_get(ot_section, "OCCUPATION_PRECONDITIONER", &
907 l_val=settings%occupation_preconditioner)
908 CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY", l_val=settings%add_nondiag_energy)
909 CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY_STRENGTH", &
910 r_val=settings%nondiag_energy_strength)
911 ! not yet fully implemented
912 cpassert(.NOT. settings%do_ener)
913
914 ! write OT output
915
916 IF (output_unit > 0) THEN
917 WRITE (output_unit, '(/,A)') " ----------------------------------- OT ---------------------------------------"
918 IF (settings%do_rotation) THEN
919 WRITE (output_unit, '(A)') " Allowing for rotations "
920 END IF
921 IF (settings%do_ener) THEN
922 WRITE (output_unit, '(A,L2)') " Optimizing orbital energies "
923 END IF
924 SELECT CASE (settings%OT_METHOD)
925 CASE ("SD")
926 WRITE (output_unit, '(A)') " Minimizer : SD : steepest descent"
927 CASE ("CG")
928 WRITE (output_unit, '(A)') " Minimizer : CG : conjugate gradient"
929 CASE ("DIIS")
930 WRITE (output_unit, '(A)') " Minimizer : DIIS : direct inversion"
931 WRITE (output_unit, '(A)') " in the iterative subspace"
932 WRITE (output_unit, '(A,I3,A)') " using ", settings%diis_m, " DIIS vectors"
933 IF (settings%safer_diis) THEN
934 WRITE (output_unit, '(A,I3,A)') " safer DIIS on"
935 ELSE
936 WRITE (output_unit, '(A,I3,A)') " safer DIIS off"
937 END IF
938 CASE ("BROY")
939 WRITE (output_unit, '(A)') " Minimizer : BROYDEN : Broyden "
940 WRITE (output_unit, '(A,F16.8)') " BETA : ", settings%broyden_beta
941 WRITE (output_unit, '(A,F16.8)') " GAMMA : ", settings%broyden_gamma
942 WRITE (output_unit, '(A,F16.8)') " SIGMA : ", settings%broyden_sigma
943 WRITE (output_unit, '(A,I3,A)') " using : - ", &
944 settings%diis_m, " BROYDEN vectors"
945 CASE DEFAULT
946 WRITE (output_unit, '(3A)') " Minimizer : ", settings%OT_METHOD, " : UNKNOWN"
947 END SELECT
948 SELECT CASE (settings%preconditioner_name)
949 CASE ("FULL_SINGLE")
950 WRITE (output_unit, '(A)') " Preconditioner : FULL_SINGLE : diagonalization based"
951 CASE ("FULL_SINGLE_INVERSE")
952 WRITE (output_unit, '(A,/,A)') " Preconditioner : FULL_SINGLE_INVERSE : inversion of ", &
953 " H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T"
954 CASE ("FULL_ALL")
955 WRITE (output_unit, '(A)') " Preconditioner : FULL_ALL : diagonalization, state selective"
956 CASE ("FULL_KINETIC")
957 WRITE (output_unit, '(A)') " Preconditioner : FULL_KINETIC : inversion of T + eS"
958 CASE ("FULL_S_INVERSE")
959 WRITE (output_unit, '(A)') " Preconditioner : FULL_S_INVERSE : cholesky inversion of S"
960 CASE ("SPARSE_DIAG")
961 WRITE (output_unit, '(A)') &
962 " Preconditioner : SPARSE_DIAG : diagonal atomic block diagonalization"
963 CASE ("SPARSE_KINETIC")
964 WRITE (output_unit, '(A)') " Preconditioner : SPARSE_KINETIC : sparse linear solver for T + eS"
965 CASE ("NONE")
966 WRITE (output_unit, '(A)') " Preconditioner : NONE"
967 CASE DEFAULT
968 WRITE (output_unit, '(3A)') " Preconditioner : ", settings%preconditioner_name, " : UNKNOWN"
969 END SELECT
970
971 WRITE (output_unit, '(A)') " Precond_solver : "//trim(settings%precond_solver_name)
972
973 IF (settings%OT_METHOD == "SD" .OR. settings%OT_METHOD == "CG") THEN
974 SELECT CASE (settings%line_search_method)
975 CASE ("2PNT")
976 WRITE (output_unit, '(A)') " Line search : 2PNT : 2 energies, one gradient"
977 CASE ("3PNT")
978 WRITE (output_unit, '(A)') " Line search : 3PNT : 3 energies"
979 CASE ("GOLD")
980 WRITE (output_unit, '(A)') " Line search : GOLD : bracketing and golden section search"
981 WRITE (output_unit, '(A,F14.8)') " target rel accuracy : ", settings%gold_target
982 CASE ("NONE")
983 WRITE (output_unit, '(A)') " Line search : NONE"
984 CASE DEFAULT
985 WRITE (output_unit, '(3A)') " Line search : ", settings%line_search_method, " : UNKNOWN"
986 END SELECT
987 END IF
988 WRITE (output_unit, '(A,F14.8,T49,A,F14.8)') " stepsize :", settings%ds_min, &
989 " energy_gap :", settings%energy_gap
990 IF (settings%ot_algorithm == 'TOD') THEN
991 WRITE (output_unit, '(A,E14.5,T49,A,I14)') " eps_taylor :", settings%eps_taylor, &
992 " max_taylor :", settings%max_taylor
993 END IF
994 IF (settings%ot_algorithm == 'REF') THEN
995 WRITE (output_unit, '(A,1X,A,T49,A,I14)') " ortho_irac :", settings%ortho_irac, &
996 " irac_degree :", settings%irac_degree
997 WRITE (output_unit, '(A,I14,T49,A,E14.5)') " max_irac :", settings%max_irac, &
998 " eps_irac :", settings%eps_irac
999 WRITE (output_unit, '(A,E14.5,T49,A,E10.3)') " eps_irac_switch:", settings%eps_irac_switch, &
1000 " eps_irac_quick_exit:", settings%eps_irac_quick_exit
1001 WRITE (output_unit, '(A,L2)') " on_the_fly_loc :", settings%on_the_fly_loc
1002 END IF
1003 WRITE (output_unit, '(A)') " ----------------------------------- OT ---------------------------------------"
1004 WRITE (unit=output_unit, &
1005 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
1006 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
1007 repeat("-", 78)
1008 END IF
1009
1010 CALL timestop(handle)
1011
1012 END SUBROUTINE ot_readwrite_input
1013
1014END MODULE qs_ot_types
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2003
integer, save, public vandevondele2003
Definition bibliography.F:36
bibliography::weber2008
integer, save, public weber2008
Definition bibliography.F:36
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:222
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_row_template
subroutine, public cp_dbcsr_m_by_n_from_row_template(matrix, template, n, sym)
Utility function to create dbcsr matrix, m x n matrix (n arbitrary) with the same processor grid and ...
Definition cp_dbcsr_operations.F:935
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_template
subroutine, public cp_dbcsr_m_by_n_from_template(matrix, template, m, n, sym)
Utility function to create an arbitrary shaped dbcsr matrix with the same processor grid as the templ...
Definition cp_dbcsr_operations.F:892
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_get
subroutine, public cp_fm_struct_get(fmstruct, para_env, context, descriptor, ncol_block, nrow_block, nrow_global, ncol_global, first_p_pos, row_indices, col_indices, nrow_local, ncol_local, nrow_locals, ncol_locals, local_leading_dimension)
returns the values of various attributes of the matrix structure
Definition cp_fm_struct.F:444
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::ls_adapt
integer, parameter, public ls_adapt
Definition input_constants.F:526
input_constants::ot_chol_irac
integer, parameter, public ot_chol_irac
Definition input_constants.F:525
input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:526
input_constants::ot_algo_irac
integer, parameter, public ot_algo_irac
Definition input_constants.F:524
input_constants::ot_algo_taylor_or_diag
integer, parameter, public ot_algo_taylor_or_diag
Definition input_constants.F:524
input_constants::ot_poly_irac
integer, parameter, public ot_poly_irac
Definition input_constants.F:525
input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:523
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:528
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:202
input_constants::ot_mini_diis
integer, parameter, public ot_mini_diis
Definition input_constants.F:523
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:535
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:528
input_constants::ot_precond_solver_inv_chol
integer, parameter, public ot_precond_solver_inv_chol
Definition input_constants.F:535
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:528
input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:526
input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:526
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:528
input_constants::ot_lwdn_irac
integer, parameter, public ot_lwdn_irac
Definition input_constants.F:525
input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:526
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:959
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:528
input_constants::ot_mini_broyden
integer, parameter, public ot_mini_broyden
Definition input_constants.F:523
input_constants::ot_precond_solver_update
integer, parameter, public ot_precond_solver_update
Definition input_constants.F:535
input_constants::ot_mini_sd
integer, parameter, public ot_mini_sd
Definition input_constants.F:523
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:528
input_constants::ot_precond_solver_direct
integer, parameter, public ot_precond_solver_direct
Definition input_constants.F:535
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
message_passing::mp_para_env_release
subroutine, public mp_para_env_release(para_env)
releases the para object (to be called when you don't want anymore the shared copy of this object)
Definition message_passing.F:2014
preconditioner_types
types of preconditioners
Definition preconditioner_types.F:14
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
qs_ot_types
orbital transformations
Definition qs_ot_types.F:15
qs_ot_types::qs_ot_init
subroutine, public qs_ot_init(qs_ot_env)
init matrices, needs c0 and sc0 so that c0*sc0=1
Definition qs_ot_types.F:257
qs_ot_types::qs_ot_allocate
subroutine, public qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k)
allocates the data in qs_ot_env, for a calculation with fm_struct_ref ortho_k allows for specifying a...
Definition qs_ot_types.F:311
qs_ot_types::qs_ot_settings_init
subroutine, public qs_ot_settings_init(settings)
sets default values for the settings type
Definition qs_ot_types.F:217
qs_ot_types::qs_ot_destroy
subroutine, public qs_ot_destroy(qs_ot_env)
deallocates data
Definition qs_ot_types.F:646
qs_ot_types::ot_readwrite_input
subroutine, public ot_readwrite_input(settings, ot_section, output_unit)
...
Definition qs_ot_types.F:743
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
preconditioner_types::preconditioner_type
Definition preconditioner_types.F:42
qs_ot_types::qs_ot_settings_type
notice, this variable needs to be copyable, needed for spins as e.g. in qs_ot_scf
Definition qs_ot_types.F:63
qs_ot_types::qs_ot_type
Definition qs_ot_types.F:101