(git:374b731)
Loading...
Searching...
No Matches
qs_ot_types.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,&
22 cp_dbcsr_m_by_n_from_template,&
23 dbcsr_allocate_matrix_set,&
24 dbcsr_deallocate_matrix_set
25 USE cp_fm_struct, ONLY: cp_fm_struct_get,&
26 cp_fm_struct_type
27 USE dbcsr_api, ONLY: dbcsr_init_p,&
28 dbcsr_p_type,&
29 dbcsr_release_p,&
30 dbcsr_set,&
31 dbcsr_type,&
32 dbcsr_type_complex_default,&
33 dbcsr_type_no_symmetry,&
34 dbcsr_type_real_8
35 USE input_constants, ONLY: &
36 cholesky_reduce, ls_2pnt, ls_3pnt, ls_gold, ls_none, ot_algo_irac, ot_algo_taylor_or_diag, &
37 ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
38 ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
39 ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
40 ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
41 ot_precond_solver_update
42 USE input_section_types, ONLY: section_vals_type,&
43 section_vals_val_get
44 USE kinds, ONLY: dp
45 USE message_passing, ONLY: mp_para_env_release,&
46 mp_para_env_type
47 USE preconditioner_types, ONLY: preconditioner_type
48#include "./base/base_uses.f90"
49
50 IMPLICIT NONE
51
52 PRIVATE
53
54 PUBLIC :: qs_ot_type
55 PUBLIC :: qs_ot_settings_type
56 PUBLIC :: qs_ot_destroy
57 PUBLIC :: qs_ot_allocate
58 PUBLIC :: qs_ot_init
59 PUBLIC :: qs_ot_settings_init
60 PUBLIC :: ot_readwrite_input
61
62 ! notice, this variable needs to be copyable !
63 ! needed for spins as e.g. in qs_ot_scf !
64! **************************************************************************************************
65 TYPE qs_ot_settings_type
66 LOGICAL :: do_rotation, do_ener
67 LOGICAL :: ks
68 CHARACTER(LEN=4) :: ot_method
69 CHARACTER(LEN=3) :: ot_algorithm
70 CHARACTER(LEN=4) :: line_search_method
71 CHARACTER(LEN=20) :: preconditioner_name
72 INTEGER :: preconditioner_type
73 INTEGER :: cholesky_type
74 CHARACTER(LEN=20) :: precond_solver_name
75 INTEGER :: precond_solver_type
76 LOGICAL :: safer_diis
77 REAL(kind=dp) :: ds_min
78 REAL(kind=dp) :: energy_gap
79 INTEGER :: diis_m
80 REAL(kind=dp) :: gold_target
81 REAL(kind=dp) :: eps_taylor ! minimum accuracy of the taylor expansion
82 INTEGER :: max_taylor ! maximum order of the taylor expansion before switching to diagonalization
83 INTEGER :: irac_degree ! this is used to control the refinement polynomial degree
84 INTEGER :: max_irac ! maximum number of iteration for the refinement
85 REAL(kind=dp) :: eps_irac ! target accuracy for the refinement
86 REAL(kind=dp) :: eps_irac_quick_exit
87 REAL(dp) :: eps_irac_filter_matrix
88 REAL(kind=dp) :: eps_irac_switch
89 LOGICAL :: on_the_fly_loc
90 CHARACTER(LEN=4) :: ortho_irac
91 LOGICAL :: occupation_preconditioner, add_nondiag_energy
92 REAL(kind=dp) :: nondiag_energy_strength
93 REAL(kind=dp) :: broyden_beta, broyden_gamma, broyden_sigma
94 REAL(kind=dp) :: broyden_eta, broyden_omega, broyden_sigma_decrease
95 REAL(kind=dp) :: broyden_sigma_min
96 LOGICAL :: broyden_forget_history, broyden_adaptive_sigma
97 LOGICAL :: broyden_enable_flip
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
104 LOGICAL :: restricted
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
111
112 ! these will/might change during iterations
113
114 ! OT / TOD
115 TYPE(dbcsr_type), POINTER :: matrix_p
116 TYPE(dbcsr_type), POINTER :: matrix_r
117 TYPE(dbcsr_type), POINTER :: matrix_sinp
118 TYPE(dbcsr_type), POINTER :: matrix_cosp
119 TYPE(dbcsr_type), POINTER :: matrix_sinp_b
120 TYPE(dbcsr_type), POINTER :: matrix_cosp_b
121 TYPE(dbcsr_type), POINTER :: matrix_buf1
122 TYPE(dbcsr_type), POINTER :: matrix_buf2
123 TYPE(dbcsr_type), POINTER :: matrix_buf3
124 TYPE(dbcsr_type), POINTER :: matrix_buf4
125 TYPE(dbcsr_type), POINTER :: matrix_os
126 TYPE(dbcsr_type), POINTER :: matrix_buf1_ortho
127 TYPE(dbcsr_type), POINTER :: matrix_buf2_ortho
128
129 REAL(kind=dp), DIMENSION(:), POINTER :: evals
130 REAL(kind=dp), DIMENSION(:), POINTER :: dum
131
132 ! matrix os valid
133 LOGICAL os_valid
134
135 ! for efficient/parallel writing to the blacs_matrix
136 TYPE(mp_para_env_type), POINTER :: para_env
137 TYPE(cp_blacs_env_type), POINTER :: blacs_env
138
139 ! mo-like vectors
140 TYPE(dbcsr_type), POINTER :: matrix_c0, matrix_sc0, matrix_psc0
141
142 ! OT / IR
143 TYPE(dbcsr_type), POINTER :: buf1_k_k_nosym, buf2_k_k_nosym, &
144 buf3_k_k_nosym, buf4_k_k_nosym, &
145 buf1_k_k_sym, buf2_k_k_sym, buf3_k_k_sym, buf4_k_k_sym, &
146 p_k_k_sym, buf1_n_k, buf1_n_k_dp
147
148 ! only here for the ease of programming. These will have to be supplied
149 ! explicitly at all times
150 TYPE(dbcsr_type), POINTER :: matrix_x, matrix_sx, matrix_gx
151 TYPE(dbcsr_type), POINTER :: matrix_dx, matrix_gx_old
152
153 LOGICAL :: use_gx_old, use_dx
154
155 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h_e, matrix_h_x
156
157 REAL(kind=dp), DIMENSION(:, :), POINTER :: ls_diis
158 REAL(kind=dp), DIMENSION(:, :), POINTER :: lss_diis
159 REAL(kind=dp), DIMENSION(:), POINTER :: c_diis
160 REAL(kind=dp), DIMENSION(:), POINTER :: c_broy
161 REAL(kind=dp), DIMENSION(:), POINTER :: energy_h
162 INTEGER, DIMENSION(:), POINTER :: ipivot
163
164 REAL(kind=dp) :: ot_pos(53), ot_energy(53), ot_grad(53) ! HARD LIMIT FOR THE LS
165 INTEGER :: line_search_left, line_search_right, line_search_mid
166 INTEGER :: line_search_count
167 LOGICAL :: line_search_might_be_done
168 REAL(kind=dp) :: delta, gnorm, gnorm_old, etotal, gradient
169 LOGICAL :: energy_only
170 INTEGER :: diis_iter
171 CHARACTER(LEN=8) :: ot_method_full
172 INTEGER :: ot_count
173 REAL(kind=dp) :: ds_min
174 REAL(kind=dp) :: broyden_adaptive_sigma
175
176 LOGICAL :: do_taylor
177 INTEGER :: taylor_order
178 REAL(kind=dp) :: largest_eval_upper_bound
179
180 ! second part of the variables, if an explicit rotation is required as well
181 TYPE(dbcsr_type), POINTER :: rot_mat_u ! rotation matrix
182 TYPE(dbcsr_type), POINTER :: rot_mat_x ! antisymmetric matrix that parametrises rot_matrix_u
183 TYPE(dbcsr_type), POINTER :: rot_mat_dedu ! derivative of the total energy wrt to u
184 TYPE(dbcsr_type), POINTER :: rot_mat_chc ! for convencience, the matrix c^T H c
185
186 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_e
187 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_x
188 TYPE(dbcsr_type), POINTER :: rot_mat_gx
189 TYPE(dbcsr_type), POINTER :: rot_mat_gx_old
190 TYPE(dbcsr_type), POINTER :: rot_mat_dx
191
192 REAL(kind=dp), DIMENSION(:), POINTER :: rot_mat_evals
193 TYPE(dbcsr_type), POINTER :: rot_mat_evec
194
195 ! third part of the variables, if we need to optimize orbital energies
196 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_x
197 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_dx
198 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_gx
199 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_gx_old
200 REAL(kind=dp), POINTER, DIMENSION(:, :) :: ener_h_e
201 REAL(kind=dp), POINTER, DIMENSION(:, :) :: ener_h_x
202 END TYPE qs_ot_type
203
204 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'qs_ot_types'
205
206CONTAINS
207
208! **************************************************************************************************
209!> \brief sets default values for the settings type
210!> \param settings ...
211!> \par History
212!> 10.2004 created [Joost VandeVondele]
213! **************************************************************************************************
214 SUBROUTINE qs_ot_settings_init(settings)
215 TYPE(qs_ot_settings_type) :: settings
216
217 settings%ot_method = "CG"
218 settings%ot_algorithm = "TOD"
219 settings%diis_m = 7
220 settings%preconditioner_name = "FULL_KINETIC"
221 settings%preconditioner_type = ot_precond_full_kinetic
222 settings%cholesky_type = cholesky_reduce
223 settings%precond_solver_name = "CHOLESKY_INVERSE"
224 settings%precond_solver_type = ot_precond_solver_inv_chol
225 settings%line_search_method = "2PNT"
226 settings%ds_min = 0.15_dp
227 settings%safer_diis = .true.
228 settings%energy_gap = 0.2_dp
229 settings%eps_taylor = 1.0e-16_dp
230 settings%max_taylor = 4
231 settings%gold_target = 0.01_dp
232 settings%do_rotation = .false.
233 settings%do_ener = .false.
234 settings%irac_degree = 4
235 settings%max_irac = 50
236 settings%eps_irac = 1.0e-10_dp
237 settings%eps_irac_quick_exit = 1.0e-5_dp
238 settings%eps_irac_switch = 1.0e-2
239 settings%eps_irac_filter_matrix = 0.0_dp
240 settings%on_the_fly_loc = .false.
241 settings%ortho_irac = "CHOL"
242 settings%ks = .true.
243 settings%occupation_preconditioner = .false.
244 settings%add_nondiag_energy = .false.
245 settings%nondiag_energy_strength = 0.0_dp
246 END SUBROUTINE qs_ot_settings_init
247
248 ! init matrices, needs c0 and sc0 so that c0*sc0=1
249! **************************************************************************************************
250!> \brief ...
251!> \param qs_ot_env ...
252! **************************************************************************************************
253 SUBROUTINE qs_ot_init(qs_ot_env)
254 TYPE(qs_ot_type) :: qs_ot_env
255
256 qs_ot_env%OT_energy(:) = 0.0_dp
257 qs_ot_env%OT_pos(:) = 0.0_dp
258 qs_ot_env%OT_grad(:) = 0.0_dp
259 qs_ot_env%line_search_count = 0
260
261 qs_ot_env%energy_only = .false.
262 qs_ot_env%gnorm_old = 1.0_dp
263 qs_ot_env%diis_iter = 0
264 qs_ot_env%ds_min = qs_ot_env%settings%ds_min
265 qs_ot_env%os_valid = .false.
266
267 CALL dbcsr_set(qs_ot_env%matrix_gx, 0.0_dp)
268
269 IF (qs_ot_env%use_dx) &
270 CALL dbcsr_set(qs_ot_env%matrix_dx, 0.0_dp)
271
272 IF (qs_ot_env%use_gx_old) &
273 CALL dbcsr_set(qs_ot_env%matrix_gx_old, 0.0_dp)
274
275 IF (qs_ot_env%settings%do_rotation) THEN
276 CALL dbcsr_set(qs_ot_env%rot_mat_gx, 0.0_dp)
277 IF (qs_ot_env%use_dx) &
278 CALL dbcsr_set(qs_ot_env%rot_mat_dx, 0.0_dp)
279 IF (qs_ot_env%use_gx_old) &
280 CALL dbcsr_set(qs_ot_env%rot_mat_gx_old, 0.0_dp)
281 END IF
282 IF (qs_ot_env%settings%do_ener) THEN
283 qs_ot_env%ener_gx(:) = 0.0_dp
284 IF (qs_ot_env%use_dx) &
285 qs_ot_env%ener_dx(:) = 0.0_dp
286 IF (qs_ot_env%use_gx_old) &
287 qs_ot_env%ener_gx_old(:) = 0.0_dp
288 END IF
289
290 END SUBROUTINE qs_ot_init
291
292 ! allocates the data in qs_ot_env, for a calculation with fm_struct_ref
293 ! ortho_k allows for specifying an additional orthogonal subspace (i.e. c will
294 ! be kept orthogonal provided c0 was, used in qs_ot_eigensolver)
295! **************************************************************************************************
296!> \brief ...
297!> \param qs_ot_env ...
298!> \param matrix_s ...
299!> \param fm_struct_ref ...
300!> \param ortho_k ...
301! **************************************************************************************************
302 SUBROUTINE qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k)
303 TYPE(qs_ot_type) :: qs_ot_env
304 TYPE(dbcsr_type), POINTER :: matrix_s
305 TYPE(cp_fm_struct_type), POINTER :: fm_struct_ref
306 INTEGER, OPTIONAL :: ortho_k
307
308 INTEGER :: i, k, m_diis, my_ortho_k, n, ncoef
309 TYPE(cp_blacs_env_type), POINTER :: context
310 TYPE(mp_para_env_type), POINTER :: para_env
311
312 CALL cite_reference(vandevondele2003)
313
314 NULLIFY (qs_ot_env%preconditioner)
315 NULLIFY (qs_ot_env%matrix_psc0)
316 NULLIFY (qs_ot_env%para_env)
317 NULLIFY (qs_ot_env%blacs_env)
318
319 CALL cp_fm_struct_get(fm_struct_ref, nrow_global=n, ncol_global=k, &
320 para_env=para_env, context=context)
321
322 qs_ot_env%para_env => para_env
323 qs_ot_env%blacs_env => context
324 CALL para_env%retain()
325 CALL context%retain()
326
327 IF (PRESENT(ortho_k)) THEN
328 my_ortho_k = ortho_k
329 ELSE
330 my_ortho_k = k
331 END IF
332
333 m_diis = qs_ot_env%settings%diis_m
334
335 qs_ot_env%use_gx_old = .false.
336 qs_ot_env%use_dx = .false.
337
338 SELECT CASE (qs_ot_env%settings%ot_method)
339 CASE ("SD")
340 ! nothing
341 CASE ("CG")
342 qs_ot_env%use_gx_old = .true.
343 qs_ot_env%use_dx = .true.
344 CASE ("DIIS", "BROY")
345 IF (m_diis .LT. 1) cpabort("m_diis less than one")
346 CASE DEFAULT
347 cpabort("Unknown option")
348 END SELECT
349
350 IF (qs_ot_env%settings%ot_method .EQ. "DIIS" .OR. &
351 qs_ot_env%settings%ot_method .EQ. "BROY") THEN
352 ALLOCATE (qs_ot_env%ls_diis(m_diis + 1, m_diis + 1))
353 qs_ot_env%ls_diis = 0.0_dp
354 ALLOCATE (qs_ot_env%lss_diis(m_diis + 1, m_diis + 1))
355 ALLOCATE (qs_ot_env%c_diis(m_diis + 1))
356 ALLOCATE (qs_ot_env%c_broy(m_diis))
357 ALLOCATE (qs_ot_env%energy_h(m_diis))
358 ALLOCATE (qs_ot_env%ipivot(m_diis + 1))
359 END IF
360
361 ALLOCATE (qs_ot_env%evals(k))
362 ALLOCATE (qs_ot_env%dum(k))
363
364 NULLIFY (qs_ot_env%matrix_os)
365 NULLIFY (qs_ot_env%matrix_buf1_ortho)
366 NULLIFY (qs_ot_env%matrix_buf2_ortho)
367 NULLIFY (qs_ot_env%matrix_p)
368 NULLIFY (qs_ot_env%matrix_r)
369 NULLIFY (qs_ot_env%matrix_sinp)
370 NULLIFY (qs_ot_env%matrix_cosp)
371 NULLIFY (qs_ot_env%matrix_sinp_b)
372 NULLIFY (qs_ot_env%matrix_cosp_b)
373 NULLIFY (qs_ot_env%matrix_buf1)
374 NULLIFY (qs_ot_env%matrix_buf2)
375 NULLIFY (qs_ot_env%matrix_buf3)
376 NULLIFY (qs_ot_env%matrix_buf4)
377 NULLIFY (qs_ot_env%matrix_c0)
378 NULLIFY (qs_ot_env%matrix_sc0)
379 NULLIFY (qs_ot_env%matrix_x)
380 NULLIFY (qs_ot_env%matrix_sx)
381 NULLIFY (qs_ot_env%matrix_gx)
382 NULLIFY (qs_ot_env%matrix_gx_old)
383 NULLIFY (qs_ot_env%matrix_dx)
384 NULLIFY (qs_ot_env%buf1_k_k_nosym)
385 NULLIFY (qs_ot_env%buf2_k_k_nosym)
386 NULLIFY (qs_ot_env%buf3_k_k_nosym)
387 NULLIFY (qs_ot_env%buf4_k_k_nosym)
388 NULLIFY (qs_ot_env%buf1_k_k_sym)
389 NULLIFY (qs_ot_env%buf2_k_k_sym)
390 NULLIFY (qs_ot_env%buf3_k_k_sym)
391 NULLIFY (qs_ot_env%buf4_k_k_sym)
392 NULLIFY (qs_ot_env%buf1_n_k)
393 NULLIFY (qs_ot_env%buf1_n_k_dp)
394 NULLIFY (qs_ot_env%p_k_k_sym)
395
396 ! COMMON MATRICES
397 CALL dbcsr_init_p(qs_ot_env%matrix_c0)
398 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0, template=matrix_s, n=k, &
399 sym=dbcsr_type_no_symmetry)
400
401 CALL dbcsr_init_p(qs_ot_env%matrix_sc0)
402 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0, template=matrix_s, n=my_ortho_k, &
403 sym=dbcsr_type_no_symmetry)
404
405 CALL dbcsr_init_p(qs_ot_env%matrix_x)
406 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x, template=matrix_s, n=k, &
407 sym=dbcsr_type_no_symmetry)
408
409 CALL dbcsr_init_p(qs_ot_env%matrix_sx)
410 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx, template=matrix_s, n=k, &
411 sym=dbcsr_type_no_symmetry)
412
413 CALL dbcsr_init_p(qs_ot_env%matrix_gx)
414 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx, template=matrix_s, n=k, &
415 sym=dbcsr_type_no_symmetry, data_type=dbcsr_type_real_8)
416
417 IF (qs_ot_env%use_dx) THEN
418 CALL dbcsr_init_p(qs_ot_env%matrix_dx)
419 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx, template=matrix_s, n=k, &
420 sym=dbcsr_type_no_symmetry, data_type=dbcsr_type_real_8)
421 END IF
422
423 IF (qs_ot_env%use_gx_old) THEN
424 CALL dbcsr_init_p(qs_ot_env%matrix_gx_old)
425 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_old, template=matrix_s, n=k, &
426 sym=dbcsr_type_no_symmetry, data_type=dbcsr_type_real_8)
427 END IF
428
429 SELECT CASE (qs_ot_env%settings%ot_algorithm)
430 CASE ("TOD")
431 CALL dbcsr_init_p(qs_ot_env%matrix_p)
432 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_p, template=matrix_s, m=k, n=k, &
433 sym=dbcsr_type_no_symmetry)
434
435 CALL dbcsr_init_p(qs_ot_env%matrix_r)
436 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_r, template=matrix_s, m=k, n=k, &
437 sym=dbcsr_type_no_symmetry)
438
439 CALL dbcsr_init_p(qs_ot_env%matrix_sinp)
440 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp, template=matrix_s, m=k, n=k, &
441 sym=dbcsr_type_no_symmetry)
442
443 CALL dbcsr_init_p(qs_ot_env%matrix_cosp)
444 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp, template=matrix_s, m=k, n=k, &
445 sym=dbcsr_type_no_symmetry)
446
447 CALL dbcsr_init_p(qs_ot_env%matrix_sinp_b)
448 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp_b, template=matrix_s, m=k, n=k, &
449 sym=dbcsr_type_no_symmetry)
450
451 CALL dbcsr_init_p(qs_ot_env%matrix_cosp_b)
452 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp_b, template=matrix_s, m=k, n=k, &
453 sym=dbcsr_type_no_symmetry)
454
455 CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
456 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
457 sym=dbcsr_type_no_symmetry)
458
459 CALL dbcsr_init_p(qs_ot_env%matrix_buf2)
460 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2, template=matrix_s, m=k, n=k, &
461 sym=dbcsr_type_no_symmetry)
462
463 CALL dbcsr_init_p(qs_ot_env%matrix_buf3)
464 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf3, template=matrix_s, m=k, n=k, &
465 sym=dbcsr_type_no_symmetry)
466
467 CALL dbcsr_init_p(qs_ot_env%matrix_buf4)
468 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf4, template=matrix_s, m=k, n=k, &
469 sym=dbcsr_type_no_symmetry)
470
471 CALL dbcsr_init_p(qs_ot_env%matrix_os)
472 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_os, template=matrix_s, m=my_ortho_k, n=my_ortho_k, &
473 sym=dbcsr_type_no_symmetry)
474
475 CALL dbcsr_init_p(qs_ot_env%matrix_buf1_ortho)
476 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1_ortho, template=matrix_s, m=my_ortho_k, n=k, &
477 sym=dbcsr_type_no_symmetry)
478
479 CALL dbcsr_init_p(qs_ot_env%matrix_buf2_ortho)
480 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2_ortho, template=matrix_s, m=my_ortho_k, n=k, &
481 sym=dbcsr_type_no_symmetry)
482
483 CASE ("REF")
484 CALL dbcsr_init_p(qs_ot_env%buf1_k_k_nosym)
485 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_nosym, template=matrix_s, m=k, n=k, &
486 sym=dbcsr_type_no_symmetry)
487
488 CALL dbcsr_init_p(qs_ot_env%buf2_k_k_nosym)
489 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_nosym, template=matrix_s, m=k, n=k, &
490 sym=dbcsr_type_no_symmetry)
491
492 CALL dbcsr_init_p(qs_ot_env%buf3_k_k_nosym)
493 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_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%buf4_k_k_nosym)
497 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_nosym, template=matrix_s, m=k, n=k, &
498 sym=dbcsr_type_no_symmetry)
499
500! It claims to be symmetric but to avoid dbcsr conusion nonsymmetric is kept
501 CALL dbcsr_init_p(qs_ot_env%buf1_k_k_sym)
502 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_sym, template=matrix_s, m=k, n=k, &
503 sym=dbcsr_type_no_symmetry)
504
505 CALL dbcsr_init_p(qs_ot_env%buf2_k_k_sym)
506 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_sym, template=matrix_s, m=k, n=k, &
507 sym=dbcsr_type_no_symmetry)
508
509 CALL dbcsr_init_p(qs_ot_env%buf3_k_k_sym)
510 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_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%buf4_k_k_sym)
514 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_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%p_k_k_sym)
518 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%p_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%buf1_n_k)
522 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%buf1_n_k, template=matrix_s, n=k, &
523 sym=dbcsr_type_no_symmetry)
524 !
525 CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
526 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
527 sym=dbcsr_type_no_symmetry)
528
529 END SELECT
530
531 IF (qs_ot_env%settings%ot_method .EQ. "DIIS" .OR. &
532 qs_ot_env%settings%ot_method .EQ. "BROY") THEN
533 NULLIFY (qs_ot_env%matrix_h_e)
534 NULLIFY (qs_ot_env%matrix_h_x)
535 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_e, m_diis)
536 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_x, m_diis)
537 DO i = 1, m_diis
538 CALL dbcsr_init_p(qs_ot_env%matrix_h_x(i)%matrix)
539 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_x(i)%matrix, template=matrix_s, n=k, &
540 sym=dbcsr_type_no_symmetry, data_type=dbcsr_type_real_8)
541
542 CALL dbcsr_init_p(qs_ot_env%matrix_h_e(i)%matrix)
543 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_e(i)%matrix, template=matrix_s, n=k, &
544 sym=dbcsr_type_no_symmetry, data_type=dbcsr_type_real_8)
545 END DO
546 END IF
547
548 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, &
549 qs_ot_env%rot_mat_gx, qs_ot_env%rot_mat_gx_old, qs_ot_env%rot_mat_dx, &
550 qs_ot_env%rot_mat_evals, qs_ot_env%rot_mat_evec, qs_ot_env%rot_mat_dedu, qs_ot_env%rot_mat_chc)
551
552 IF (qs_ot_env%settings%do_rotation) THEN
553 CALL dbcsr_init_p(qs_ot_env%rot_mat_u)
554 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_u, template=matrix_s, m=k, n=k, &
555 sym=dbcsr_type_no_symmetry)
556
557 CALL dbcsr_init_p(qs_ot_env%rot_mat_x)
558 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_x, template=matrix_s, m=k, n=k, &
559 sym=dbcsr_type_no_symmetry)
560
561 CALL dbcsr_init_p(qs_ot_env%rot_mat_dedu)
562 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dedu, template=matrix_s, m=k, n=k, &
563 sym=dbcsr_type_no_symmetry)
564
565 CALL dbcsr_init_p(qs_ot_env%rot_mat_chc)
566 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_chc, template=matrix_s, m=k, n=k, &
567 sym=dbcsr_type_no_symmetry)
568
569 IF (qs_ot_env%settings%ot_method .EQ. "DIIS") THEN
570 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_e, m_diis)
571 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_x, m_diis)
572 DO i = 1, m_diis
573 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_e(i)%matrix)
574 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_e(i)%matrix, template=matrix_s, m=k, n=k, &
575 sym=dbcsr_type_no_symmetry)
576
577 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_x(i)%matrix)
578 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_x(i)%matrix, template=matrix_s, m=k, n=k, &
579 sym=dbcsr_type_no_symmetry)
580 END DO
581 END IF
582
583 ALLOCATE (qs_ot_env%rot_mat_evals(k))
584
585 CALL dbcsr_init_p(qs_ot_env%rot_mat_evec)
586 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec, template=matrix_s, m=k, n=k, &
587 sym=dbcsr_type_no_symmetry, data_type=dbcsr_type_complex_default)
588
589 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx)
590 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx, template=matrix_s, m=k, n=k, &
591 sym=dbcsr_type_no_symmetry)
592
593 IF (qs_ot_env%use_gx_old) THEN
594 CALL dbcsr_init_p(qs_ot_env%rot_mat_gx_old)
595 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_gx_old, template=matrix_s, m=k, n=k, &
596 sym=dbcsr_type_no_symmetry)
597 END IF
598
599 IF (qs_ot_env%use_dx) THEN
600 CALL dbcsr_init_p(qs_ot_env%rot_mat_dx)
601 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dx, template=matrix_s, m=k, n=k, &
602 sym=dbcsr_type_no_symmetry)
603 END IF
604
605 END IF
606
607 IF (qs_ot_env%settings%do_ener) THEN
608 ncoef = k
609 ALLOCATE (qs_ot_env%ener_x(ncoef))
610
611 IF (qs_ot_env%settings%ot_method .EQ. "DIIS") THEN
612 ALLOCATE (qs_ot_env%ener_h_e(m_diis, ncoef))
613 ALLOCATE (qs_ot_env%ener_h_x(m_diis, ncoef))
614 END IF
615
616 ALLOCATE (qs_ot_env%ener_gx(ncoef))
617
618 IF (qs_ot_env%use_gx_old) THEN
619 ALLOCATE (qs_ot_env%ener_gx_old(ncoef))
620 END IF
621
622 IF (qs_ot_env%use_dx) THEN
623 ALLOCATE (qs_ot_env%ener_dx(ncoef))
624 qs_ot_env%ener_dx = 0.0_dp
625 END IF
626 END IF
627
628 END SUBROUTINE qs_ot_allocate
629
630 ! deallocates data
631! **************************************************************************************************
632!> \brief ...
633!> \param qs_ot_env ...
634! **************************************************************************************************
635 SUBROUTINE qs_ot_destroy(qs_ot_env)
636 TYPE(qs_ot_type) :: qs_ot_env
637
638 CALL mp_para_env_release(qs_ot_env%para_env)
639 CALL cp_blacs_env_release(qs_ot_env%blacs_env)
640
641 DEALLOCATE (qs_ot_env%evals)
642 DEALLOCATE (qs_ot_env%dum)
643
644 IF (ASSOCIATED(qs_ot_env%matrix_os)) CALL dbcsr_release_p(qs_ot_env%matrix_os)
645 IF (ASSOCIATED(qs_ot_env%matrix_p)) CALL dbcsr_release_p(qs_ot_env%matrix_p)
646 IF (ASSOCIATED(qs_ot_env%matrix_cosp)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp)
647 IF (ASSOCIATED(qs_ot_env%matrix_sinp)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp)
648 IF (ASSOCIATED(qs_ot_env%matrix_r)) CALL dbcsr_release_p(qs_ot_env%matrix_r)
649 IF (ASSOCIATED(qs_ot_env%matrix_cosp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp_b)
650 IF (ASSOCIATED(qs_ot_env%matrix_sinp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp_b)
651 IF (ASSOCIATED(qs_ot_env%matrix_buf1)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1)
652 IF (ASSOCIATED(qs_ot_env%matrix_buf2)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2)
653 IF (ASSOCIATED(qs_ot_env%matrix_buf3)) CALL dbcsr_release_p(qs_ot_env%matrix_buf3)
654 IF (ASSOCIATED(qs_ot_env%matrix_buf4)) CALL dbcsr_release_p(qs_ot_env%matrix_buf4)
655 IF (ASSOCIATED(qs_ot_env%matrix_buf1_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_ortho)
656 IF (ASSOCIATED(qs_ot_env%matrix_buf2_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_ortho)
657 IF (ASSOCIATED(qs_ot_env%matrix_c0)) CALL dbcsr_release_p(qs_ot_env%matrix_c0)
658 IF (ASSOCIATED(qs_ot_env%matrix_sc0)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0)
659 IF (ASSOCIATED(qs_ot_env%matrix_psc0)) CALL dbcsr_release_p(qs_ot_env%matrix_psc0)
660 IF (ASSOCIATED(qs_ot_env%matrix_x)) CALL dbcsr_release_p(qs_ot_env%matrix_x)
661 IF (ASSOCIATED(qs_ot_env%matrix_sx)) CALL dbcsr_release_p(qs_ot_env%matrix_sx)
662 IF (ASSOCIATED(qs_ot_env%matrix_gx)) CALL dbcsr_release_p(qs_ot_env%matrix_gx)
663 IF (ASSOCIATED(qs_ot_env%matrix_dx)) CALL dbcsr_release_p(qs_ot_env%matrix_dx)
664 IF (ASSOCIATED(qs_ot_env%matrix_gx_old)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_old)
665 IF (ASSOCIATED(qs_ot_env%buf1_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_nosym)
666 IF (ASSOCIATED(qs_ot_env%buf2_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_nosym)
667 IF (ASSOCIATED(qs_ot_env%buf3_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_nosym)
668 IF (ASSOCIATED(qs_ot_env%buf4_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_nosym)
669 IF (ASSOCIATED(qs_ot_env%p_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%p_k_k_sym)
670 IF (ASSOCIATED(qs_ot_env%buf1_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_sym)
671 IF (ASSOCIATED(qs_ot_env%buf2_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_sym)
672 IF (ASSOCIATED(qs_ot_env%buf3_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_sym)
673 IF (ASSOCIATED(qs_ot_env%buf4_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_sym)
674 IF (ASSOCIATED(qs_ot_env%buf1_n_k)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k)
675 IF (ASSOCIATED(qs_ot_env%buf1_n_k_dp)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k_dp)
676
677 IF (qs_ot_env%settings%ot_method .EQ. "DIIS" .OR. &
678 qs_ot_env%settings%ot_method .EQ. "BROY") THEN
679 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_x)
680 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_e)
681 DEALLOCATE (qs_ot_env%ls_diis)
682 DEALLOCATE (qs_ot_env%lss_diis)
683 DEALLOCATE (qs_ot_env%c_diis)
684 DEALLOCATE (qs_ot_env%c_broy)
685 DEALLOCATE (qs_ot_env%energy_h)
686 DEALLOCATE (qs_ot_env%ipivot)
687 END IF
688
689 IF (qs_ot_env%settings%do_rotation) THEN
690
691 IF (ASSOCIATED(qs_ot_env%rot_mat_u)) CALL dbcsr_release_p(qs_ot_env%rot_mat_u)
692 IF (ASSOCIATED(qs_ot_env%rot_mat_x)) CALL dbcsr_release_p(qs_ot_env%rot_mat_x)
693 IF (ASSOCIATED(qs_ot_env%rot_mat_dedu)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dedu)
694 IF (ASSOCIATED(qs_ot_env%rot_mat_chc)) CALL dbcsr_release_p(qs_ot_env%rot_mat_chc)
695
696 IF (qs_ot_env%settings%ot_method .EQ. "DIIS") THEN
697 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_x)
698 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_e)
699 END IF
700
701 DEALLOCATE (qs_ot_env%rot_mat_evals)
702
703 IF (ASSOCIATED(qs_ot_env%rot_mat_evec)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec)
704 IF (ASSOCIATED(qs_ot_env%rot_mat_gx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx)
705 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_old)
706 IF (ASSOCIATED(qs_ot_env%rot_mat_dx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dx)
707 END IF
708
709 IF (qs_ot_env%settings%do_ener) THEN
710 DEALLOCATE (qs_ot_env%ener_x)
711 DEALLOCATE (qs_ot_env%ener_gx)
712 IF (qs_ot_env%settings%ot_method .EQ. "DIIS") THEN
713 DEALLOCATE (qs_ot_env%ener_h_x)
714 DEALLOCATE (qs_ot_env%ener_h_e)
715 END IF
716 IF (qs_ot_env%use_dx) THEN
717 DEALLOCATE (qs_ot_env%ener_dx)
718 END IF
719 IF (qs_ot_env%use_gx_old) THEN
720 DEALLOCATE (qs_ot_env%ener_gx_old)
721 END IF
722 END IF
723
724 END SUBROUTINE qs_ot_destroy
725
726! **************************************************************************************************
727!> \brief ...
728!> \param settings ...
729!> \param ot_section ...
730!> \param output_unit ...
731! **************************************************************************************************
732 SUBROUTINE ot_readwrite_input(settings, ot_section, output_unit)
733 TYPE(qs_ot_settings_type) :: settings
734 TYPE(section_vals_type), POINTER :: ot_section
735 INTEGER, INTENT(IN) :: output_unit
736
737 CHARACTER(len=*), PARAMETER :: routinen = 'ot_readwrite_input'
738
739 INTEGER :: handle, ls_method, ot_algorithm, &
740 ot_method, ot_ortho_irac
741
742 CALL timeset(routinen, handle)
743
744 ! choose algorithm
745 CALL section_vals_val_get(ot_section, "ALGORITHM", i_val=ot_algorithm)
746 SELECT CASE (ot_algorithm)
747 CASE (ot_algo_taylor_or_diag)
748 settings%ot_algorithm = "TOD"
749 CASE (ot_algo_irac)
750 CALL cite_reference(weber2008)
751 settings%ot_algorithm = "REF"
752 CASE DEFAULT
753 cpabort("Value unknown")
754 END SELECT
755
756 ! irac input
757 CALL section_vals_val_get(ot_section, "IRAC_DEGREE", i_val=settings%irac_degree)
758 IF (settings%irac_degree < 2 .OR. settings%irac_degree > 4) THEN
759 cpabort("READ OT IRAC_DEGREE: Value unknown")
760 END IF
761 CALL section_vals_val_get(ot_section, "MAX_IRAC", i_val=settings%max_irac)
762 IF (settings%max_irac < 1) THEN
763 cpabort("READ OT MAX_IRAC: VALUE MUST BE GREATER THAN ZERO")
764 END IF
765 CALL section_vals_val_get(ot_section, "EPS_IRAC_FILTER_MATRIX", r_val=settings%eps_irac_filter_matrix)
766 CALL section_vals_val_get(ot_section, "EPS_IRAC", r_val=settings%eps_irac)
767 IF (settings%eps_irac < 0.0_dp) THEN
768 cpabort("READ OT EPS_IRAC: VALUE MUST BE GREATER THAN ZERO")
769 END IF
770 CALL section_vals_val_get(ot_section, "EPS_IRAC_QUICK_EXIT", r_val=settings%eps_irac_quick_exit)
771 IF (settings%eps_irac_quick_exit < 0.0_dp) THEN
772 cpabort("READ OT EPS_IRAC_QUICK_EXIT: VALUE MUST BE GREATER THAN ZERO")
773 END IF
774
775 CALL section_vals_val_get(ot_section, "EPS_IRAC_SWITCH", r_val=settings%eps_irac_switch)
776 IF (settings%eps_irac_switch < 0.0_dp) THEN
777 cpabort("READ OT EPS_IRAC_SWITCH: VALUE MUST BE GREATER THAN ZERO")
778 END IF
779
780 CALL section_vals_val_get(ot_section, "ORTHO_IRAC", i_val=ot_ortho_irac)
781 SELECT CASE (ot_ortho_irac)
782 CASE (ot_chol_irac)
783 settings%ortho_irac = "CHOL"
784 CASE (ot_poly_irac)
785 settings%ortho_irac = "POLY"
786 CASE (ot_lwdn_irac)
787 settings%ortho_irac = "LWDN"
788 CASE DEFAULT
789 cpabort("READ OT ORTHO_IRAC: Value unknown")
790 END SELECT
791
792 CALL section_vals_val_get(ot_section, "ON_THE_FLY_LOC", l_val=settings%on_the_fly_loc)
793
794 CALL section_vals_val_get(ot_section, "MINIMIZER", i_val=ot_method)
795 ! compatibility
796 SELECT CASE (ot_method)
797 CASE (ot_mini_sd)
798 settings%ot_method = "SD"
799 CASE (ot_mini_cg)
800 settings%ot_method = "CG"
801 CASE (ot_mini_diis)
802 settings%ot_method = "DIIS"
803 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
804 CASE (ot_mini_broyden)
805 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
806 CALL section_vals_val_get(ot_section, "BROYDEN_BETA", r_val=settings%broyden_beta)
807 CALL section_vals_val_get(ot_section, "BROYDEN_GAMMA", r_val=settings%broyden_gamma)
808 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA", r_val=settings%broyden_sigma)
809 CALL section_vals_val_get(ot_section, "BROYDEN_ETA", r_val=settings%broyden_eta)
810 CALL section_vals_val_get(ot_section, "BROYDEN_OMEGA", r_val=settings%broyden_omega)
811 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_DECREASE", r_val=settings%broyden_sigma_decrease)
812 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_MIN", r_val=settings%broyden_sigma_min)
813 CALL section_vals_val_get(ot_section, "BROYDEN_FORGET_HISTORY", l_val=settings%broyden_forget_history)
814 CALL section_vals_val_get(ot_section, "BROYDEN_ADAPTIVE_SIGMA", l_val=settings%broyden_adaptive_sigma)
815 CALL section_vals_val_get(ot_section, "BROYDEN_ENABLE_FLIP", l_val=settings%broyden_enable_flip)
816 settings%ot_method = "BROY"
817 CASE DEFAULT
818 cpabort("READ OTSCF MINIMIZER: Value unknown")
819 END SELECT
820 CALL section_vals_val_get(ot_section, "SAFER_DIIS", l_val=settings%safer_diis)
821 CALL section_vals_val_get(ot_section, "LINESEARCH", i_val=ls_method)
822 SELECT CASE (ls_method)
823 CASE (ls_none)
824 settings%line_search_method = "NONE"
825 CASE (ls_2pnt)
826 settings%line_search_method = "2PNT"
827 CASE (ls_3pnt)
828 settings%line_search_method = "3PNT"
829 CASE (ls_gold)
830 settings%line_search_method = "GOLD"
831 CALL section_vals_val_get(ot_section, "GOLD_TARGET", r_val=settings%gold_target)
832 CASE DEFAULT
833 cpabort("READ OTSCF LS: Value unknown")
834 END SELECT
835
836 CALL section_vals_val_get(ot_section, "PRECOND_SOLVER", i_val=settings%precond_solver_type)
837 SELECT CASE (settings%precond_solver_type)
838 CASE (ot_precond_solver_default)
839 settings%precond_solver_name = "DEFAULT"
840 CASE (ot_precond_solver_inv_chol)
841 settings%precond_solver_name = "INVERSE_CHOLESKY"
842 CASE (ot_precond_solver_direct)
843 settings%precond_solver_name = "DIRECT"
844 CASE (ot_precond_solver_update)
845 settings%precond_solver_name = "INVERSE_UPDATE"
846 CASE DEFAULT
847 cpabort("READ OTSCF SOLVER: Value unknown")
848 END SELECT
849
850 !If these values are negative we will set them "optimal" for a given precondtioner below
851 CALL section_vals_val_get(ot_section, "STEPSIZE", r_val=settings%ds_min)
852 CALL section_vals_val_get(ot_section, "ENERGY_GAP", r_val=settings%energy_gap)
853
854 CALL section_vals_val_get(ot_section, "PRECONDITIONER", i_val=settings%preconditioner_type)
855 SELECT CASE (settings%preconditioner_type)
856 CASE (ot_precond_none)
857 settings%preconditioner_name = "NONE"
858 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
859 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
860 CASE (ot_precond_full_single)
861 settings%preconditioner_name = "FULL_SINGLE"
862 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
863 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
864 CASE (ot_precond_full_single_inverse)
865 settings%preconditioner_name = "FULL_SINGLE_INVERSE"
866 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.08_dp
867 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
868 CASE (ot_precond_full_all)
869 settings%preconditioner_name = "FULL_ALL"
870 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
871 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
872 CASE (ot_precond_full_kinetic)
873 settings%preconditioner_name = "FULL_KINETIC"
874 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
875 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
876 CASE (ot_precond_s_inverse)
877 settings%preconditioner_name = "FULL_S_INVERSE"
878 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
879 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
880 CASE DEFAULT
881 cpabort("READ OTSCF PRECONDITIONER: Value unknown")
882 END SELECT
883 CALL section_vals_val_get(ot_section, "CHOLESKY", i_val=settings%cholesky_type)
884 CALL section_vals_val_get(ot_section, "EPS_TAYLOR", r_val=settings%eps_taylor)
885 CALL section_vals_val_get(ot_section, "MAX_TAYLOR", i_val=settings%max_taylor)
886 CALL section_vals_val_get(ot_section, "ROTATION", l_val=settings%do_rotation)
887 CALL section_vals_val_get(ot_section, "ENERGIES", l_val=settings%do_ener)
888 CALL section_vals_val_get(ot_section, "OCCUPATION_PRECONDITIONER", &
889 l_val=settings%occupation_preconditioner)
890 CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY", l_val=settings%add_nondiag_energy)
891 CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY_STRENGTH", &
892 r_val=settings%nondiag_energy_strength)
893 ! not yet fully implemented
894 cpassert(.NOT. settings%do_ener)
895
896 ! write OT output
897
898 IF (output_unit > 0) THEN
899 WRITE (output_unit, '(/,A)') " ----------------------------------- OT ---------------------------------------"
900 IF (settings%do_rotation) THEN
901 WRITE (output_unit, '(A)') " Allowing for rotations "
902 END IF
903 IF (settings%do_ener) THEN
904 WRITE (output_unit, '(A,L2)') " Optimizing orbital energies "
905 END IF
906 SELECT CASE (settings%OT_METHOD)
907 CASE ("SD")
908 WRITE (output_unit, '(A)') " Minimizer : SD : steepest descent"
909 CASE ("CG")
910 WRITE (output_unit, '(A)') " Minimizer : CG : conjugate gradient"
911 CASE ("DIIS")
912 WRITE (output_unit, '(A)') " Minimizer : DIIS : direct inversion"
913 WRITE (output_unit, '(A)') " in the iterative subspace"
914 WRITE (output_unit, '(A,I3,A)') " using ", settings%diis_m, " DIIS vectors"
915 IF (settings%safer_diis) THEN
916 WRITE (output_unit, '(A,I3,A)') " safer DIIS on"
917 ELSE
918 WRITE (output_unit, '(A,I3,A)') " safer DIIS off"
919 END IF
920 CASE ("BROY")
921 WRITE (output_unit, '(A)') " Minimizer : BROYDEN : Broyden "
922 WRITE (output_unit, '(A,F16.8)') " BETA : ", settings%broyden_beta
923 WRITE (output_unit, '(A,F16.8)') " GAMMA : ", settings%broyden_gamma
924 WRITE (output_unit, '(A,F16.8)') " SIGMA : ", settings%broyden_sigma
925 WRITE (output_unit, '(A,I3,A)') " using : - ", &
926 settings%diis_m, " BROYDEN vectors"
927 CASE DEFAULT
928 WRITE (output_unit, '(3A)') " Minimizer : ", settings%OT_METHOD, " : UNKNOWN"
929 END SELECT
930 SELECT CASE (settings%preconditioner_name)
931 CASE ("FULL_SINGLE")
932 WRITE (output_unit, '(A)') " Preconditioner : FULL_SINGLE : diagonalization based"
933 CASE ("FULL_SINGLE_INVERSE")
934 WRITE (output_unit, '(A,/,A)') " Preconditioner : FULL_SINGLE_INVERSE : inversion of ", &
935 " H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T"
936 CASE ("FULL_ALL")
937 WRITE (output_unit, '(A)') " Preconditioner : FULL_ALL : diagonalization, state selective"
938 CASE ("FULL_KINETIC")
939 WRITE (output_unit, '(A)') " Preconditioner : FULL_KINETIC : inversion of T + eS"
940 CASE ("FULL_S_INVERSE")
941 WRITE (output_unit, '(A)') " Preconditioner : FULL_S_INVERSE : cholesky inversion of S"
942 CASE ("SPARSE_DIAG")
943 WRITE (output_unit, '(A)') &
944 " Preconditioner : SPARSE_DIAG : diagonal atomic block diagonalization"
945 CASE ("SPARSE_KINETIC")
946 WRITE (output_unit, '(A)') " Preconditioner : SPARSE_KINETIC : sparse linear solver for T + eS"
947 CASE ("NONE")
948 WRITE (output_unit, '(A)') " Preconditioner : NONE"
949 CASE DEFAULT
950 WRITE (output_unit, '(3A)') " Preconditioner : ", settings%preconditioner_name, " : UNKNOWN"
951 END SELECT
952
953 WRITE (output_unit, '(A)') " Precond_solver : "//trim(settings%precond_solver_name)
954
955 IF (settings%OT_METHOD .EQ. "SD" .OR. settings%OT_METHOD .EQ. "CG") THEN
956 SELECT CASE (settings%line_search_method)
957 CASE ("2PNT")
958 WRITE (output_unit, '(A)') " Line search : 2PNT : 2 energies, one gradient"
959 CASE ("3PNT")
960 WRITE (output_unit, '(A)') " Line search : 3PNT : 3 energies"
961 CASE ("GOLD")
962 WRITE (output_unit, '(A)') " Line search : GOLD : bracketing and golden section search"
963 WRITE (output_unit, '(A,F14.8)') " target rel accuracy : ", settings%gold_target
964 CASE ("NONE")
965 WRITE (output_unit, '(A)') " Line search : NONE"
966 CASE DEFAULT
967 WRITE (output_unit, '(3A)') " Line search : ", settings%line_search_method, " : UNKNOWN"
968 END SELECT
969 END IF
970 WRITE (output_unit, '(A,F14.8,T49,A,F14.8)') " stepsize :", settings%ds_min, &
971 " energy_gap :", settings%energy_gap
972 IF (settings%ot_algorithm .EQ. 'TOD') THEN
973 WRITE (output_unit, '(A,E14.5,T49,A,I14)') " eps_taylor :", settings%eps_taylor, &
974 " max_taylor :", settings%max_taylor
975 END IF
976 IF (settings%ot_algorithm .EQ. 'REF') THEN
977 WRITE (output_unit, '(A,1X,A,T49,A,I14)') " ortho_irac :", settings%ortho_irac, &
978 " irac_degree :", settings%irac_degree
979 WRITE (output_unit, '(A,I14,T49,A,E14.5)') " max_irac :", settings%max_irac, &
980 " eps_irac :", settings%eps_irac
981 WRITE (output_unit, '(A,E14.5,T49,A,E10.3)') " eps_irac_switch:", settings%eps_irac_switch, &
982 " eps_irac_quick_exit:", settings%eps_irac_quick_exit
983 WRITE (output_unit, '(A,L2)') " on_the_fly_loc :", settings%on_the_fly_loc
984 END IF
985 WRITE (output_unit, '(A)') " ----------------------------------- OT ---------------------------------------"
986 WRITE (unit=output_unit, &
987 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
988 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
989 repeat("-", 78)
990 END IF
991
992 CALL timestop(handle)
993
994 END SUBROUTINE ot_readwrite_input
995! **************************************************************************************************
996
997END MODULE qs_ot_types
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::vandevondele2003
integer, save, public vandevondele2003
Definition bibliography.F:43
bibliography::weber2008
integer, save, public weber2008
Definition bibliography.F:43
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:282
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_template
subroutine, public cp_dbcsr_m_by_n_from_template(matrix, template, m, n, sym, data_type)
Utility function to create an arbitrary shaped dbcsr matrix with the same processor grid as the templ...
Definition cp_dbcsr_operations.F:1105
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, data_type)
Utility function to create dbcsr matrix, m x n matrix (n arbitrary) with the same processor grid and ...
Definition cp_dbcsr_operations.F:1156
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:409
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::ot_chol_irac
integer, parameter, public ot_chol_irac
Definition input_constants.F:511
input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:512
input_constants::ot_algo_irac
integer, parameter, public ot_algo_irac
Definition input_constants.F:510
input_constants::ot_algo_taylor_or_diag
integer, parameter, public ot_algo_taylor_or_diag
Definition input_constants.F:510
input_constants::ot_poly_irac
integer, parameter, public ot_poly_irac
Definition input_constants.F:511
input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:509
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:513
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:195
input_constants::ot_mini_diis
integer, parameter, public ot_mini_diis
Definition input_constants.F:509
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:520
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:513
input_constants::ot_precond_solver_inv_chol
integer, parameter, public ot_precond_solver_inv_chol
Definition input_constants.F:520
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:513
input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:512
input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:512
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:513
input_constants::ot_lwdn_irac
integer, parameter, public ot_lwdn_irac
Definition input_constants.F:511
input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:512
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:918
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:513
input_constants::ot_mini_broyden
integer, parameter, public ot_mini_broyden
Definition input_constants.F:509
input_constants::ot_precond_solver_update
integer, parameter, public ot_precond_solver_update
Definition input_constants.F:520
input_constants::ot_mini_sd
integer, parameter, public ot_mini_sd
Definition input_constants.F:509
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:513
input_constants::ot_precond_solver_direct
integer, parameter, public ot_precond_solver_direct
Definition input_constants.F:520
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:1040
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:2027
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)
...
Definition qs_ot_types.F:254
qs_ot_types::qs_ot_allocate
subroutine, public qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k)
...
Definition qs_ot_types.F:303
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:215
qs_ot_types::qs_ot_destroy
subroutine, public qs_ot_destroy(qs_ot_env)
...
Definition qs_ot_types.F:636
qs_ot_types::ot_readwrite_input
subroutine, public ot_readwrite_input(settings, ot_section, output_unit)
...
Definition qs_ot_types.F:733
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_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:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
preconditioner_types::preconditioner_type
Definition preconditioner_types.F:42
qs_ot_types::qs_ot_settings_type
Definition qs_ot_types.F:65
qs_ot_types::qs_ot_type
Definition qs_ot_types.F:101