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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 2000-2025 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_gold, ls_none, ot_algo_irac, ot_algo_taylor_or_diag, &
35 ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
36 ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
37 ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
38 ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
39 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 CHARACTER(LEN=20) :: precond_solver_name = ""
73 INTEGER :: precond_solver_type = -1
74 LOGICAL :: safer_diis = .false.
75 REAL(kind=dp) :: ds_min = -1.0_dp
76 REAL(kind=dp) :: energy_gap = -1.0_dp
77 INTEGER :: diis_m = -1
78 REAL(kind=dp) :: gold_target = -1.0_dp
79 REAL(kind=dp) :: eps_taylor = -1.0_dp ! minimum accuracy of the taylor expansion
80 INTEGER :: max_taylor = -1 ! maximum order of the taylor expansion before switching to diagonalization
81 INTEGER :: irac_degree = -1 ! this is used to control the refinement polynomial degree
82 INTEGER :: max_irac = -1 ! maximum number of iteration for the refinement
83 REAL(kind=dp) :: eps_irac = -1.0_dp ! target accuracy for the refinement
84 REAL(kind=dp) :: eps_irac_quick_exit = -1.0_dp
85 REAL(kind=dp) :: eps_irac_filter_matrix = -1.0_dp
86 REAL(kind=dp) :: eps_irac_switch = -1.0_dp
87 LOGICAL :: on_the_fly_loc = .false.
88 CHARACTER(LEN=4) :: ortho_irac = ""
89 LOGICAL :: occupation_preconditioner = .false., add_nondiag_energy = .false.
90 REAL(kind=dp) :: nondiag_energy_strength = -1.0_dp
91 REAL(kind=dp) :: broyden_beta = -1.0_dp, broyden_gamma = -1.0_dp, broyden_sigma = -1.0_dp
92 REAL(kind=dp) :: broyden_eta = -1.0_dp, broyden_omega = -1.0_dp, broyden_sigma_decrease = -1.0_dp
93 REAL(kind=dp) :: broyden_sigma_min = -1.0_dp
94 LOGICAL :: broyden_forget_history = .false., broyden_adaptive_sigma = .false.
95 LOGICAL :: broyden_enable_flip = .false.
96 END TYPE qs_ot_settings_type
97
98! **************************************************************************************************
99 TYPE qs_ot_type
100 ! this sets the method to be used
101 TYPE(qs_ot_settings_type) :: settings = qs_ot_settings_type()
102 LOGICAL :: restricted = .false.
103
104 ! first part of the variables, for occupied subspace invariant optimisation
105
106 ! add a preconditioner matrix. should be symmetric and positive definite
107 ! the type of this matrix might change in the future
108 TYPE(preconditioner_type), POINTER :: preconditioner => null()
109
110 ! these will/might change during iterations
111
112 ! OT / TOD
113 TYPE(dbcsr_type), POINTER :: matrix_p => null()
114 TYPE(dbcsr_type), POINTER :: matrix_r => null()
115 TYPE(dbcsr_type), POINTER :: matrix_sinp => null()
116 TYPE(dbcsr_type), POINTER :: matrix_cosp => null()
117 TYPE(dbcsr_type), POINTER :: matrix_sinp_b => null()
118 TYPE(dbcsr_type), POINTER :: matrix_cosp_b => null()
119 TYPE(dbcsr_type), POINTER :: matrix_buf1 => null()
120 TYPE(dbcsr_type), POINTER :: matrix_buf2 => null()
121 TYPE(dbcsr_type), POINTER :: matrix_buf3 => null()
122 TYPE(dbcsr_type), POINTER :: matrix_buf4 => null()
123 TYPE(dbcsr_type), POINTER :: matrix_os => null()
124 TYPE(dbcsr_type), POINTER :: matrix_buf1_ortho => null()
125 TYPE(dbcsr_type), POINTER :: matrix_buf2_ortho => null()
126
127 REAL(kind=dp), DIMENSION(:), POINTER :: evals => null()
128 REAL(kind=dp), DIMENSION(:), POINTER :: dum => null()
129
130 ! matrix os valid
131 LOGICAL :: os_valid = .false.
132
133 ! for efficient/parallel writing to the blacs_matrix
134 TYPE(mp_para_env_type), POINTER :: para_env => null()
135 TYPE(cp_blacs_env_type), POINTER :: blacs_env => null()
136
137 ! mo-like vectors
138 TYPE(dbcsr_type), POINTER :: matrix_c0 => null(), matrix_sc0 => null(), matrix_psc0 => null()
139
140 ! OT / IR
141 TYPE(dbcsr_type), POINTER :: buf1_k_k_nosym => null(), buf2_k_k_nosym => null(), &
142 buf3_k_k_nosym => null(), buf4_k_k_nosym => null(), &
143 buf1_k_k_sym => null(), buf2_k_k_sym => null(), buf3_k_k_sym => null(), buf4_k_k_sym => null(), &
144 p_k_k_sym => null(), buf1_n_k => null(), buf1_n_k_dp => null()
145
146 ! only here for the ease of programming. These will have to be supplied
147 ! explicitly at all times
148 TYPE(dbcsr_type), POINTER :: matrix_x => null(), matrix_sx => null(), matrix_gx => null()
149 TYPE(dbcsr_type), POINTER :: matrix_dx => null(), matrix_gx_old => null()
150
151 LOGICAL :: use_gx_old = .false., use_dx = .false.
152
153 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h_e => null(), matrix_h_x => null()
154
155 REAL(kind=dp), DIMENSION(:, :), POINTER :: ls_diis => null()
156 REAL(kind=dp), DIMENSION(:, :), POINTER :: lss_diis => null()
157 REAL(kind=dp), DIMENSION(:), POINTER :: c_diis => null()
158 REAL(kind=dp), DIMENSION(:), POINTER :: c_broy => null()
159 REAL(kind=dp), DIMENSION(:), POINTER :: energy_h => null()
160 INTEGER, DIMENSION(:), POINTER :: ipivot => null()
161
162 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
163 INTEGER :: line_search_left = -1, line_search_right = -1, line_search_mid = -1
164 INTEGER :: line_search_count = -1
165 LOGICAL :: line_search_might_be_done = .false.
166 REAL(kind=dp) :: delta = -1.0_dp, gnorm = -1.0_dp, gnorm_old = -1.0_dp, etotal = -1.0_dp, gradient = -1.0_dp
167 LOGICAL :: energy_only = .false.
168 INTEGER :: diis_iter = -1
169 CHARACTER(LEN=8) :: ot_method_full = ""
170 INTEGER :: ot_count = -1
171 REAL(kind=dp) :: ds_min = -1.0_dp
172 REAL(kind=dp) :: broyden_adaptive_sigma = -1.0_dp
173
174 LOGICAL :: do_taylor = .false.
175 INTEGER :: taylor_order = -1
176 REAL(kind=dp) :: largest_eval_upper_bound = -1.0_dp
177
178 ! second part of the variables, if an explicit rotation is required as well
179 TYPE(dbcsr_type), POINTER :: rot_mat_u => null() ! rotation matrix
180 TYPE(dbcsr_type), POINTER :: rot_mat_x => null() ! antisymmetric matrix that parametrises rot_matrix_u
181 TYPE(dbcsr_type), POINTER :: rot_mat_dedu => null() ! derivative of the total energy wrt to u
182 TYPE(dbcsr_type), POINTER :: rot_mat_chc => null() ! for convencience, the matrix c^T H c
183
184 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_e => null()
185 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rot_mat_h_x => null()
186 TYPE(dbcsr_type), POINTER :: rot_mat_gx => null()
187 TYPE(dbcsr_type), POINTER :: rot_mat_gx_old => null()
188 TYPE(dbcsr_type), POINTER :: rot_mat_dx => null()
189
190 REAL(kind=dp), DIMENSION(:), POINTER :: rot_mat_evals => null()
191 TYPE(dbcsr_type), POINTER :: rot_mat_evec_re => null()
192 TYPE(dbcsr_type), POINTER :: rot_mat_evec_im => null()
193
194 ! third part of the variables, if we need to optimize orbital energies
195 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_x => null()
196 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_dx => null()
197 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_gx => null()
198 REAL(kind=dp), POINTER, DIMENSION(:) :: ener_gx_old => null()
199 REAL(kind=dp), POINTER, DIMENSION(:, :) :: ener_h_e => null()
200 REAL(kind=dp), POINTER, DIMENSION(:, :) :: ener_h_x => null()
201 END TYPE qs_ot_type
202
203 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'qs_ot_types'
204
205CONTAINS
206
207! **************************************************************************************************
208!> \brief sets default values for the settings type
209!> \param settings ...
210!> \par History
211!> 10.2004 created [Joost VandeVondele]
212! **************************************************************************************************
213 SUBROUTINE qs_ot_settings_init(settings)
214 TYPE(qs_ot_settings_type) :: settings
215
216 settings%ot_method = "CG"
217 settings%ot_algorithm = "TOD"
218 settings%diis_m = 7
219 settings%preconditioner_name = "FULL_KINETIC"
220 settings%preconditioner_type = ot_precond_full_kinetic
221 settings%cholesky_type = cholesky_reduce
222 settings%precond_solver_name = "CHOLESKY_INVERSE"
223 settings%precond_solver_type = ot_precond_solver_inv_chol
224 settings%line_search_method = "2PNT"
225 settings%ds_min = 0.15_dp
226 settings%safer_diis = .true.
227 settings%energy_gap = 0.2_dp
228 settings%eps_taylor = 1.0e-16_dp
229 settings%max_taylor = 4
230 settings%gold_target = 0.01_dp
231 settings%do_rotation = .false.
232 settings%do_ener = .false.
233 settings%irac_degree = 4
234 settings%max_irac = 50
235 settings%eps_irac = 1.0e-10_dp
236 settings%eps_irac_quick_exit = 1.0e-5_dp
237 settings%eps_irac_switch = 1.0e-2
238 settings%eps_irac_filter_matrix = 0.0_dp
239 settings%on_the_fly_loc = .false.
240 settings%ortho_irac = "CHOL"
241 settings%ks = .true.
242 settings%occupation_preconditioner = .false.
243 settings%add_nondiag_energy = .false.
244 settings%nondiag_energy_strength = 0.0_dp
245 END SUBROUTINE qs_ot_settings_init
246
247! **************************************************************************************************
248!> \brief init matrices, needs c0 and sc0 so that c0*sc0=1
249!> \param qs_ot_env ...
250! **************************************************************************************************
251 SUBROUTINE qs_ot_init(qs_ot_env)
252 TYPE(qs_ot_type) :: qs_ot_env
253
254 qs_ot_env%OT_energy(:) = 0.0_dp
255 qs_ot_env%OT_pos(:) = 0.0_dp
256 qs_ot_env%OT_grad(:) = 0.0_dp
257 qs_ot_env%line_search_count = 0
258
259 qs_ot_env%energy_only = .false.
260 qs_ot_env%gnorm_old = 1.0_dp
261 qs_ot_env%diis_iter = 0
262 qs_ot_env%ds_min = qs_ot_env%settings%ds_min
263 qs_ot_env%os_valid = .false.
264
265 CALL dbcsr_set(qs_ot_env%matrix_gx, 0.0_dp)
266
267 IF (qs_ot_env%use_dx) &
268 CALL dbcsr_set(qs_ot_env%matrix_dx, 0.0_dp)
269
270 IF (qs_ot_env%use_gx_old) &
271 CALL dbcsr_set(qs_ot_env%matrix_gx_old, 0.0_dp)
272
273 IF (qs_ot_env%settings%do_rotation) THEN
274 CALL dbcsr_set(qs_ot_env%rot_mat_gx, 0.0_dp)
275 IF (qs_ot_env%use_dx) &
276 CALL dbcsr_set(qs_ot_env%rot_mat_dx, 0.0_dp)
277 IF (qs_ot_env%use_gx_old) &
278 CALL dbcsr_set(qs_ot_env%rot_mat_gx_old, 0.0_dp)
279 END IF
280 IF (qs_ot_env%settings%do_ener) THEN
281 qs_ot_env%ener_gx(:) = 0.0_dp
282 IF (qs_ot_env%use_dx) &
283 qs_ot_env%ener_dx(:) = 0.0_dp
284 IF (qs_ot_env%use_gx_old) &
285 qs_ot_env%ener_gx_old(:) = 0.0_dp
286 END IF
287
288 END SUBROUTINE qs_ot_init
289
290! **************************************************************************************************
291!> \brief allocates the data in qs_ot_env, for a calculation with fm_struct_ref
292!> ortho_k allows for specifying an additional orthogonal subspace (i.e. c will
293!> be kept orthogonal provided c0 was, used in qs_ot_eigensolver)
294!> \param qs_ot_env ...
295!> \param matrix_s ...
296!> \param fm_struct_ref ...
297!> \param ortho_k ...
298! **************************************************************************************************
299 SUBROUTINE qs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k)
300 TYPE(qs_ot_type) :: qs_ot_env
301 TYPE(dbcsr_type), POINTER :: matrix_s
302 TYPE(cp_fm_struct_type), POINTER :: fm_struct_ref
303 INTEGER, OPTIONAL :: ortho_k
304
305 INTEGER :: i, k, m_diis, my_ortho_k, n, ncoef
306 TYPE(cp_blacs_env_type), POINTER :: context
307 TYPE(mp_para_env_type), POINTER :: para_env
308
309 CALL cite_reference(vandevondele2003)
310
311 NULLIFY (qs_ot_env%preconditioner)
312 NULLIFY (qs_ot_env%matrix_psc0)
313 NULLIFY (qs_ot_env%para_env)
314 NULLIFY (qs_ot_env%blacs_env)
315
316 CALL cp_fm_struct_get(fm_struct_ref, nrow_global=n, ncol_global=k, &
317 para_env=para_env, context=context)
318
319 qs_ot_env%para_env => para_env
320 qs_ot_env%blacs_env => context
321 CALL para_env%retain()
322 CALL context%retain()
323
324 IF (PRESENT(ortho_k)) THEN
325 my_ortho_k = ortho_k
326 ELSE
327 my_ortho_k = k
328 END IF
329
330 m_diis = qs_ot_env%settings%diis_m
331
332 qs_ot_env%use_gx_old = .false.
333 qs_ot_env%use_dx = .false.
334
335 SELECT CASE (qs_ot_env%settings%ot_method)
336 CASE ("SD")
337 ! nothing
338 CASE ("CG")
339 qs_ot_env%use_gx_old = .true.
340 qs_ot_env%use_dx = .true.
341 CASE ("DIIS", "BROY")
342 IF (m_diis .LT. 1) cpabort("m_diis less than one")
343 CASE DEFAULT
344 cpabort("Unknown option")
345 END SELECT
346
347 IF (qs_ot_env%settings%ot_method .EQ. "DIIS" .OR. &
348 qs_ot_env%settings%ot_method .EQ. "BROY") THEN
349 ALLOCATE (qs_ot_env%ls_diis(m_diis + 1, m_diis + 1))
350 qs_ot_env%ls_diis = 0.0_dp
351 ALLOCATE (qs_ot_env%lss_diis(m_diis + 1, m_diis + 1))
352 ALLOCATE (qs_ot_env%c_diis(m_diis + 1))
353 ALLOCATE (qs_ot_env%c_broy(m_diis))
354 ALLOCATE (qs_ot_env%energy_h(m_diis))
355 ALLOCATE (qs_ot_env%ipivot(m_diis + 1))
356 END IF
357
358 ALLOCATE (qs_ot_env%evals(k))
359 ALLOCATE (qs_ot_env%dum(k))
360
361 NULLIFY (qs_ot_env%matrix_os)
362 NULLIFY (qs_ot_env%matrix_buf1_ortho)
363 NULLIFY (qs_ot_env%matrix_buf2_ortho)
364 NULLIFY (qs_ot_env%matrix_p)
365 NULLIFY (qs_ot_env%matrix_r)
366 NULLIFY (qs_ot_env%matrix_sinp)
367 NULLIFY (qs_ot_env%matrix_cosp)
368 NULLIFY (qs_ot_env%matrix_sinp_b)
369 NULLIFY (qs_ot_env%matrix_cosp_b)
370 NULLIFY (qs_ot_env%matrix_buf1)
371 NULLIFY (qs_ot_env%matrix_buf2)
372 NULLIFY (qs_ot_env%matrix_buf3)
373 NULLIFY (qs_ot_env%matrix_buf4)
374 NULLIFY (qs_ot_env%matrix_c0)
375 NULLIFY (qs_ot_env%matrix_sc0)
376 NULLIFY (qs_ot_env%matrix_x)
377 NULLIFY (qs_ot_env%matrix_sx)
378 NULLIFY (qs_ot_env%matrix_gx)
379 NULLIFY (qs_ot_env%matrix_gx_old)
380 NULLIFY (qs_ot_env%matrix_dx)
381 NULLIFY (qs_ot_env%buf1_k_k_nosym)
382 NULLIFY (qs_ot_env%buf2_k_k_nosym)
383 NULLIFY (qs_ot_env%buf3_k_k_nosym)
384 NULLIFY (qs_ot_env%buf4_k_k_nosym)
385 NULLIFY (qs_ot_env%buf1_k_k_sym)
386 NULLIFY (qs_ot_env%buf2_k_k_sym)
387 NULLIFY (qs_ot_env%buf3_k_k_sym)
388 NULLIFY (qs_ot_env%buf4_k_k_sym)
389 NULLIFY (qs_ot_env%buf1_n_k)
390 NULLIFY (qs_ot_env%buf1_n_k_dp)
391 NULLIFY (qs_ot_env%p_k_k_sym)
392
393 ! COMMON MATRICES
394 CALL dbcsr_init_p(qs_ot_env%matrix_c0)
395 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_c0, template=matrix_s, n=k, &
396 sym=dbcsr_type_no_symmetry)
397
398 CALL dbcsr_init_p(qs_ot_env%matrix_sc0)
399 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sc0, template=matrix_s, n=my_ortho_k, &
400 sym=dbcsr_type_no_symmetry)
401
402 CALL dbcsr_init_p(qs_ot_env%matrix_x)
403 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_x, template=matrix_s, n=k, &
404 sym=dbcsr_type_no_symmetry)
405
406 CALL dbcsr_init_p(qs_ot_env%matrix_sx)
407 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_sx, template=matrix_s, n=k, &
408 sym=dbcsr_type_no_symmetry)
409
410 CALL dbcsr_init_p(qs_ot_env%matrix_gx)
411 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx, template=matrix_s, n=k, &
412 sym=dbcsr_type_no_symmetry)
413
414 IF (qs_ot_env%use_dx) THEN
415 CALL dbcsr_init_p(qs_ot_env%matrix_dx)
416 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_dx, template=matrix_s, n=k, &
417 sym=dbcsr_type_no_symmetry)
418 END IF
419
420 IF (qs_ot_env%use_gx_old) THEN
421 CALL dbcsr_init_p(qs_ot_env%matrix_gx_old)
422 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_gx_old, template=matrix_s, n=k, &
423 sym=dbcsr_type_no_symmetry)
424 END IF
425
426 SELECT CASE (qs_ot_env%settings%ot_algorithm)
427 CASE ("TOD")
428 CALL dbcsr_init_p(qs_ot_env%matrix_p)
429 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_p, template=matrix_s, m=k, n=k, &
430 sym=dbcsr_type_no_symmetry)
431
432 CALL dbcsr_init_p(qs_ot_env%matrix_r)
433 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_r, template=matrix_s, m=k, n=k, &
434 sym=dbcsr_type_no_symmetry)
435
436 CALL dbcsr_init_p(qs_ot_env%matrix_sinp)
437 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp, template=matrix_s, m=k, n=k, &
438 sym=dbcsr_type_no_symmetry)
439
440 CALL dbcsr_init_p(qs_ot_env%matrix_cosp)
441 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp, template=matrix_s, m=k, n=k, &
442 sym=dbcsr_type_no_symmetry)
443
444 CALL dbcsr_init_p(qs_ot_env%matrix_sinp_b)
445 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_sinp_b, template=matrix_s, m=k, n=k, &
446 sym=dbcsr_type_no_symmetry)
447
448 CALL dbcsr_init_p(qs_ot_env%matrix_cosp_b)
449 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_cosp_b, template=matrix_s, m=k, n=k, &
450 sym=dbcsr_type_no_symmetry)
451
452 CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
453 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
454 sym=dbcsr_type_no_symmetry)
455
456 CALL dbcsr_init_p(qs_ot_env%matrix_buf2)
457 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2, template=matrix_s, m=k, n=k, &
458 sym=dbcsr_type_no_symmetry)
459
460 CALL dbcsr_init_p(qs_ot_env%matrix_buf3)
461 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf3, template=matrix_s, m=k, n=k, &
462 sym=dbcsr_type_no_symmetry)
463
464 CALL dbcsr_init_p(qs_ot_env%matrix_buf4)
465 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf4, template=matrix_s, m=k, n=k, &
466 sym=dbcsr_type_no_symmetry)
467
468 CALL dbcsr_init_p(qs_ot_env%matrix_os)
469 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_os, template=matrix_s, m=my_ortho_k, n=my_ortho_k, &
470 sym=dbcsr_type_no_symmetry)
471
472 CALL dbcsr_init_p(qs_ot_env%matrix_buf1_ortho)
473 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1_ortho, template=matrix_s, m=my_ortho_k, n=k, &
474 sym=dbcsr_type_no_symmetry)
475
476 CALL dbcsr_init_p(qs_ot_env%matrix_buf2_ortho)
477 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf2_ortho, template=matrix_s, m=my_ortho_k, n=k, &
478 sym=dbcsr_type_no_symmetry)
479
480 CASE ("REF")
481 CALL dbcsr_init_p(qs_ot_env%buf1_k_k_nosym)
482 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_nosym, template=matrix_s, m=k, n=k, &
483 sym=dbcsr_type_no_symmetry)
484
485 CALL dbcsr_init_p(qs_ot_env%buf2_k_k_nosym)
486 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_nosym, template=matrix_s, m=k, n=k, &
487 sym=dbcsr_type_no_symmetry)
488
489 CALL dbcsr_init_p(qs_ot_env%buf3_k_k_nosym)
490 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_k_k_nosym, template=matrix_s, m=k, n=k, &
491 sym=dbcsr_type_no_symmetry)
492
493 CALL dbcsr_init_p(qs_ot_env%buf4_k_k_nosym)
494 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_nosym, template=matrix_s, m=k, n=k, &
495 sym=dbcsr_type_no_symmetry)
496
497 ! It claims to be symmetric but to avoid dbcsr confusion nonsymmetric is kept
498 CALL dbcsr_init_p(qs_ot_env%buf1_k_k_sym)
499 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf1_k_k_sym, template=matrix_s, m=k, n=k, &
500 sym=dbcsr_type_no_symmetry)
501
502 CALL dbcsr_init_p(qs_ot_env%buf2_k_k_sym)
503 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf2_k_k_sym, template=matrix_s, m=k, n=k, &
504 sym=dbcsr_type_no_symmetry)
505
506 CALL dbcsr_init_p(qs_ot_env%buf3_k_k_sym)
507 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf3_k_k_sym, template=matrix_s, m=k, n=k, &
508 sym=dbcsr_type_no_symmetry)
509 !
510 CALL dbcsr_init_p(qs_ot_env%buf4_k_k_sym)
511 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%buf4_k_k_sym, template=matrix_s, m=k, n=k, &
512 sym=dbcsr_type_no_symmetry)
513 !
514 CALL dbcsr_init_p(qs_ot_env%p_k_k_sym)
515 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%p_k_k_sym, template=matrix_s, m=k, n=k, &
516 sym=dbcsr_type_no_symmetry)
517 !
518 CALL dbcsr_init_p(qs_ot_env%buf1_n_k)
519 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%buf1_n_k, template=matrix_s, n=k, &
520 sym=dbcsr_type_no_symmetry)
521 !
522 CALL dbcsr_init_p(qs_ot_env%matrix_buf1)
523 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%matrix_buf1, template=matrix_s, m=k, n=k, &
524 sym=dbcsr_type_no_symmetry)
525
526 END SELECT
527
528 IF (qs_ot_env%settings%ot_method .EQ. "DIIS" .OR. &
529 qs_ot_env%settings%ot_method .EQ. "BROY") THEN
530 NULLIFY (qs_ot_env%matrix_h_e)
531 NULLIFY (qs_ot_env%matrix_h_x)
532 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_e, m_diis)
533 CALL dbcsr_allocate_matrix_set(qs_ot_env%matrix_h_x, m_diis)
534 DO i = 1, m_diis
535 CALL dbcsr_init_p(qs_ot_env%matrix_h_x(i)%matrix)
536 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_x(i)%matrix, template=matrix_s, n=k, &
537 sym=dbcsr_type_no_symmetry)
538
539 CALL dbcsr_init_p(qs_ot_env%matrix_h_e(i)%matrix)
540 CALL cp_dbcsr_m_by_n_from_row_template(qs_ot_env%matrix_h_e(i)%matrix, template=matrix_s, n=k, &
541 sym=dbcsr_type_no_symmetry)
542 END DO
543 END IF
544
545 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, &
546 qs_ot_env%rot_mat_gx, qs_ot_env%rot_mat_gx_old, qs_ot_env%rot_mat_dx, &
547 qs_ot_env%rot_mat_evals, qs_ot_env%rot_mat_dedu, qs_ot_env%rot_mat_chc, &
548 qs_ot_env%rot_mat_evec_re, qs_ot_env%rot_mat_evec_im)
549
550 IF (qs_ot_env%settings%do_rotation) THEN
551 CALL dbcsr_init_p(qs_ot_env%rot_mat_u)
552 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_u, template=matrix_s, m=k, n=k, &
553 sym=dbcsr_type_no_symmetry)
554
555 CALL dbcsr_init_p(qs_ot_env%rot_mat_x)
556 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_x, template=matrix_s, m=k, n=k, &
557 sym=dbcsr_type_no_symmetry)
558
559 CALL dbcsr_init_p(qs_ot_env%rot_mat_dedu)
560 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_dedu, template=matrix_s, m=k, n=k, &
561 sym=dbcsr_type_no_symmetry)
562
563 CALL dbcsr_init_p(qs_ot_env%rot_mat_chc)
564 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_chc, template=matrix_s, m=k, n=k, &
565 sym=dbcsr_type_no_symmetry)
566
567 IF (qs_ot_env%settings%ot_method .EQ. "DIIS") THEN
568 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_e, m_diis)
569 CALL dbcsr_allocate_matrix_set(qs_ot_env%rot_mat_h_x, m_diis)
570 DO i = 1, m_diis
571 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_e(i)%matrix)
572 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_e(i)%matrix, template=matrix_s, m=k, n=k, &
573 sym=dbcsr_type_no_symmetry)
574
575 CALL dbcsr_init_p(qs_ot_env%rot_mat_h_x(i)%matrix)
576 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_h_x(i)%matrix, template=matrix_s, m=k, n=k, &
577 sym=dbcsr_type_no_symmetry)
578 END DO
579 END IF
580
581 ALLOCATE (qs_ot_env%rot_mat_evals(k))
582 CALL dbcsr_init_p(qs_ot_env%rot_mat_evec_re)
583 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec_re, template=matrix_s, m=k, n=k, &
584 sym=dbcsr_type_no_symmetry)
585 CALL dbcsr_init_p(qs_ot_env%rot_mat_evec_im)
586 CALL cp_dbcsr_m_by_n_from_template(qs_ot_env%rot_mat_evec_im, template=matrix_s, m=k, n=k, &
587 sym=dbcsr_type_no_symmetry)
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! **************************************************************************************************
631!> \brief deallocates data
632!> \param qs_ot_env ...
633! **************************************************************************************************
634 SUBROUTINE qs_ot_destroy(qs_ot_env)
635 TYPE(qs_ot_type) :: qs_ot_env
636
637 CALL mp_para_env_release(qs_ot_env%para_env)
638 CALL cp_blacs_env_release(qs_ot_env%blacs_env)
639
640 DEALLOCATE (qs_ot_env%evals)
641 DEALLOCATE (qs_ot_env%dum)
642
643 IF (ASSOCIATED(qs_ot_env%matrix_os)) CALL dbcsr_release_p(qs_ot_env%matrix_os)
644 IF (ASSOCIATED(qs_ot_env%matrix_p)) CALL dbcsr_release_p(qs_ot_env%matrix_p)
645 IF (ASSOCIATED(qs_ot_env%matrix_cosp)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp)
646 IF (ASSOCIATED(qs_ot_env%matrix_sinp)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp)
647 IF (ASSOCIATED(qs_ot_env%matrix_r)) CALL dbcsr_release_p(qs_ot_env%matrix_r)
648 IF (ASSOCIATED(qs_ot_env%matrix_cosp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_cosp_b)
649 IF (ASSOCIATED(qs_ot_env%matrix_sinp_b)) CALL dbcsr_release_p(qs_ot_env%matrix_sinp_b)
650 IF (ASSOCIATED(qs_ot_env%matrix_buf1)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1)
651 IF (ASSOCIATED(qs_ot_env%matrix_buf2)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2)
652 IF (ASSOCIATED(qs_ot_env%matrix_buf3)) CALL dbcsr_release_p(qs_ot_env%matrix_buf3)
653 IF (ASSOCIATED(qs_ot_env%matrix_buf4)) CALL dbcsr_release_p(qs_ot_env%matrix_buf4)
654 IF (ASSOCIATED(qs_ot_env%matrix_buf1_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf1_ortho)
655 IF (ASSOCIATED(qs_ot_env%matrix_buf2_ortho)) CALL dbcsr_release_p(qs_ot_env%matrix_buf2_ortho)
656 IF (ASSOCIATED(qs_ot_env%matrix_c0)) CALL dbcsr_release_p(qs_ot_env%matrix_c0)
657 IF (ASSOCIATED(qs_ot_env%matrix_sc0)) CALL dbcsr_release_p(qs_ot_env%matrix_sc0)
658 IF (ASSOCIATED(qs_ot_env%matrix_psc0)) CALL dbcsr_release_p(qs_ot_env%matrix_psc0)
659 IF (ASSOCIATED(qs_ot_env%matrix_x)) CALL dbcsr_release_p(qs_ot_env%matrix_x)
660 IF (ASSOCIATED(qs_ot_env%matrix_sx)) CALL dbcsr_release_p(qs_ot_env%matrix_sx)
661 IF (ASSOCIATED(qs_ot_env%matrix_gx)) CALL dbcsr_release_p(qs_ot_env%matrix_gx)
662 IF (ASSOCIATED(qs_ot_env%matrix_dx)) CALL dbcsr_release_p(qs_ot_env%matrix_dx)
663 IF (ASSOCIATED(qs_ot_env%matrix_gx_old)) CALL dbcsr_release_p(qs_ot_env%matrix_gx_old)
664 IF (ASSOCIATED(qs_ot_env%buf1_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_nosym)
665 IF (ASSOCIATED(qs_ot_env%buf2_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_nosym)
666 IF (ASSOCIATED(qs_ot_env%buf3_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_nosym)
667 IF (ASSOCIATED(qs_ot_env%buf4_k_k_nosym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_nosym)
668 IF (ASSOCIATED(qs_ot_env%p_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%p_k_k_sym)
669 IF (ASSOCIATED(qs_ot_env%buf1_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf1_k_k_sym)
670 IF (ASSOCIATED(qs_ot_env%buf2_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf2_k_k_sym)
671 IF (ASSOCIATED(qs_ot_env%buf3_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf3_k_k_sym)
672 IF (ASSOCIATED(qs_ot_env%buf4_k_k_sym)) CALL dbcsr_release_p(qs_ot_env%buf4_k_k_sym)
673 IF (ASSOCIATED(qs_ot_env%buf1_n_k)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k)
674 IF (ASSOCIATED(qs_ot_env%buf1_n_k_dp)) CALL dbcsr_release_p(qs_ot_env%buf1_n_k_dp)
675
676 IF (qs_ot_env%settings%ot_method .EQ. "DIIS" .OR. &
677 qs_ot_env%settings%ot_method .EQ. "BROY") THEN
678 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_x)
679 CALL dbcsr_deallocate_matrix_set(qs_ot_env%matrix_h_e)
680 DEALLOCATE (qs_ot_env%ls_diis)
681 DEALLOCATE (qs_ot_env%lss_diis)
682 DEALLOCATE (qs_ot_env%c_diis)
683 DEALLOCATE (qs_ot_env%c_broy)
684 DEALLOCATE (qs_ot_env%energy_h)
685 DEALLOCATE (qs_ot_env%ipivot)
686 END IF
687
688 IF (qs_ot_env%settings%do_rotation) THEN
689
690 IF (ASSOCIATED(qs_ot_env%rot_mat_u)) CALL dbcsr_release_p(qs_ot_env%rot_mat_u)
691 IF (ASSOCIATED(qs_ot_env%rot_mat_x)) CALL dbcsr_release_p(qs_ot_env%rot_mat_x)
692 IF (ASSOCIATED(qs_ot_env%rot_mat_dedu)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dedu)
693 IF (ASSOCIATED(qs_ot_env%rot_mat_chc)) CALL dbcsr_release_p(qs_ot_env%rot_mat_chc)
694
695 IF (qs_ot_env%settings%ot_method .EQ. "DIIS") THEN
696 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_x)
697 CALL dbcsr_deallocate_matrix_set(qs_ot_env%rot_mat_h_e)
698 END IF
699
700 DEALLOCATE (qs_ot_env%rot_mat_evals)
701 IF (ASSOCIATED(qs_ot_env%rot_mat_evec_re)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec_re)
702 IF (ASSOCIATED(qs_ot_env%rot_mat_evec_im)) CALL dbcsr_release_p(qs_ot_env%rot_mat_evec_im)
703 IF (ASSOCIATED(qs_ot_env%rot_mat_gx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx)
704 IF (ASSOCIATED(qs_ot_env%rot_mat_gx_old)) CALL dbcsr_release_p(qs_ot_env%rot_mat_gx_old)
705 IF (ASSOCIATED(qs_ot_env%rot_mat_dx)) CALL dbcsr_release_p(qs_ot_env%rot_mat_dx)
706 END IF
707
708 IF (qs_ot_env%settings%do_ener) THEN
709 DEALLOCATE (qs_ot_env%ener_x)
710 DEALLOCATE (qs_ot_env%ener_gx)
711 IF (qs_ot_env%settings%ot_method .EQ. "DIIS") THEN
712 DEALLOCATE (qs_ot_env%ener_h_x)
713 DEALLOCATE (qs_ot_env%ener_h_e)
714 END IF
715 IF (qs_ot_env%use_dx) THEN
716 DEALLOCATE (qs_ot_env%ener_dx)
717 END IF
718 IF (qs_ot_env%use_gx_old) THEN
719 DEALLOCATE (qs_ot_env%ener_gx_old)
720 END IF
721 END IF
722
723 END SUBROUTINE qs_ot_destroy
724
725! **************************************************************************************************
726!> \brief ...
727!> \param settings ...
728!> \param ot_section ...
729!> \param output_unit ...
730! **************************************************************************************************
731 SUBROUTINE ot_readwrite_input(settings, ot_section, output_unit)
732 TYPE(qs_ot_settings_type) :: settings
733 TYPE(section_vals_type), POINTER :: ot_section
734 INTEGER, INTENT(IN) :: output_unit
735
736 CHARACTER(len=*), PARAMETER :: routinen = 'ot_readwrite_input'
737
738 INTEGER :: handle, ls_method, ot_algorithm, &
739 ot_method, ot_ortho_irac
740
741 CALL timeset(routinen, handle)
742
743 ! choose algorithm
744 CALL section_vals_val_get(ot_section, "ALGORITHM", i_val=ot_algorithm)
745 SELECT CASE (ot_algorithm)
746 CASE (ot_algo_taylor_or_diag)
747 settings%ot_algorithm = "TOD"
748 CASE (ot_algo_irac)
749 CALL cite_reference(weber2008)
750 settings%ot_algorithm = "REF"
751 CASE DEFAULT
752 cpabort("Value unknown")
753 END SELECT
754
755 ! irac input
756 CALL section_vals_val_get(ot_section, "IRAC_DEGREE", i_val=settings%irac_degree)
757 IF (settings%irac_degree < 2 .OR. settings%irac_degree > 4) THEN
758 cpabort("READ OT IRAC_DEGREE: Value unknown")
759 END IF
760 CALL section_vals_val_get(ot_section, "MAX_IRAC", i_val=settings%max_irac)
761 IF (settings%max_irac < 1) THEN
762 cpabort("READ OT MAX_IRAC: VALUE MUST BE GREATER THAN ZERO")
763 END IF
764 CALL section_vals_val_get(ot_section, "EPS_IRAC_FILTER_MATRIX", r_val=settings%eps_irac_filter_matrix)
765 CALL section_vals_val_get(ot_section, "EPS_IRAC", r_val=settings%eps_irac)
766 IF (settings%eps_irac < 0.0_dp) THEN
767 cpabort("READ OT EPS_IRAC: VALUE MUST BE GREATER THAN ZERO")
768 END IF
769 CALL section_vals_val_get(ot_section, "EPS_IRAC_QUICK_EXIT", r_val=settings%eps_irac_quick_exit)
770 IF (settings%eps_irac_quick_exit < 0.0_dp) THEN
771 cpabort("READ OT EPS_IRAC_QUICK_EXIT: VALUE MUST BE GREATER THAN ZERO")
772 END IF
773
774 CALL section_vals_val_get(ot_section, "EPS_IRAC_SWITCH", r_val=settings%eps_irac_switch)
775 IF (settings%eps_irac_switch < 0.0_dp) THEN
776 cpabort("READ OT EPS_IRAC_SWITCH: VALUE MUST BE GREATER THAN ZERO")
777 END IF
778
779 CALL section_vals_val_get(ot_section, "ORTHO_IRAC", i_val=ot_ortho_irac)
780 SELECT CASE (ot_ortho_irac)
781 CASE (ot_chol_irac)
782 settings%ortho_irac = "CHOL"
783 CASE (ot_poly_irac)
784 settings%ortho_irac = "POLY"
785 CASE (ot_lwdn_irac)
786 settings%ortho_irac = "LWDN"
787 CASE DEFAULT
788 cpabort("READ OT ORTHO_IRAC: Value unknown")
789 END SELECT
790
791 CALL section_vals_val_get(ot_section, "ON_THE_FLY_LOC", l_val=settings%on_the_fly_loc)
792
793 CALL section_vals_val_get(ot_section, "MINIMIZER", i_val=ot_method)
794 ! compatibility
795 SELECT CASE (ot_method)
796 CASE (ot_mini_sd)
797 settings%ot_method = "SD"
798 CASE (ot_mini_cg)
799 settings%ot_method = "CG"
800 CASE (ot_mini_diis)
801 settings%ot_method = "DIIS"
802 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
803 CASE (ot_mini_broyden)
804 CALL section_vals_val_get(ot_section, "N_HISTORY_VEC", i_val=settings%diis_m)
805 CALL section_vals_val_get(ot_section, "BROYDEN_BETA", r_val=settings%broyden_beta)
806 CALL section_vals_val_get(ot_section, "BROYDEN_GAMMA", r_val=settings%broyden_gamma)
807 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA", r_val=settings%broyden_sigma)
808 CALL section_vals_val_get(ot_section, "BROYDEN_ETA", r_val=settings%broyden_eta)
809 CALL section_vals_val_get(ot_section, "BROYDEN_OMEGA", r_val=settings%broyden_omega)
810 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_DECREASE", r_val=settings%broyden_sigma_decrease)
811 CALL section_vals_val_get(ot_section, "BROYDEN_SIGMA_MIN", r_val=settings%broyden_sigma_min)
812 CALL section_vals_val_get(ot_section, "BROYDEN_FORGET_HISTORY", l_val=settings%broyden_forget_history)
813 CALL section_vals_val_get(ot_section, "BROYDEN_ADAPTIVE_SIGMA", l_val=settings%broyden_adaptive_sigma)
814 CALL section_vals_val_get(ot_section, "BROYDEN_ENABLE_FLIP", l_val=settings%broyden_enable_flip)
815 settings%ot_method = "BROY"
816 CASE DEFAULT
817 cpabort("READ OTSCF MINIMIZER: Value unknown")
818 END SELECT
819 CALL section_vals_val_get(ot_section, "SAFER_DIIS", l_val=settings%safer_diis)
820 CALL section_vals_val_get(ot_section, "LINESEARCH", i_val=ls_method)
821 SELECT CASE (ls_method)
822 CASE (ls_none)
823 settings%line_search_method = "NONE"
824 CASE (ls_2pnt)
825 settings%line_search_method = "2PNT"
826 CASE (ls_3pnt)
827 settings%line_search_method = "3PNT"
828 CASE (ls_gold)
829 settings%line_search_method = "GOLD"
830 CALL section_vals_val_get(ot_section, "GOLD_TARGET", r_val=settings%gold_target)
831 CASE DEFAULT
832 cpabort("READ OTSCF LS: Value unknown")
833 END SELECT
834
835 CALL section_vals_val_get(ot_section, "PRECOND_SOLVER", i_val=settings%precond_solver_type)
836 SELECT CASE (settings%precond_solver_type)
837 CASE (ot_precond_solver_default)
838 settings%precond_solver_name = "DEFAULT"
839 CASE (ot_precond_solver_inv_chol)
840 settings%precond_solver_name = "INVERSE_CHOLESKY"
841 CASE (ot_precond_solver_direct)
842 settings%precond_solver_name = "DIRECT"
843 CASE (ot_precond_solver_update)
844 settings%precond_solver_name = "INVERSE_UPDATE"
845 CASE DEFAULT
846 cpabort("READ OTSCF SOLVER: Value unknown")
847 END SELECT
848
849 !If these values are negative we will set them "optimal" for a given precondtioner below
850 CALL section_vals_val_get(ot_section, "STEPSIZE", r_val=settings%ds_min)
851 CALL section_vals_val_get(ot_section, "ENERGY_GAP", r_val=settings%energy_gap)
852
853 CALL section_vals_val_get(ot_section, "PRECONDITIONER", i_val=settings%preconditioner_type)
854 SELECT CASE (settings%preconditioner_type)
855 CASE (ot_precond_none)
856 settings%preconditioner_name = "NONE"
857 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
858 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
859 CASE (ot_precond_full_single)
860 settings%preconditioner_name = "FULL_SINGLE"
861 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
862 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
863 CASE (ot_precond_full_single_inverse)
864 settings%preconditioner_name = "FULL_SINGLE_INVERSE"
865 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.08_dp
866 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
867 CASE (ot_precond_full_all)
868 settings%preconditioner_name = "FULL_ALL"
869 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
870 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.08_dp
871 CASE (ot_precond_full_kinetic)
872 settings%preconditioner_name = "FULL_KINETIC"
873 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
874 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
875 CASE (ot_precond_s_inverse)
876 settings%preconditioner_name = "FULL_S_INVERSE"
877 IF (settings%ds_min < 0.0_dp) settings%ds_min = 0.15_dp
878 IF (settings%energy_gap < 0.0_dp) settings%energy_gap = 0.2_dp
879 CASE DEFAULT
880 cpabort("READ OTSCF PRECONDITIONER: Value unknown")
881 END SELECT
882 CALL section_vals_val_get(ot_section, "CHOLESKY", i_val=settings%cholesky_type)
883 CALL section_vals_val_get(ot_section, "EPS_TAYLOR", r_val=settings%eps_taylor)
884 CALL section_vals_val_get(ot_section, "MAX_TAYLOR", i_val=settings%max_taylor)
885 CALL section_vals_val_get(ot_section, "ROTATION", l_val=settings%do_rotation)
886 CALL section_vals_val_get(ot_section, "ENERGIES", l_val=settings%do_ener)
887 CALL section_vals_val_get(ot_section, "OCCUPATION_PRECONDITIONER", &
888 l_val=settings%occupation_preconditioner)
889 CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY", l_val=settings%add_nondiag_energy)
890 CALL section_vals_val_get(ot_section, "NONDIAG_ENERGY_STRENGTH", &
891 r_val=settings%nondiag_energy_strength)
892 ! not yet fully implemented
893 cpassert(.NOT. settings%do_ener)
894
895 ! write OT output
896
897 IF (output_unit > 0) THEN
898 WRITE (output_unit, '(/,A)') " ----------------------------------- OT ---------------------------------------"
899 IF (settings%do_rotation) THEN
900 WRITE (output_unit, '(A)') " Allowing for rotations "
901 END IF
902 IF (settings%do_ener) THEN
903 WRITE (output_unit, '(A,L2)') " Optimizing orbital energies "
904 END IF
905 SELECT CASE (settings%OT_METHOD)
906 CASE ("SD")
907 WRITE (output_unit, '(A)') " Minimizer : SD : steepest descent"
908 CASE ("CG")
909 WRITE (output_unit, '(A)') " Minimizer : CG : conjugate gradient"
910 CASE ("DIIS")
911 WRITE (output_unit, '(A)') " Minimizer : DIIS : direct inversion"
912 WRITE (output_unit, '(A)') " in the iterative subspace"
913 WRITE (output_unit, '(A,I3,A)') " using ", settings%diis_m, " DIIS vectors"
914 IF (settings%safer_diis) THEN
915 WRITE (output_unit, '(A,I3,A)') " safer DIIS on"
916 ELSE
917 WRITE (output_unit, '(A,I3,A)') " safer DIIS off"
918 END IF
919 CASE ("BROY")
920 WRITE (output_unit, '(A)') " Minimizer : BROYDEN : Broyden "
921 WRITE (output_unit, '(A,F16.8)') " BETA : ", settings%broyden_beta
922 WRITE (output_unit, '(A,F16.8)') " GAMMA : ", settings%broyden_gamma
923 WRITE (output_unit, '(A,F16.8)') " SIGMA : ", settings%broyden_sigma
924 WRITE (output_unit, '(A,I3,A)') " using : - ", &
925 settings%diis_m, " BROYDEN vectors"
926 CASE DEFAULT
927 WRITE (output_unit, '(3A)') " Minimizer : ", settings%OT_METHOD, " : UNKNOWN"
928 END SELECT
929 SELECT CASE (settings%preconditioner_name)
930 CASE ("FULL_SINGLE")
931 WRITE (output_unit, '(A)') " Preconditioner : FULL_SINGLE : diagonalization based"
932 CASE ("FULL_SINGLE_INVERSE")
933 WRITE (output_unit, '(A,/,A)') " Preconditioner : FULL_SINGLE_INVERSE : inversion of ", &
934 " H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T"
935 CASE ("FULL_ALL")
936 WRITE (output_unit, '(A)') " Preconditioner : FULL_ALL : diagonalization, state selective"
937 CASE ("FULL_KINETIC")
938 WRITE (output_unit, '(A)') " Preconditioner : FULL_KINETIC : inversion of T + eS"
939 CASE ("FULL_S_INVERSE")
940 WRITE (output_unit, '(A)') " Preconditioner : FULL_S_INVERSE : cholesky inversion of S"
941 CASE ("SPARSE_DIAG")
942 WRITE (output_unit, '(A)') &
943 " Preconditioner : SPARSE_DIAG : diagonal atomic block diagonalization"
944 CASE ("SPARSE_KINETIC")
945 WRITE (output_unit, '(A)') " Preconditioner : SPARSE_KINETIC : sparse linear solver for T + eS"
946 CASE ("NONE")
947 WRITE (output_unit, '(A)') " Preconditioner : NONE"
948 CASE DEFAULT
949 WRITE (output_unit, '(3A)') " Preconditioner : ", settings%preconditioner_name, " : UNKNOWN"
950 END SELECT
951
952 WRITE (output_unit, '(A)') " Precond_solver : "//trim(settings%precond_solver_name)
953
954 IF (settings%OT_METHOD .EQ. "SD" .OR. settings%OT_METHOD .EQ. "CG") THEN
955 SELECT CASE (settings%line_search_method)
956 CASE ("2PNT")
957 WRITE (output_unit, '(A)') " Line search : 2PNT : 2 energies, one gradient"
958 CASE ("3PNT")
959 WRITE (output_unit, '(A)') " Line search : 3PNT : 3 energies"
960 CASE ("GOLD")
961 WRITE (output_unit, '(A)') " Line search : GOLD : bracketing and golden section search"
962 WRITE (output_unit, '(A,F14.8)') " target rel accuracy : ", settings%gold_target
963 CASE ("NONE")
964 WRITE (output_unit, '(A)') " Line search : NONE"
965 CASE DEFAULT
966 WRITE (output_unit, '(3A)') " Line search : ", settings%line_search_method, " : UNKNOWN"
967 END SELECT
968 END IF
969 WRITE (output_unit, '(A,F14.8,T49,A,F14.8)') " stepsize :", settings%ds_min, &
970 " energy_gap :", settings%energy_gap
971 IF (settings%ot_algorithm .EQ. 'TOD') THEN
972 WRITE (output_unit, '(A,E14.5,T49,A,I14)') " eps_taylor :", settings%eps_taylor, &
973 " max_taylor :", settings%max_taylor
974 END IF
975 IF (settings%ot_algorithm .EQ. 'REF') THEN
976 WRITE (output_unit, '(A,1X,A,T49,A,I14)') " ortho_irac :", settings%ortho_irac, &
977 " irac_degree :", settings%irac_degree
978 WRITE (output_unit, '(A,I14,T49,A,E14.5)') " max_irac :", settings%max_irac, &
979 " eps_irac :", settings%eps_irac
980 WRITE (output_unit, '(A,E14.5,T49,A,E10.3)') " eps_irac_switch:", settings%eps_irac_switch, &
981 " eps_irac_quick_exit:", settings%eps_irac_quick_exit
982 WRITE (output_unit, '(A,L2)') " on_the_fly_loc :", settings%on_the_fly_loc
983 END IF
984 WRITE (output_unit, '(A)') " ----------------------------------- OT ---------------------------------------"
985 WRITE (unit=output_unit, &
986 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
987 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
988 repeat("-", 78)
989 END IF
990
991 CALL timestop(handle)
992
993 END SUBROUTINE ot_readwrite_input
994
995END 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:220
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
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:955
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:912
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:440
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:512
input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:513
input_constants::ot_algo_irac
integer, parameter, public ot_algo_irac
Definition input_constants.F:511
input_constants::ot_algo_taylor_or_diag
integer, parameter, public ot_algo_taylor_or_diag
Definition input_constants.F:511
input_constants::ot_poly_irac
integer, parameter, public ot_poly_irac
Definition input_constants.F:512
input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:510
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:514
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:510
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:521
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:514
input_constants::ot_precond_solver_inv_chol
integer, parameter, public ot_precond_solver_inv_chol
Definition input_constants.F:521
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:514
input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:513
input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:513
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:514
input_constants::ot_lwdn_irac
integer, parameter, public ot_lwdn_irac
Definition input_constants.F:512
input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:513
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:924
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:514
input_constants::ot_mini_broyden
integer, parameter, public ot_mini_broyden
Definition input_constants.F:510
input_constants::ot_precond_solver_update
integer, parameter, public ot_precond_solver_update
Definition input_constants.F:521
input_constants::ot_mini_sd
integer, parameter, public ot_mini_sd
Definition input_constants.F:510
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:514
input_constants::ot_precond_solver_direct
integer, parameter, public ot_precond_solver_direct
Definition input_constants.F:521
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:1047
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)
init matrices, needs c0 and sc0 so that c0*sc0=1
Definition qs_ot_types.F:252
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:300
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:214
qs_ot_types::qs_ot_destroy
subroutine, public qs_ot_destroy(qs_ot_env)
deallocates data
Definition qs_ot_types.F:635
qs_ot_types::ot_readwrite_input
subroutine, public ot_readwrite_input(settings, ot_section, output_unit)
...
Definition qs_ot_types.F:732
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:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
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:763
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:99