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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 2000-2024 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 ! **************************************************************************************************
15 MODULE qs_ot_types
16  USE bibliography, ONLY: vandevondele2003,&
17  weber2008,&
18  cite_reference
19  USE cp_blacs_env, ONLY: cp_blacs_env_release,&
20  cp_blacs_env_type
21  USE cp_dbcsr_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 
206 CONTAINS
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 
997 END 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::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
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