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optimize_basis.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7MODULE optimize_basis
8 USE cp_blacs_env, ONLY: cp_blacs_env_type
9 USE cp_dbcsr_api, ONLY: dbcsr_p_type
10 USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
11 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
12 cp_fm_struct_release,&
13 cp_fm_struct_type
14 USE cp_fm_types, ONLY: cp_fm_release,&
15 cp_fm_type
16 USE cp_log_handling, ONLY: cp_get_default_logger,&
17 cp_logger_get_default_unit_nr,&
18 cp_logger_type
19 USE cp_output_handling, ONLY: silent_print_level
20 USE f77_interface, ONLY: create_force_env,&
21 destroy_force_env,&
22 f_env_add_defaults,&
23 f_env_get_from_id,&
24 f_env_rm_defaults,&
25 f_env_type
26 USE force_env_types, ONLY: force_env_get,&
27 force_env_type
28 USE global_types, ONLY: global_environment_type
29 USE input_constants, ONLY: restart_guess
30 USE input_cp2k_check, ONLY: check_cp2k_input
31 USE input_cp2k_read, ONLY: empty_initial_variables,&
32 read_input
33 USE input_section_types, ONLY: section_type,&
34 section_vals_duplicate,&
35 section_vals_get,&
36 section_vals_get_subs_vals,&
37 section_vals_release,&
38 section_vals_type,&
39 section_vals_val_get,&
40 section_vals_val_set
41 USE kinds, ONLY: default_path_length,&
42 default_string_length,&
43 dp
44 USE machine, ONLY: m_chdir,&
45 m_getcwd,&
46 m_walltime
47 USE message_passing, ONLY: mp_comm_type,&
48 mp_para_env_release,&
49 mp_para_env_type
50 USE optbas_fenv_manipulation, ONLY: allocate_mo_sets,&
51 calculate_ks_matrix,&
52 calculate_overlap_inverse,&
53 modify_input_settings,&
54 update_basis_set
55 USE optbas_frontier_orbital_screening,ONLY: run_frontier_orbital_screening
56 USE optbas_frontier_orbitals_utils, ONLY: evaluate_frontier_orbitals_objective,&
57 frontier_orbitals_reference_init,&
58 frontier_orbitals_reference_release,&
59 frontier_orbitals_reference_type,&
60 frontier_orbitals_result_type,&
61 print_frontier_orbital_basis_sets
62 USE optbas_opt_utils, ONLY: evaluate_optvals,&
63 fit_mo_coeffs,&
64 optbas_build_neighborlist
65 USE optimize_basis_types, ONLY: basis_optimization_type,&
66 deallocate_basis_optimization_type,&
67 method_mo_fit_occ,&
68 method_mo_fit_occ_virtual,&
69 subset_type
70 USE optimize_basis_utils, ONLY: get_set_and_basis_id,&
71 optimize_basis_init_read_input,&
72 update_derived_basis_sets,&
73 write_basis
74 USE physcon, ONLY: evolt
75 USE powell, ONLY: powell_optimize
76 USE qs_environment, ONLY: qs_init
77 USE qs_environment_types, ONLY: get_qs_env,&
78 qs_env_create,&
79 qs_env_part_release,&
80 qs_env_release,&
81 qs_environment_type
82 USE qs_kind_types, ONLY: get_qs_kind_set,&
83 qs_kind_type
84 USE qs_ks_types, ONLY: get_ks_env,&
85 qs_ks_env_type,&
86 set_ks_env
87 USE qs_mo_types, ONLY: allocate_mo_set,&
88 deallocate_mo_set,&
89 get_mo_set,&
90 init_mo_set,&
91 mo_set_type
92 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
93 release_neighbor_list_sets
94 USE qs_neighbor_lists, ONLY: build_qs_neighbor_lists
95 USE qs_overlap, ONLY: build_overlap_matrix
96#include "./base/base_uses.f90"
97
98 IMPLICIT NONE
99 PRIVATE
100
101 PUBLIC :: run_optimize_basis
102
103 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'optimize_basis'
104
105CONTAINS
106
107! **************************************************************************************************
108!> \brief main entry point for methods aimed at optimizing basis sets
109!> \param input_declaration ...
110!> \param root_section ...
111!> \param para_env ...
112!> \param globenv ...
113!> \author Florian Schiffmann
114!> Jan Wilhelm, 08/2026: Add run_frontier_orbital_screening
115! **************************************************************************************************
116 SUBROUTINE run_optimize_basis(input_declaration, root_section, para_env, globenv)
117 TYPE(section_type), POINTER :: input_declaration
118 TYPE(section_vals_type), POINTER :: root_section
119 TYPE(mp_para_env_type), POINTER :: para_env
120 TYPE(global_environment_type), POINTER :: globenv
121
122 CHARACTER(len=*), PARAMETER :: routinen = 'run_optimize_basis'
123
124 INTEGER :: handle
125 LOGICAL :: frontier_orbitals_explicit, &
126 frontier_screening_explicit
127 TYPE(basis_optimization_type) :: opt_bas
128 TYPE(section_vals_type), POINTER :: frontier_orbitals_section, &
129 frontier_screening_section, &
130 optbas_section
131
132 CALL timeset(routinen, handle)
133
134 optbas_section => section_vals_get_subs_vals(root_section, "OPTIMIZE_BASIS")
135 frontier_orbitals_section => section_vals_get_subs_vals(optbas_section, "FRONTIER_ORBITALS")
136 frontier_screening_section => &
137 section_vals_get_subs_vals(optbas_section, "FRONTIER_ORBITAL_SCREENING")
138 CALL section_vals_get(frontier_orbitals_section, explicit=frontier_orbitals_explicit)
139 CALL section_vals_get(frontier_screening_section, explicit=frontier_screening_explicit)
140
141 IF (frontier_orbitals_explicit .AND. frontier_screening_explicit) THEN
142 cpabort("FRONTIER_ORBITALS and FRONTIER_ORBITAL_SCREENING cannot be activated together")
143 END IF
144
145 IF (frontier_screening_explicit) THEN
146 CALL run_frontier_orbital_screening( &
147 input_declaration, root_section, para_env, globenv, frontier_screening_section, driver_para_opt_basis)
148 ELSE
149 CALL optimize_basis_init_read_input(opt_bas, root_section, para_env)
150 CALL driver_para_opt_basis(opt_bas, input_declaration, para_env, globenv)
151 CALL deallocate_basis_optimization_type(opt_bas)
152 END IF
153
154 CALL timestop(handle)
155
156 END SUBROUTINE run_optimize_basis
157
158! **************************************************************************************************
159!> \brief driver routine for the parallel part of the method
160!> \param opt_bas ...
161!> \param input_declaration ...
162!> \param para_env ...
163!> \param globenv ...
164!> \param training_input ...
165!> \param reference ...
166!> \author Florian Schiffmann
167! **************************************************************************************************
168
169 SUBROUTINE driver_para_opt_basis(opt_bas, input_declaration, para_env, globenv, training_input, reference)
170 TYPE(basis_optimization_type) :: opt_bas
171 TYPE(section_type), POINTER :: input_declaration
172 TYPE(mp_para_env_type), POINTER :: para_env
173 TYPE(global_environment_type), POINTER :: globenv
174 TYPE(section_vals_type), OPTIONAL, POINTER :: training_input
175 TYPE(frontier_orbitals_reference_type), &
176 DIMENSION(:), INTENT(IN), OPTIONAL, TARGET :: reference
177
178 CHARACTER(len=*), PARAMETER :: routinen = 'driver_para_opt_basis'
179
180 INTEGER :: handle, n_groups_created
181 TYPE(mp_comm_type) :: opt_group
182 INTEGER, DIMENSION(:), POINTER :: group_distribution_p
183 INTEGER, DIMENSION(0:para_env%num_pe-1), TARGET :: group_distribution
184
185 CALL timeset(routinen, handle)
186 group_distribution_p => group_distribution
187 CALL opt_group%from_split(para_env, n_groups_created, group_distribution_p, &
188 n_subgroups=SIZE(opt_bas%group_partition), group_partition=opt_bas%group_partition)
189 opt_bas%opt_id = group_distribution(para_env%mepos) + 1
190 opt_bas%n_groups_created = n_groups_created
191 ALLOCATE (opt_bas%sub_sources(0:para_env%num_pe - 1))
192
193 IF (PRESENT(training_input)) THEN
194 cpassert(PRESENT(reference))
195 CALL driver_optimization_para_low(opt_bas, input_declaration, para_env, opt_group, &
196 globenv, training_input, reference)
197 ELSE
198 CALL driver_optimization_para_low(opt_bas, input_declaration, para_env, opt_group, globenv)
199 END IF
200
201 CALL opt_group%free()
202 CALL timestop(handle)
203
204 END SUBROUTINE driver_para_opt_basis
205
206! **************************************************************************************************
207!> \brief low level optimization routine includes initialization of the subsytems
208!> powell optimizer and deallocation of the various force envs
209!> \param opt_bas ...
210!> \param input_declaration ...
211!> \param para_env_top ...
212!> \param mpi_comm_opt ...
213!> \param globenv ...
214!> \param training_input ...
215!> \param reference ...
216!> \author Florian Schiffmann
217! **************************************************************************************************
218
219 SUBROUTINE driver_optimization_para_low(opt_bas, input_declaration, para_env_top, mpi_comm_opt, &
220 globenv, training_input, reference)
221 TYPE(basis_optimization_type) :: opt_bas
222 TYPE(section_type), POINTER :: input_declaration
223 TYPE(mp_para_env_type), POINTER :: para_env_top
224 TYPE(mp_comm_type), INTENT(IN) :: mpi_comm_opt
225 TYPE(global_environment_type), POINTER :: globenv
226 TYPE(section_vals_type), OPTIONAL, POINTER :: training_input
227 TYPE(frontier_orbitals_reference_type), &
228 DIMENSION(:), INTENT(IN), OPTIONAL, TARGET :: reference
229
230 CHARACTER(len=*), PARAMETER :: routinen = 'driver_optimization_para_low'
231
232 INTEGER :: handle, icalc, iopt, is, mp_id, &
233 outer_print_level, stat
234 INTEGER, ALLOCATABLE, DIMENSION(:) :: f_env_id
235 LOGICAL :: use_direct_qs, write_basis
236 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: tot_time
237 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: matrix_s_inv
238 TYPE(cp_logger_type), POINTER :: logger
239 TYPE(f_env_type), POINTER :: f_env
240 TYPE(frontier_orbitals_reference_type), &
241 ALLOCATABLE, DIMENSION(:), TARGET :: local_reference
242 TYPE(frontier_orbitals_reference_type), &
243 DIMENSION(:), POINTER :: active_reference
244 TYPE(frontier_orbitals_result_type), ALLOCATABLE, &
245 DIMENSION(:) :: initial_info, optimized_info
246 TYPE(mp_para_env_type), POINTER :: para_env
247 TYPE(qs_environment_type), ALLOCATABLE, &
248 DIMENSION(:), TARGET :: training_qs_env
249
250 NULLIFY (active_reference, f_env, logger)
251
252 CALL timeset(routinen, handle)
253
254 ! ====== initialize the f_env and precompute some matrices =====
255 mp_id = opt_bas%opt_id
256 use_direct_qs = opt_bas%method == method_mo_fit_occ_virtual
257 NULLIFY (para_env, f_env)
258 ALLOCATE (f_env_id(SIZE(opt_bas%comp_group(mp_id)%member_list)), source=-1)
259 ALLOCATE (tot_time(opt_bas%ncombinations*opt_bas%ntraining_sets))
260 IF (opt_bas%method == method_mo_fit_occ) THEN
261 ALLOCATE (matrix_s_inv(SIZE(opt_bas%comp_group(mp_id)%member_list)))
262 ELSE
263 ALLOCATE (initial_info(opt_bas%ncombinations*opt_bas%ntraining_sets))
264 ALLOCATE (optimized_info(opt_bas%ncombinations*opt_bas%ntraining_sets))
265 IF (PRESENT(reference)) THEN
266 active_reference => reference
267 ELSE
268 ALLOCATE (local_reference(SIZE(opt_bas%comp_group(mp_id)%member_list)))
269 active_reference => local_reference
270 END IF
271 END IF
272
273 ALLOCATE (para_env)
274 para_env = mpi_comm_opt
275
276 is = -1
277 IF (para_env%is_source()) is = para_env_top%mepos
278 CALL para_env_top%allgather(is, opt_bas%sub_sources)
279
280 IF (use_direct_qs) THEN
281 ALLOCATE (training_qs_env(SIZE(opt_bas%comp_group(mp_id)%member_list)))
282 logger => cp_get_default_logger()
283 outer_print_level = logger%iter_info%print_level
284 logger%iter_info%print_level = silent_print_level
285 IF (PRESENT(training_input)) THEN
286 CALL init_training_qs_envs(opt_bas, training_qs_env, input_declaration, para_env, globenv, &
287 training_input=training_input)
288 ELSE
289 CALL init_training_qs_envs(opt_bas, training_qs_env, input_declaration, para_env, globenv, &
290 reference=local_reference)
291 END IF
292 ELSE
293 CALL init_training_force_envs(opt_bas, f_env_id, input_declaration, para_env, mpi_comm_opt, &
294 matrix_s_inv=matrix_s_inv)
295 END IF
296
297 CALL init_free_vars(opt_bas)
298 IF (opt_bas%method == method_mo_fit_occ_virtual) THEN
299 ! Store the normalized coefficient representation used by the basis code.
300 CALL update_free_vars(opt_bas)
301 CALL init_free_vars(opt_bas)
302 ALLOCATE (opt_bas%x_initial, source=opt_bas%x_opt)
303 END IF
304 tot_time = 0.0_dp
305
306 ! ======= The real optimization loop =======
307 DO iopt = 0, opt_bas%powell_param%maxfun
308 SELECT CASE (opt_bas%method)
309 CASE (method_mo_fit_occ)
310 CALL compute_residuum_vectors(opt_bas, f_env_id, matrix_s_inv, tot_time, &
311 para_env_top, para_env, iopt)
312 CASE (method_mo_fit_occ_virtual)
313 IF (iopt == 0) THEN
314 CALL compute_frontier_orbitals_objective( &
315 opt_bas, f_env_id, active_reference, tot_time, &
316 para_env_top, para_env, initial_info, training_qs_env)
317 ELSE
318 CALL compute_frontier_orbitals_objective( &
319 opt_bas, f_env_id, active_reference, tot_time, &
320 para_env_top, para_env, qs_envs=training_qs_env)
321 END IF
322 CASE DEFAULT
323 cpabort("Unknown basis optimization method")
324 END SELECT
325 IF (para_env_top%is_source()) THEN
326 CALL powell_optimize(opt_bas%powell_param%nvar, opt_bas%x_opt, opt_bas%powell_param)
327 END IF
328 CALL para_env_top%bcast(opt_bas%powell_param%state)
329 CALL para_env_top%bcast(opt_bas%x_opt)
330 CALL update_free_vars(opt_bas)
331 write_basis = opt_bas%method == method_mo_fit_occ .AND. &
332 mod(iopt, opt_bas%write_frequency) == 0
333 CALL update_derived_basis_sets(opt_bas, write_basis, opt_bas%output_basis_file, &
334 para_env_top)
335 IF (opt_bas%powell_param%state == -1) EXIT
336 END DO
337
338 ! ======= Update the basis set and print the final basis =======
339 IF (para_env_top%is_source()) THEN
340 opt_bas%powell_param%state = 8
341 CALL powell_optimize(opt_bas%powell_param%nvar, opt_bas%x_opt, opt_bas%powell_param)
342 END IF
343
344 CALL para_env_top%bcast(opt_bas%x_opt)
345 CALL update_free_vars(opt_bas)
346 IF (opt_bas%method == method_mo_fit_occ_virtual) THEN
347 ! Report the actual best Powell vector, rather than the final trial point.
348 CALL compute_frontier_orbitals_objective( &
349 opt_bas, f_env_id, active_reference, tot_time, &
350 para_env_top, para_env, optimized_info, training_qs_env)
351 IF (.NOT. opt_bas%quiet_output) THEN
352 CALL print_frontier_orbitals_info( &
353 opt_bas, active_reference, initial_info, optimized_info, &
354 para_env_top, para_env)
355 END IF
356 END IF
357 CALL update_derived_basis_sets(opt_bas,.NOT. opt_bas%quiet_output, opt_bas%output_basis_file, &
358 para_env_top)
359
360 ! ====== get rid of the f_env again =====
361
362 DO icalc = SIZE(opt_bas%comp_group(mp_id)%member_list), 1, -1
363 IF (opt_bas%method == method_mo_fit_occ_virtual .AND. ALLOCATED(local_reference)) THEN
364 CALL frontier_orbitals_reference_release(local_reference(icalc))
365 END IF
366 IF (use_direct_qs) THEN
367 CALL qs_env_release(training_qs_env(icalc))
368 ELSE
369 CALL f_env_get_from_id(f_env_id(icalc), f_env)
370 CALL destroy_force_env(f_env_id(icalc), stat)
371 END IF
372 END DO
373 IF (ALLOCATED(training_qs_env)) THEN
374 DEALLOCATE (training_qs_env)
375 logger%iter_info%print_level = outer_print_level
376 END IF
377 DEALLOCATE (f_env_id); DEALLOCATE (tot_time)
378 IF (ALLOCATED(initial_info)) DEALLOCATE (initial_info)
379 IF (ALLOCATED(optimized_info)) DEALLOCATE (optimized_info)
380 IF (ALLOCATED(local_reference)) DEALLOCATE (local_reference)
381 CALL cp_fm_release(matrix_s_inv)
382 CALL mp_para_env_release(para_env)
383 CALL timestop(handle)
384
385 END SUBROUTINE driver_optimization_para_low
386
387! **************************************************************************************************
388!> \brief compute all ingredients for powell optimizer. Rho_diff,
389!> condition number, energy,... for all ttraining sets in
390!> the computational group
391!> \param opt_bas ...
392!> \param f_env_id ...
393!> \param matrix_S_inv ...
394!> \param tot_time ...
395!> \param para_env_top ...
396!> \param para_env ...
397!> \param iopt ...
398! **************************************************************************************************
399
400 SUBROUTINE compute_residuum_vectors(opt_bas, f_env_id, matrix_S_inv, tot_time, &
401 para_env_top, para_env, iopt)
402 TYPE(basis_optimization_type) :: opt_bas
403 INTEGER, ALLOCATABLE, DIMENSION(:) :: f_env_id
404 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: matrix_s_inv
405 REAL(kind=dp), DIMENSION(:) :: tot_time
406 TYPE(mp_para_env_type), POINTER :: para_env_top, para_env
407 INTEGER :: iopt
408
409 CHARACTER(len=*), PARAMETER :: routinen = 'compute_residuum_vectors'
410
411 CHARACTER(len=8) :: basis_type
412 INTEGER :: bas_id, handle, icalc, icomb, ispin, &
413 mp_id, my_id, nao, ncalc, nelectron, &
414 nmo, nspins, set_id
415 REAL(kind=dp) :: flexible_electron_count, maxocc, n_el_f
416 REAL(kind=dp), DIMENSION(:), POINTER :: cond_vec, energy, f_vec, my_time, &
417 start_time
418 REAL(kind=dp), DIMENSION(:, :), POINTER :: gdata
419 TYPE(cp_fm_struct_type), POINTER :: fm_struct
420 TYPE(cp_fm_type), POINTER :: mo_coeff
421 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s_aux, matrix_s_aux_orb
422 TYPE(f_env_type), POINTER :: f_env
423 TYPE(force_env_type), POINTER :: force_env
424 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_aux
425 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
426 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
427 POINTER :: sab_aux, sab_aux_orb
428 TYPE(qs_environment_type), POINTER :: qs_env
429 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
430 TYPE(qs_ks_env_type), POINTER :: ks_env
431
432 CALL timeset(routinen, handle)
433
434 basis_type = "AUX_OPT"
435 !
436 ncalc = opt_bas%ncombinations*opt_bas%ntraining_sets
437 ALLOCATE (gdata(ncalc, 4))
438 f_vec => gdata(:, 1)
439 my_time => gdata(:, 2)
440 cond_vec => gdata(:, 3)
441 energy => gdata(:, 4)
442 !
443 f_vec = 0.0_dp; cond_vec = 0.0_dp; my_time = 0.0_dp; energy = 0.0_dp
444 mp_id = opt_bas%opt_id
445 ALLOCATE (start_time(SIZE(opt_bas%comp_group(mp_id)%member_list)))
446 !
447 DO icalc = 1, SIZE(opt_bas%comp_group(mp_id)%member_list)
448 my_id = opt_bas%comp_group(mp_id)%member_list(icalc) + 1
449 ! setup timings
450 start_time(icalc) = m_walltime()
451
452 NULLIFY (matrix_s_aux_orb, matrix_s_aux)
453 CALL get_set_and_basis_id(opt_bas%comp_group(mp_id)%member_list(icalc), opt_bas, set_id, bas_id)
454 CALL f_env_get_from_id(f_env_id(icalc), f_env)
455 force_env => f_env%force_env
456 CALL force_env_get(force_env, qs_env=qs_env)
457 CALL get_qs_env(qs_env, ks_env=ks_env)
458 CALL update_basis_set(opt_bas, bas_id, basis_type, qs_env)
459 NULLIFY (sab_aux, sab_aux_orb)
460 CALL optbas_build_neighborlist(qs_env, sab_aux, sab_aux_orb, basis_type)
461 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux, &
462 basis_type_a=basis_type, &
463 basis_type_b=basis_type, &
464 sab_nl=sab_aux)
465 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_orb, &
466 basis_type_a=basis_type, &
467 basis_type_b="ORB", &
468 sab_nl=sab_aux_orb)
469 CALL release_neighbor_list_sets(sab_aux)
470 CALL release_neighbor_list_sets(sab_aux_orb)
471 CALL get_qs_env(qs_env, mos=mos, matrix_ks=matrix_ks)
472
473 nspins = SIZE(mos)
474 ALLOCATE (mos_aux(nspins))
475 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
476 CALL get_qs_kind_set(qs_kind_set, nsgf=nao, basis_type=basis_type)
477 DO ispin = 1, nspins
478 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, maxocc=maxocc, nelectron=nelectron, &
479 n_el_f=n_el_f, nmo=nmo, flexible_electron_count=flexible_electron_count)
480 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo, &
481 context=mo_coeff%matrix_struct%context, &
482 para_env=mo_coeff%matrix_struct%para_env)
483 CALL allocate_mo_set(mos_aux(ispin), nao, nmo, nelectron, &
484 n_el_f, maxocc, flexible_electron_count)
485 CALL init_mo_set(mo_set=mos_aux(ispin), fm_struct=fm_struct, name="MO_AUX")
486 CALL cp_fm_struct_release(fm_struct)
487 END DO
488
489 CALL fit_mo_coeffs(matrix_s_aux, matrix_s_aux_orb, mos, mos_aux)
490 CALL evaluate_optvals(mos, mos_aux, matrix_ks, matrix_s_aux_orb(1)%matrix, &
491 matrix_s_aux(1)%matrix, matrix_s_inv(icalc), &
492 f_vec(my_id), energy(my_id), cond_vec(my_id))
493
494 DO ispin = 1, nspins
495 CALL deallocate_mo_set(mos_aux(ispin))
496 END DO
497 DEALLOCATE (mos_aux)
498 IF (ASSOCIATED(matrix_s_aux)) CALL dbcsr_deallocate_matrix_set(matrix_s_aux)
499 IF (ASSOCIATED(matrix_s_aux_orb)) CALL dbcsr_deallocate_matrix_set(matrix_s_aux_orb)
500
501 my_time(my_id) = m_walltime() - start_time(icalc)
502 END DO
503
504 DEALLOCATE (start_time)
505
506 IF (.NOT. para_env%is_source()) THEN
507 f_vec = 0.0_dp; cond_vec = 0.0_dp; my_time = 0.0_dp; energy = 0.0_dp
508 END IF
509 ! collect date from all subgroup ionodes on the main ionode
510 CALL para_env_top%sum(gdata)
511
512 opt_bas%powell_param%f = 0.0_dp
513 IF (para_env_top%is_source()) THEN
514 DO icalc = 1, SIZE(f_vec)
515 icomb = mod(icalc - 1, opt_bas%ncombinations)
516 opt_bas%powell_param%f = opt_bas%powell_param%f + &
517 (f_vec(icalc) + energy(icalc))*opt_bas%fval_weight(icomb)
518 IF (opt_bas%use_condition_number) THEN
519 opt_bas%powell_param%f = opt_bas%powell_param%f + &
520 log(cond_vec(icalc))*opt_bas%condition_weight(icomb)
521 END IF
522 END DO
523 ELSE
524 f_vec = 0.0_dp; cond_vec = 0.0_dp; my_time = 0.0_dp; energy = 0.0_dp
525 END IF
526 CALL para_env_top%bcast(opt_bas%powell_param%f)
527
528 ! output info if required
529 CALL output_opt_info(f_vec, cond_vec, my_time, tot_time, opt_bas, iopt, para_env_top)
530 DEALLOCATE (gdata)
531
532 CALL para_env_top%sync()
533
534 CALL timestop(handle)
535
536 END SUBROUTINE compute_residuum_vectors
537
538! **************************************************************************************************
539!> \brief Evaluate the frozen-density frontier-orbital objective.
540!> \param opt_bas basis optimization settings and current parameters
541!> \param f_env_id force environments for locally assigned calculations
542!> \param reference cached full reference eigensystems
543!> \param tot_time accumulated timings for output
544!> \param para_env_top top-level communicator
545!> \param para_env calculation-group communicator
546!> \param info ...
547!> \param qs_envs ...
548! **************************************************************************************************
549 SUBROUTINE compute_frontier_orbitals_objective(opt_bas, f_env_id, reference, tot_time, &
550 para_env_top, para_env, info, qs_envs)
551 TYPE(basis_optimization_type) :: opt_bas
552 INTEGER, ALLOCATABLE, DIMENSION(:) :: f_env_id
553 TYPE(frontier_orbitals_reference_type), &
554 DIMENSION(:), INTENT(IN) :: reference
555 REAL(kind=dp), DIMENSION(:) :: tot_time
556 TYPE(mp_para_env_type), POINTER :: para_env_top, para_env
557 TYPE(frontier_orbitals_result_type), &
558 DIMENSION(:), INTENT(OUT), OPTIONAL :: info
559 TYPE(qs_environment_type), DIMENSION(:), &
560 OPTIONAL, TARGET :: qs_envs
561
562 CHARACTER(len=*), PARAMETER :: routinen = 'compute_frontier_orbitals_objective'
563
564 CHARACTER(len=8) :: basis_type
565 INTEGER :: bas_id, handle, icalc, icomb, icont, &
566 ikind, ipgf, iset, ix, mp_id, my_id, &
567 ncalc, set_id
568 REAL(kind=dp) :: coefficient_loss, contribution
569 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coefficients_current
570 REAL(kind=dp), DIMENSION(:), POINTER :: start_time
571 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux, matrix_s_aux_orb
572 TYPE(f_env_type), POINTER :: f_env
573 TYPE(force_env_type), POINTER :: force_env
574 TYPE(frontier_orbitals_result_type), ALLOCATABLE, &
575 DIMENSION(:) :: results
576 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
577 POINTER :: sab_aux, sab_aux_orb
578 TYPE(qs_environment_type), POINTER :: qs_env
579 TYPE(qs_ks_env_type), POINTER :: ks_env
580
581 CALL timeset(routinen, handle)
582
583 basis_type = "AUX_OPT"
584 ncalc = opt_bas%ncombinations*opt_bas%ntraining_sets
585 ALLOCATE (results(ncalc))
586 ALLOCATE (coefficients_current, source=opt_bas%x_opt)
587 DO ikind = 1, opt_bas%nkind
588 DO iset = 1, opt_bas%kind_basis(ikind)%flex_basis(0)%nsets
589 DO ipgf = 1, opt_bas%kind_basis(ikind)%flex_basis(0)%subset(iset)%nexp
590 DO icont = 1, opt_bas%kind_basis(ikind)%flex_basis(0)%subset(iset)%ncon_tot
591 IF (opt_bas%kind_basis(ikind)%flex_basis(0)%subset(iset)%opt_coeff(ipgf, icont)) THEN
592 ix = opt_bas%kind_basis(ikind)%flex_basis(0)%subset(iset)%coeff_x_ind(ipgf, icont)
593 coefficients_current(ix) = &
594 opt_bas%kind_basis(ikind)%flex_basis(0)%subset(iset)%coeff(ipgf, icont)
595 END IF
596 END DO
597 END DO
598 END DO
599 END DO
600 coefficient_loss = 0.0_dp
601 IF (sum(opt_bas%x_initial**2) > tiny(1.0_dp)) THEN
602 coefficient_loss = sum((coefficients_current - opt_bas%x_initial)**2)/ &
603 sum(opt_bas%x_initial**2)
604 END IF
605 mp_id = opt_bas%opt_id
606 ALLOCATE (start_time(SIZE(opt_bas%comp_group(mp_id)%member_list)))
607
608 DO icalc = 1, SIZE(opt_bas%comp_group(mp_id)%member_list)
609 my_id = opt_bas%comp_group(mp_id)%member_list(icalc) + 1
610 start_time(icalc) = m_walltime()
611
612 NULLIFY (ks_env, matrix_s_aux, matrix_s_aux_orb, sab_aux, sab_aux_orb)
613 CALL get_set_and_basis_id(opt_bas%comp_group(mp_id)%member_list(icalc), opt_bas, &
614 bas_id=bas_id, set_id=set_id)
615 IF (PRESENT(qs_envs)) THEN
616 qs_env => qs_envs(icalc)
617 ELSE
618 CALL f_env_get_from_id(f_env_id(icalc), f_env)
619 force_env => f_env%force_env
620 CALL force_env_get(force_env, qs_env=qs_env)
621 END IF
622 CALL update_basis_set(opt_bas, bas_id, basis_type, qs_env)
623 CALL optbas_build_neighborlist(qs_env, sab_aux, sab_aux_orb, basis_type)
624 CALL get_qs_env(qs_env, ks_env=ks_env)
625 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux, &
626 basis_type_a=basis_type, basis_type_b=basis_type, sab_nl=sab_aux)
627 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_orb, &
628 basis_type_a=basis_type, basis_type_b="ORB", sab_nl=sab_aux_orb)
629 CALL release_neighbor_list_sets(sab_aux)
630 CALL release_neighbor_list_sets(sab_aux_orb)
631
632 CALL evaluate_frontier_orbitals_objective( &
633 reference(icalc), matrix_s_aux(1)%matrix, matrix_s_aux_orb(1)%matrix, &
634 opt_bas%virtual_energy_cutoff, opt_bas%virtual_energy_smoothing, &
635 opt_bas%gap_energy_scale, results(my_id))
636 results(my_id)%reference_condition_number = reference(icalc)%condition_number
637 results(my_id)%number_reference_orbitals = reference(icalc)%number_reference_orbitals
638 results(my_id)%calculation_time = m_walltime() - start_time(icalc)
639
640 IF (ASSOCIATED(matrix_s_aux)) CALL dbcsr_deallocate_matrix_set(matrix_s_aux)
641 IF (ASSOCIATED(matrix_s_aux_orb)) CALL dbcsr_deallocate_matrix_set(matrix_s_aux_orb)
642 END DO
643 DEALLOCATE (start_time)
644
645 CALL reduce_frontier_orbitals_results(results, para_env_top, para_env)
646 IF (PRESENT(info)) THEN
647 cpassert(SIZE(info) == ncalc)
648 info = results
649 END IF
650
651 opt_bas%powell_param%f = 0.0_dp
652 IF (para_env_top%is_source()) THEN
653 DO icalc = 1, ncalc
654 icomb = mod(icalc - 1, opt_bas%ncombinations)
655 contribution = opt_bas%occupied_weight*results(icalc)%loss_occupied_subspace + &
656 opt_bas%virtual_weight*results(icalc)%loss_virtual_subspace + &
657 opt_bas%empty_overlap_weight*results(icalc)%loss_empty_subspace + &
658 opt_bas%gap_weight*results(icalc)%loss_gap + &
659 opt_bas%coefficient_weight*coefficient_loss
660 IF (opt_bas%use_condition_number) THEN
661 contribution = contribution + opt_bas%condition_weight(icomb)* &
662 log10(results(icalc)%condition_number)
663 END IF
664 opt_bas%powell_param%f = opt_bas%powell_param%f + &
665 opt_bas%fval_weight(icomb)*contribution
666 tot_time(icalc) = tot_time(icalc) + results(icalc)%calculation_time
667 END DO
668 END IF
669 CALL para_env_top%bcast(opt_bas%powell_param%f)
670 DEALLOCATE (coefficients_current, results)
671
672 CALL para_env_top%sync()
673 CALL timestop(handle)
674
675 END SUBROUTINE compute_frontier_orbitals_objective
676
677! **************************************************************************************************
678!> \brief Collect frontier-orbital results from all calculation groups.
679!> \param results frontier-orbital results for every training calculation
680!> \param para_env_top top-level communicator
681!> \param para_env calculation-group communicator
682! **************************************************************************************************
683 SUBROUTINE reduce_frontier_orbitals_results(results, para_env_top, para_env)
684 TYPE(frontier_orbitals_result_type), &
685 DIMENSION(:), INTENT(INOUT) :: results
686 TYPE(mp_para_env_type), POINTER :: para_env_top, para_env
687
688 IF (.NOT. para_env%is_source()) results = frontier_orbitals_result_type()
689 CALL para_env_top%sum(results%loss_occupied_subspace)
690 CALL para_env_top%sum(results%loss_virtual_subspace)
691 CALL para_env_top%sum(results%loss_empty_subspace)
692 CALL para_env_top%sum(results%loss_gap)
693 CALL para_env_top%sum(results%occupied_subspace_overlap)
694 CALL para_env_top%sum(results%virtual_subspace_similarity)
695 CALL para_env_top%sum(results%empty_subspace_overlap)
696 CALL para_env_top%sum(results%gap_reference)
697 CALL para_env_top%sum(results%gap_candidate)
698 CALL para_env_top%sum(results%condition_number)
699 CALL para_env_top%sum(results%reference_condition_number)
700 CALL para_env_top%sum(results%calculation_time)
701 CALL para_env_top%sum(results%number_candidate_orbitals)
702 CALL para_env_top%sum(results%number_reference_orbitals)
703
704 END SUBROUTINE reduce_frontier_orbitals_results
705
706! **************************************************************************************************
707!> \brief Print initial-to-optimized frontier-orbital information for every training calculation.
708!> \param opt_bas basis optimization settings
709!> \param reference locally held reference data and basis metadata
710!> \param initial initial-small-basis results
711!> \param optimized optimized-small-basis results
712!> \param para_env_top top-level communicator
713!> \param para_env calculation-group communicator
714! **************************************************************************************************
715 SUBROUTINE print_frontier_orbitals_info(opt_bas, reference, initial, optimized, &
716 para_env_top, para_env)
717 TYPE(basis_optimization_type), INTENT(IN) :: opt_bas
718 TYPE(frontier_orbitals_reference_type), &
719 DIMENSION(:), INTENT(IN) :: reference
720 TYPE(frontier_orbitals_result_type), &
721 DIMENSION(:), INTENT(IN) :: initial, optimized
722 TYPE(mp_para_env_type), POINTER :: para_env_top, para_env
723
724 CHARACTER(LEN=17) :: basis_label
725 CHARACTER(LEN=default_string_length), &
726 ALLOCATABLE, DIMENSION(:) :: candidate_basis, element, reference_basis
727 INTEGER :: bas_id, icalc, ikind, iset, max_kinds, &
728 my_id, ncalc, unit_nr
729 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_count
730 INTEGER, ALLOCATABLE, DIMENSION(:, :, :, :) :: metadata
731 TYPE(cp_logger_type), POINTER :: logger
732
733 ncalc = opt_bas%ncombinations*opt_bas%ntraining_sets
734 cpassert(SIZE(initial) == ncalc)
735 cpassert(SIZE(optimized) == ncalc)
736
737 max_kinds = 0
738 DO icalc = 1, SIZE(reference)
739 max_kinds = max(max_kinds, reference(icalc)%number_kinds)
740 END DO
741 CALL para_env_top%max(max_kinds)
742 ALLOCATE (kind_count(ncalc), source=0)
743 ALLOCATE (metadata(ncalc, max_kinds, 3, default_string_length), source=0)
744
745 IF (para_env%is_source()) THEN
746 DO icalc = 1, SIZE(reference)
747 my_id = opt_bas%comp_group(opt_bas%opt_id)%member_list(icalc) + 1
748 kind_count(my_id) = reference(icalc)%number_kinds
749 DO ikind = 1, reference(icalc)%number_kinds
750 CALL encode_string(reference(icalc)%element_symbol(ikind), metadata(my_id, ikind, 1, :))
751 CALL encode_string(reference(icalc)%reference_basis_name(ikind), metadata(my_id, ikind, 2, :))
752 CALL encode_string(reference(icalc)%candidate_basis_name(ikind), metadata(my_id, ikind, 3, :))
753 END DO
754 END DO
755 END IF
756 CALL para_env_top%sum(kind_count)
757 CALL para_env_top%sum(metadata)
758
759 logger => cp_get_default_logger()
760 unit_nr = -1
761 IF (para_env_top%is_source()) unit_nr = cp_logger_get_default_unit_nr(logger)
762 IF (unit_nr > 0) THEN
763 WRITE (unit_nr, '(A)') ""
764 WRITE (unit_nr, '(A)') repeat("=", 78)
765 WRITE (unit_nr, '(A)') "BASIS OPTIMIZATION SUMMARY"
766 WRITE (unit_nr, '(A)') repeat("=", 78)
767
768 DO my_id = 1, ncalc
769 CALL get_set_and_basis_id(my_id - 1, opt_bas, set_id=iset, bas_id=bas_id)
770 WRITE (unit_nr, '(A)') ""
771 WRITE (unit_nr, '(A,A,A,A)') "Reference calculation: ", &
772 trim(opt_bas%training_dir(iset)), "/", trim(opt_bas%training_input(iset))
773 IF (opt_bas%ncombinations > 1) THEN
774 WRITE (unit_nr, '(A,I0)') "Basis combination: ", bas_id
775 END IF
776 WRITE (unit_nr, '(A)') ""
777 WRITE (unit_nr, '(A)') "Atomic kind basis sets"
778 WRITE (unit_nr, '(A)') repeat("-", 78)
779 ALLOCATE (candidate_basis(kind_count(my_id)), element(kind_count(my_id)), &
780 reference_basis(kind_count(my_id)))
781 DO ikind = 1, kind_count(my_id)
782 CALL decode_string(metadata(my_id, ikind, 1, :), element(ikind))
783 CALL decode_string(metadata(my_id, ikind, 2, :), reference_basis(ikind))
784 CALL decode_string(metadata(my_id, ikind, 3, :), candidate_basis(ikind))
785 END DO
786 CALL print_frontier_orbital_basis_sets(unit_nr, element, reference_basis, candidate_basis)
787 DEALLOCATE (candidate_basis, element, reference_basis)
788 WRITE (unit_nr, '(A)') ""
789 WRITE (unit_nr, '(A,A)') "Optimized basis file: ", trim(opt_bas%output_basis_file)
790 WRITE (unit_nr, '(A)') ""
791
792 WRITE (unit_nr, '(A)') "Overall subspace quality and conditioning"
793 WRITE (unit_nr, '(A)') repeat("-", 78)
794 basis_label = "Basis"
795 WRITE (unit_nr, '(A17,1X,A4,2(1X,A11),1X,A12,1X,A9,1X,A6)') basis_label, "N_AO", &
796 "Occ.overlap", "Vir.overlap", "Emp.coverage", "κ(S)", "Gap/eV"
797 WRITE (unit_nr, '(A)') repeat("-", 78)
798 basis_label = "Ref. basis"
799 WRITE (unit_nr, '(A17,1X,I4,2(1X,F10.1,A),1X,F11.1,A,1X,ES9.2,1X,F6.3)') &
800 basis_label, initial(my_id)%number_reference_orbitals, &
801 100.0_dp, "%", 100.0_dp, "%", 100.0_dp, "%", &
802 initial(my_id)%reference_condition_number, &
803 initial(my_id)%gap_reference*evolt
804 basis_label = "Init. small basis"
805 WRITE (unit_nr, '(A17,1X,I4,2(1X,F10.1,A),1X,F11.1,A,1X,ES9.2,1X,F6.3)') &
806 basis_label, initial(my_id)%number_candidate_orbitals, &
807 100.0_dp*initial(my_id)%occupied_subspace_overlap, "%", &
808 100.0_dp*initial(my_id)%virtual_subspace_similarity, "%", &
809 100.0_dp*initial(my_id)%empty_subspace_overlap, "%", &
810 initial(my_id)%condition_number, initial(my_id)%gap_candidate*evolt
811 basis_label = "Opt. small basis"
812 WRITE (unit_nr, '(A17,1X,I4,2(1X,F10.1,A),1X,F11.1,A,1X,ES9.2,1X,F6.3)') &
813 basis_label, optimized(my_id)%number_candidate_orbitals, &
814 100.0_dp*optimized(my_id)%occupied_subspace_overlap, "%", &
815 100.0_dp*optimized(my_id)%virtual_subspace_similarity, "%", &
816 100.0_dp*optimized(my_id)%empty_subspace_overlap, "%", &
817 optimized(my_id)%condition_number, optimized(my_id)%gap_candidate*evolt
818 WRITE (unit_nr, '(A)') repeat("-", 78)
819
820 END DO
821
822 WRITE (unit_nr, '(A)') repeat("=", 78)
823 WRITE (unit_nr, '(A)') ""
824 END IF
825
826 DEALLOCATE (kind_count, metadata)
827
828 END SUBROUTINE print_frontier_orbitals_info
829
830! **************************************************************************************************
831!> \brief Encode a string as integers so basis metadata can be reduced across optimizer groups.
832!> \param string ...
833!> \param encoded ...
834! **************************************************************************************************
835 PURE SUBROUTINE encode_string(string, encoded)
836 CHARACTER(LEN=*), INTENT(IN) :: string
837 INTEGER, DIMENSION(:), INTENT(OUT) :: encoded
838
839 INTEGER :: i
840
841 encoded = 0
842 DO i = 1, min(len_trim(string), SIZE(encoded))
843 encoded(i) = iachar(string(i:i))
844 END DO
845
846 END SUBROUTINE encode_string
847
848! **************************************************************************************************
849!> \brief Decode integer character codes used to communicate basis metadata.
850!> \param encoded ...
851!> \param string ...
852! **************************************************************************************************
853 PURE SUBROUTINE decode_string(encoded, string)
854 INTEGER, DIMENSION(:), INTENT(IN) :: encoded
855 CHARACTER(LEN=*), INTENT(OUT) :: string
856
857 INTEGER :: i
858
859 string = ""
860 DO i = 1, min(len(string), SIZE(encoded))
861 IF (encoded(i) == 0) EXIT
862 string(i:i) = achar(encoded(i))
863 END DO
864
865 END SUBROUTINE decode_string
866
867! **************************************************************************************************
868!> \brief Initialize Quickstep environments without starting nested CP2K runs.
869!> \param opt_bas ...
870!> \param qs_envs ...
871!> \param input_declaration ...
872!> \param para_env ...
873!> \param globenv ...
874!> \param training_input ...
875!> \param reference ...
876! **************************************************************************************************
877 SUBROUTINE init_training_qs_envs(opt_bas, qs_envs, input_declaration, para_env, globenv, &
878 training_input, reference)
879 TYPE(basis_optimization_type) :: opt_bas
880 TYPE(qs_environment_type), DIMENSION(:), &
881 INTENT(OUT), TARGET :: qs_envs
882 TYPE(section_type), POINTER :: input_declaration
883 TYPE(mp_para_env_type), POINTER :: para_env
884 TYPE(global_environment_type), POINTER :: globenv
885 TYPE(section_vals_type), OPTIONAL, POINTER :: training_input
886 TYPE(frontier_orbitals_reference_type), &
887 DIMENSION(:), INTENT(OUT), OPTIONAL :: reference
888
889 CHARACTER(len=*), PARAMETER :: routinen = 'init_training_qs_envs'
890
891 CHARACTER(len=default_path_length) :: main_dir, restart_file
892 CHARACTER(len=default_string_length) :: project_name
893 INTEGER :: bas_id, handle, icalc, ierr, mp_id, &
894 n_rep_val, set_id
895 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
896 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
897 POINTER :: sab_orb
898 TYPE(qs_environment_type), POINTER :: qs_env, reference_qs_env
899 TYPE(qs_ks_env_type), POINTER :: ks_env
900 TYPE(section_vals_type), POINTER :: dft_section, force_env_section, &
901 input_file, subsys_section
902
903 CALL timeset(routinen, handle)
904
905 mp_id = opt_bas%opt_id
906 CALL m_getcwd(main_dir)
907 DO icalc = 1, SIZE(opt_bas%comp_group(mp_id)%member_list)
908 NULLIFY (dft_section, force_env_section, input_file, ks_env, matrix_s, qs_env, &
909 reference_qs_env, sab_orb, subsys_section)
910 CALL get_set_and_basis_id(opt_bas%comp_group(mp_id)%member_list(icalc), opt_bas, &
911 set_id=set_id, bas_id=bas_id)
912 IF (PRESENT(training_input)) THEN
913 CALL section_vals_duplicate(training_input, input_file)
914 ELSE
915 CALL m_chdir(trim(opt_bas%training_dir(set_id)), ierr)
916 IF (ierr /= 0) THEN
917 CALL cp_abort(__location__, &
918 "Could not change to directory <"//trim(opt_bas%training_dir(set_id))//">")
919 END IF
920 input_file => read_input(input_declaration, &
921 opt_bas%training_input(set_id), &
922 initial_variables=empty_initial_variables, &
923 para_env=para_env)
924 CALL check_cp2k_input(input_declaration, input_file, para_env=para_env, &
925 output_unit=-1)
926 END IF
927
928 CALL section_vals_val_set(input_file, "GLOBAL%PRINT_LEVEL", i_val=silent_print_level)
929 IF (PRESENT(reference)) THEN
930 force_env_section => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
931 dft_section => section_vals_get_subs_vals(force_env_section, "DFT")
932 CALL section_vals_val_get(dft_section, "WFN_RESTART_FILE_NAME", n_rep_val=n_rep_val)
933 IF (n_rep_val == 0) THEN
934 CALL section_vals_val_get(input_file, "GLOBAL%PROJECT_NAME", c_val=project_name)
935 restart_file = trim(project_name)//"-RESTART.wfn"
936 CALL section_vals_val_set(dft_section, "WFN_RESTART_FILE_NAME", &
937 c_val=trim(restart_file))
938 END IF
939 CALL section_vals_val_set(dft_section, "SCF%SCF_GUESS", i_val=restart_guess)
940 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
941 ALLOCATE (reference_qs_env)
942 CALL qs_env_create(reference_qs_env, globenv)
943 CALL qs_init(reference_qs_env, para_env, input_file, globenv=globenv, &
944 force_env_section=force_env_section, subsys_section=subsys_section, &
945 use_motion_section=.true., silent=.true.)
946 CALL allocate_mo_sets(reference_qs_env)
947 CALL get_qs_env(reference_qs_env, ks_env=ks_env)
948 CALL build_qs_neighbor_lists(reference_qs_env, para_env, molecular=.false., &
949 force_env_section=reference_qs_env%input)
950 CALL get_ks_env(ks_env, matrix_s=matrix_s, sab_orb=sab_orb)
951 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s, &
952 matrix_name="OVERLAP", &
953 basis_type_a="ORB", &
954 basis_type_b="ORB", &
955 sab_nl=sab_orb)
956 CALL set_ks_env(ks_env, matrix_s=matrix_s)
957 CALL calculate_ks_matrix(reference_qs_env)
958 CALL frontier_orbitals_reference_init(reference_qs_env, reference(icalc))
959 CALL qs_env_release(reference_qs_env)
960 DEALLOCATE (reference_qs_env)
961 END IF
962
963 CALL modify_input_settings(opt_bas, bas_id, input_file)
964 force_env_section => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
965 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
966 qs_env => qs_envs(icalc)
967 CALL qs_env_create(qs_env, globenv)
968 CALL qs_init(qs_env, para_env, input_file, globenv=globenv, &
969 force_env_section=force_env_section, subsys_section=subsys_section, &
970 use_motion_section=.true., silent=.true.)
971
972 CALL section_vals_release(input_file)
973 IF (.NOT. PRESENT(training_input)) CALL m_chdir(trim(adjustl(main_dir)), ierr)
974 END DO
975
976 CALL timestop(handle)
977
978 END SUBROUTINE init_training_qs_envs
979
980! **************************************************************************************************
981!> \brief create the force_envs for every input in the computational group
982!> \param opt_bas ...
983!> \param f_env_id ...
984!> \param input_declaration ...
985!> \param para_env ...
986!> \param mpi_comm_opt ...
987!> \param matrix_s_inv ...
988!> \param training_input ...
989!> \param reference ...
990! **************************************************************************************************
991
992 SUBROUTINE init_training_force_envs(opt_bas, f_env_id, input_declaration, para_env, mpi_comm_opt, &
993 matrix_s_inv, training_input, reference)
994
995 TYPE(basis_optimization_type) :: opt_bas
996 INTEGER, ALLOCATABLE, DIMENSION(:) :: f_env_id
997 TYPE(section_type), POINTER :: input_declaration
998 TYPE(mp_para_env_type), POINTER :: para_env
999 TYPE(mp_comm_type) :: mpi_comm_opt
1000 TYPE(cp_fm_type), DIMENSION(:), INTENT(OUT), &
1001 OPTIONAL :: matrix_s_inv
1002 TYPE(section_vals_type), OPTIONAL, POINTER :: training_input
1003 TYPE(frontier_orbitals_reference_type), &
1004 DIMENSION(:), INTENT(OUT), OPTIONAL :: reference
1005
1006 CHARACTER(len=*), PARAMETER :: routinen = 'init_training_force_envs'
1007
1008 CHARACTER(len=default_path_length) :: input_path, main_dir
1009 INTEGER :: bas_id, f_env_output_unit, handle, &
1010 icalc, ierr, mp_id, set_id, stat
1011 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1012 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1013 TYPE(f_env_type), POINTER :: f_env
1014 TYPE(force_env_type), POINTER :: force_env
1015 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1016 POINTER :: sab_orb
1017 TYPE(qs_environment_type), POINTER :: qs_env
1018 TYPE(qs_ks_env_type), POINTER :: ks_env
1019 TYPE(section_vals_type), POINTER :: input_file
1020
1021 CALL timeset(routinen, handle)
1022
1023 NULLIFY (matrix_s, blacs_env, ks_env)
1024
1025 mp_id = opt_bas%opt_id
1026 CALL m_getcwd(main_dir)
1027
1028 ! ======= Create f_env for all calculations in MPI group =======
1029 DO icalc = 1, SIZE(opt_bas%comp_group(mp_id)%member_list)
1030 NULLIFY (input_file)
1031 ! Parse an external training input or duplicate the embedded screening input.
1032 CALL get_set_and_basis_id(opt_bas%comp_group(mp_id)%member_list(icalc), opt_bas, set_id, bas_id)
1033 IF (PRESENT(training_input)) THEN
1034 CALL section_vals_duplicate(training_input, input_file)
1035 input_path = "embedded frontier-orbital screening input"
1036 ELSE
1037 CALL m_chdir(trim(opt_bas%training_dir(set_id)), ierr)
1038 IF (ierr /= 0) THEN
1039 CALL cp_abort(__location__, &
1040 "Could not change to directory <"//trim(opt_bas%training_dir(set_id))//">")
1041 END IF
1042 input_file => read_input(input_declaration, &
1043 opt_bas%training_input(set_id), &
1044 initial_variables=empty_initial_variables, &
1045 para_env=para_env)
1046 input_path = opt_bas%training_input(set_id)
1047 END IF
1048
1049 CALL modify_input_settings(opt_bas, bas_id, input_file)
1050 IF (opt_bas%quiet_output .OR. opt_bas%method == method_mo_fit_occ_virtual) THEN
1051 IF (opt_bas%quiet_output) THEN
1052 CALL section_vals_val_set(input_file, "GLOBAL%PRINT_LEVEL", i_val=silent_print_level)
1053 END IF
1054 f_env_output_unit = -1
1055 IF (para_env%is_source()) f_env_output_unit = cp_logger_get_default_unit_nr()
1056 CALL create_force_env(f_env_id(icalc), &
1057 input_declaration=input_declaration, &
1058 input_path=input_path, &
1059 input=input_file, &
1060 output_unit=f_env_output_unit, &
1061 owns_out_unit=.false., &
1062 mpi_comm=mpi_comm_opt, &
1063 ierr=stat)
1064 ELSE
1065 CALL create_force_env(f_env_id(icalc), &
1066 input_declaration=input_declaration, &
1067 input_path=input_path, &
1068 input=input_file, &
1069 output_path="scrap_information", &
1070 mpi_comm=mpi_comm_opt, &
1071 ierr=stat)
1072 END IF
1073
1074 ! some weirdness with the default stacks defaults have to be addded to get the
1075 ! correct default program name this causes trouble with the timer stack if kept
1076 CALL f_env_add_defaults(f_env_id(icalc), f_env)
1077 force_env => f_env%force_env
1078 CALL force_env_get(force_env, qs_env=qs_env)
1079 IF (.NOT. PRESENT(training_input)) CALL allocate_mo_sets(qs_env)
1080 CALL f_env_rm_defaults(f_env, stat)
1081 IF (.NOT. PRESENT(training_input)) THEN
1082 CALL get_qs_env(qs_env, ks_env=ks_env)
1083 CALL build_qs_neighbor_lists(qs_env, para_env, molecular=.false., &
1084 force_env_section=qs_env%input)
1085 CALL get_ks_env(ks_env, &
1086 matrix_s=matrix_s, &
1087 sab_orb=sab_orb)
1088 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s, &
1089 matrix_name="OVERLAP", &
1090 basis_type_a="ORB", &
1091 basis_type_b="ORB", &
1092 sab_nl=sab_orb)
1093 CALL set_ks_env(ks_env, matrix_s=matrix_s)
1094 IF (PRESENT(matrix_s_inv)) THEN
1095 CALL get_qs_env(qs_env, matrix_s=matrix_s, blacs_env=blacs_env)
1096 CALL calculate_overlap_inverse(matrix_s(1)%matrix, matrix_s_inv(icalc), &
1097 para_env, blacs_env)
1098 END IF
1099 CALL calculate_ks_matrix(qs_env)
1100 END IF
1101 IF (opt_bas%method == method_mo_fit_occ_virtual .AND. PRESENT(reference)) THEN
1102 CALL frontier_orbitals_reference_init(qs_env, reference(icalc))
1103 END IF
1104
1105 CALL section_vals_release(input_file)
1106
1107 CALL qs_env_part_release(qs_env)
1108
1109 IF (.NOT. PRESENT(training_input)) CALL m_chdir(trim(adjustl(main_dir)), ierr)
1110 END DO
1111
1112 CALL timestop(handle)
1113
1114 END SUBROUTINE init_training_force_envs
1115
1116! **************************************************************************************************
1117!> \brief variable update from the powell vector for all sets
1118!> \param opt_bas ...
1119!> \author Florian Schiffmann
1120! **************************************************************************************************
1121
1122 SUBROUTINE update_free_vars(opt_bas)
1123 TYPE(basis_optimization_type) :: opt_bas
1124
1125 CHARACTER(len=*), PARAMETER :: routinen = 'update_free_vars'
1126
1127 INTEGER :: handle, ikind, iset, ix
1128
1129 CALL timeset(routinen, handle)
1130 ix = 0
1131 DO ikind = 1, opt_bas%nkind
1132 DO iset = 1, opt_bas%kind_basis(ikind)%flex_basis(0)%nsets
1133 CALL update_subset_freevars(opt_bas%kind_basis(ikind)%flex_basis(0)%subset(iset), ix, opt_bas%x_opt)
1134 END DO
1135 END DO
1136 CALL timestop(handle)
1137
1138 END SUBROUTINE update_free_vars
1139
1140! **************************************************************************************************
1141!> \brief low level update for the basis sets. Exponents are transformed according to constraint
1142!> \param subset ...
1143!> \param ix ...
1144!> \param x ...
1145!> \author Florian Schiffmann
1146! **************************************************************************************************
1147
1148 SUBROUTINE update_subset_freevars(subset, ix, x)
1149 TYPE(subset_type) :: subset
1150 INTEGER :: ix
1151 REAL(kind=dp), DIMENSION(:) :: x
1152
1153 CHARACTER(len=*), PARAMETER :: routinen = 'update_subset_freevars'
1154
1155 INTEGER :: handle, icon1, icon2, icont, iexp, il, &
1156 istart
1157 REAL(kind=dp) :: fermi_f, gs_scale
1158
1159 CALL timeset(routinen, handle)
1160 DO iexp = 1, subset%nexp
1161 IF (subset%opt_exps(iexp)) THEN
1162 ix = ix + 1
1163 subset%exps(iexp) = abs(x(ix))
1164 IF (subset%exp_has_const(iexp)) THEN
1165 !use a fermi function to keep exponents in a given range around their initial value
1166 fermi_f = 1.0_dp/(exp((x(ix) - 1.0_dp)/0.5_dp) + 1.0_dp)
1167 subset%exps(iexp) = (2.0_dp*fermi_f - 1.0_dp)*subset%exp_const(iexp)%var_fac*subset%exp_const(iexp)%init + &
1168 subset%exp_const(iexp)%init
1169 ELSE
1170
1171 END IF
1172 END IF
1173 DO icont = 1, subset%ncon_tot
1174 IF (subset%opt_coeff(iexp, icont)) THEN
1175 ix = ix + 1
1176 subset%coeff(iexp, icont) = x(ix)
1177 END IF
1178 END DO
1179 END DO
1180
1181 ! orthonormalize contraction coefficients using gram schmidt
1182 istart = 1
1183 DO il = 1, subset%nl
1184 DO icon1 = istart, istart + subset%l(il) - 2
1185 DO icon2 = icon1 + 1, istart + subset%l(il) - 1
1186 gs_scale = dot_product(subset%coeff(:, icon2), subset%coeff(:, icon1))/ &
1187 dot_product(subset%coeff(:, icon1), subset%coeff(:, icon1))
1188 subset%coeff(:, icon2) = subset%coeff(:, icon2) - gs_scale*subset%coeff(:, icon1)
1189 END DO
1190 END DO
1191 istart = istart + subset%l(il)
1192 END DO
1193
1194 DO icon1 = 1, subset%ncon_tot
1195 subset%coeff(:, icon1) = subset%coeff(:, icon1)/norm2(subset%coeff(:, icon1))
1196 END DO
1197 CALL timestop(handle)
1198
1199 END SUBROUTINE update_subset_freevars
1200
1201! **************************************************************************************************
1202!> \brief variable initialization for the powell vector for all sets
1203!> \param opt_bas ...
1204!> \author Florian Schiffmann
1205! **************************************************************************************************
1206
1207 SUBROUTINE init_free_vars(opt_bas)
1208 TYPE(basis_optimization_type) :: opt_bas
1209
1210 CHARACTER(len=*), PARAMETER :: routinen = 'init_free_vars'
1211
1212 INTEGER :: handle, ikind, iset, ix
1213
1214 CALL timeset(routinen, handle)
1215 ix = 0
1216 DO ikind = 1, opt_bas%nkind
1217 DO iset = 1, opt_bas%kind_basis(ikind)%flex_basis(0)%nsets
1218 CALL init_subset_freevars(opt_bas%kind_basis(ikind)%flex_basis(0)%subset(iset), ix, opt_bas%x_opt)
1219 END DO
1220 END DO
1221 CALL timestop(handle)
1222
1223 END SUBROUTINE init_free_vars
1224
1225! **************************************************************************************************
1226!> \brief variable initialization for the powell vector from low level informations
1227!> constraint exponents will be mapped on a fermi function
1228!> \param subset ...
1229!> \param ix ...
1230!> \param x ...
1231!> \author Florian Schiffmann
1232! **************************************************************************************************
1233
1234 SUBROUTINE init_subset_freevars(subset, ix, x)
1235 TYPE(subset_type) :: subset
1236 INTEGER :: ix
1237 REAL(kind=dp), DIMENSION(:) :: x
1238
1239 CHARACTER(len=*), PARAMETER :: routinen = 'init_subset_freevars'
1240
1241 INTEGER :: handle, icont, iexp
1242 REAL(kind=dp) :: fract
1243
1244 CALL timeset(routinen, handle)
1245
1246 DO iexp = 1, subset%nexp
1247 IF (subset%opt_exps(iexp)) THEN
1248 ix = ix + 1
1249 x(ix) = subset%exps(iexp)
1250 IF (subset%exp_has_const(iexp)) THEN
1251 IF (subset%exp_const(iexp)%const_type == 0) THEN
1252 fract = 1.0_dp + (subset%exps(iexp) - subset%exp_const(iexp)%init)/ &
1253 (subset%exp_const(iexp)%init*subset%exp_const(iexp)%var_fac)
1254 x(ix) = 0.5_dp*log((2.0_dp/fract - 1.0_dp)) + 1.0_dp
1255 END IF
1256 IF (subset%exp_const(iexp)%const_type == 1) THEN
1257 x(ix) = 1.0_dp
1258 END IF
1259 END IF
1260 END IF
1261 DO icont = 1, subset%ncon_tot
1262 IF (subset%opt_coeff(iexp, icont)) THEN
1263 ix = ix + 1
1264 x(ix) = subset%coeff(iexp, icont)
1265 END IF
1266 END DO
1267 END DO
1268 CALL timestop(handle)
1269
1270 END SUBROUTINE init_subset_freevars
1271
1272! **************************************************************************************************
1273!> \brief commuticates all info to the master and assembles the output
1274!> \param f_vec ...
1275!> \param cond_vec ...
1276!> \param my_time ...
1277!> \param tot_time ...
1278!> \param opt_bas ...
1279!> \param iopt ...
1280!> \param para_env_top ...
1281!> \author Florian Schiffmann
1282! **************************************************************************************************
1283
1284 SUBROUTINE output_opt_info(f_vec, cond_vec, my_time, tot_time, opt_bas, iopt, para_env_top)
1285 REAL(kind=dp), DIMENSION(:) :: f_vec, cond_vec, my_time, tot_time
1286 TYPE(basis_optimization_type) :: opt_bas
1287 INTEGER :: iopt
1288 TYPE(mp_para_env_type), POINTER :: para_env_top
1289
1290 CHARACTER(len=*), PARAMETER :: routinen = 'output_opt_info'
1291
1292 INTEGER :: handle, ibasis, icalc, iset, unit_nr
1293 TYPE(cp_logger_type), POINTER :: logger
1294
1295 CALL timeset(routinen, handle)
1296 logger => cp_get_default_logger()
1297
1298 tot_time = tot_time + my_time
1299
1300 unit_nr = -1
1301 IF (para_env_top%is_source() .AND. (mod(iopt, opt_bas%write_frequency) == 0 .OR. iopt == opt_bas%powell_param%maxfun)) THEN
1302 unit_nr = cp_logger_get_default_unit_nr(logger)
1303 END IF
1304
1305 IF (unit_nr > 0) THEN
1306 WRITE (unit_nr, '(1X,A,I8)') "BASOPT| Information at iteration number:", iopt
1307 WRITE (unit_nr, '(1X,A)') "BASOPT| Training set | Combination | Rho difference | Condition num. | Time"
1308 WRITE (unit_nr, '(1X,A)') "BASOPT| -----------------------------------------------------------------------"
1309 icalc = 0
1310 DO iset = 1, opt_bas%ntraining_sets
1311 DO ibasis = 1, opt_bas%ncombinations
1312 icalc = icalc + 1
1313 WRITE (unit_nr, '(1X,A,2(5X,I3,5X,A),2(1X,E14.8,1X,A),1X,F8.1)') &
1314 'BASOPT| ', iset, "|", ibasis, "|", f_vec(icalc), "|", cond_vec(icalc), "|", tot_time(icalc)
1315 END DO
1316 END DO
1317 WRITE (unit_nr, '(1X,A)') "BASOPT| -----------------------------------------------------------------------"
1318 WRITE (unit_nr, '(1X,A,E14.8)') "BASOPT| Total residuum value: ", opt_bas%powell_param%f
1319 WRITE (unit_nr, '(A)') ""
1320 END IF
1321 CALL timestop(handle)
1322 END SUBROUTINE output_opt_info
1323
1324END MODULE optimize_basis
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:103
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:576
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:73
f77_interface
interface to use cp2k as library
Definition f77_interface.F:20
f77_interface::destroy_force_env
recursive subroutine, public destroy_force_env(env_id, ierr, q_finalize)
deallocates the force_env with the given id
Definition f77_interface.F:996
f77_interface::f_env_get_from_id
subroutine, public f_env_get_from_id(f_env_id, f_env)
...
Definition f77_interface.F:457
f77_interface::f_env_add_defaults
subroutine, public f_env_add_defaults(f_env_id, f_env, handle)
adds the default environments of the f_env to the stack of the defaults, and returns a new error and ...
Definition f77_interface.F:488
f77_interface::create_force_env
recursive subroutine, public create_force_env(new_env_id, input_declaration, input_path, output_path, mpi_comm, output_unit, owns_out_unit, input, ierr, work_dir, initial_variables)
creates a new force environment using the given input, and writing the output to the given output uni...
Definition f77_interface.F:604
f77_interface::f_env_rm_defaults
subroutine, public f_env_rm_defaults(f_env, ierr, handle)
removes the default environments of the f_env to the stack of the defaults, and sets ierr accordingly...
Definition f77_interface.F:532
force_env_types
Interface for the force calculations.
Definition force_env_types.F:18
force_env_types::force_env_get
recursive subroutine, public force_env_get(force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env, ipi_env)
returns various attributes about the force environment
Definition force_env_types.F:344
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:212
input_cp2k_check
checks the input and perform some automatic "magic" on it
Definition input_cp2k_check.F:14
input_cp2k_check::check_cp2k_input
subroutine, public check_cp2k_input(input_declaration, input_file, para_env, output_unit)
performs further checks on an input that parsed successfully
Definition input_cp2k_check.F:65
input_cp2k_read
parse cp2k input files
Definition input_cp2k_read.F:15
input_cp2k_read::read_input
type(section_vals_type) function, pointer, public read_input(input_declaration, file_path, initial_variables, para_env)
reads the cp2k input from the given filepath and returns a section_vals containing the input
Definition input_cp2k_read.F:52
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_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1233
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
input_section_types::section_vals_duplicate
subroutine, public section_vals_duplicate(section_vals_in, section_vals_out, i_rep_start, i_rep_end)
creates a deep copy from section_vals_in to section_vals_out
Definition input_section_types.F:1777
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:657
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_getcwd
subroutine, public m_getcwd(curdir)
...
Definition machine.F:607
machine::m_chdir
subroutine, public m_chdir(dir, ierror)
...
Definition machine.F:636
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:141
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
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:2163
optbas_fenv_manipulation
Definition optbas_fenv_manipulation.F:7
optbas_fenv_manipulation::update_basis_set
subroutine, public update_basis_set(opt_bas, bas_id, basis_type, qs_env)
...
Definition optbas_fenv_manipulation.F:270
optbas_fenv_manipulation::modify_input_settings
subroutine, public modify_input_settings(basis_optimization, bas_id, input_file)
change settings in the training input files to initialize all needed structures and adjust settings t...
Definition optbas_fenv_manipulation.F:82
optbas_fenv_manipulation::calculate_ks_matrix
subroutine, public calculate_ks_matrix(qs_env)
...
Definition optbas_fenv_manipulation.F:207
optbas_fenv_manipulation::calculate_overlap_inverse
subroutine, public calculate_overlap_inverse(matrix_s, matrix_s_inv, para_env, context)
...
Definition optbas_fenv_manipulation.F:237
optbas_fenv_manipulation::allocate_mo_sets
subroutine, public allocate_mo_sets(qs_env)
...
Definition optbas_fenv_manipulation.F:162
optbas_frontier_orbital_screening
Automatic screening of frontier-orbital basis optimizations.
Definition optbas_frontier_orbital_screening.F:13
optbas_frontier_orbital_screening::run_frontier_orbital_screening
subroutine, public run_frontier_orbital_screening(input_declaration, section, para_env, globenv, frontier_screening_section, optimize_basis_driver)
Run serial frontier-orbital optimizations and evaluate their HOMO-LUMO gaps with new SCFs.
Definition optbas_frontier_orbital_screening.F:116
optbas_frontier_orbitals_utils
Utilities for frontier-orbital basis optimization.
Definition optbas_frontier_orbitals_utils.F:13
optbas_frontier_orbitals_utils::frontier_orbitals_reference_init
subroutine, public frontier_orbitals_reference_init(qs_env, reference)
Diagonalize and store the frozen reference Hamiltonian.
Definition optbas_frontier_orbitals_utils.F:117
optbas_frontier_orbitals_utils::frontier_orbitals_reference_release
subroutine, public frontier_orbitals_reference_release(reference)
Release the stored reference eigenvalues and eigenvectors.
Definition optbas_frontier_orbitals_utils.F:201
optbas_frontier_orbitals_utils::evaluate_frontier_orbitals_objective
subroutine, public evaluate_frontier_orbitals_objective(reference, matrix_s_candidate, matrix_s_candidate_reference, virtual_cutoff, virtual_smoothing, gap_scale, objective_result)
Construct and diagonalize the candidate Hamiltonian and evaluate the loss function.
Definition optbas_frontier_orbitals_utils.F:277
optbas_frontier_orbitals_utils::print_frontier_orbital_basis_sets
subroutine, public print_frontier_orbital_basis_sets(unit_nr, element_symbols, reference_basis_names, initial_basis_names)
Print reference and initial basis-set names for every fitted atom kind.
Definition optbas_frontier_orbitals_utils.F:95
optbas_opt_utils
Definition optbas_opt_utils.F:7
optbas_opt_utils::optbas_build_neighborlist
subroutine, public optbas_build_neighborlist(qs_env, sab_aux, sab_aux_orb, basis_type)
rebuilds neighborlist for absis sets
Definition optbas_opt_utils.F:223
optbas_opt_utils::evaluate_optvals
subroutine, public evaluate_optvals(mos, mos_aux_fit, matrix_ks, q, snew, s_inv_orb, fval, energy, s_cond_number)
...
Definition optbas_opt_utils.F:81
optbas_opt_utils::fit_mo_coeffs
subroutine, public fit_mo_coeffs(saux, sauxorb, mos, mosaux)
...
Definition optbas_opt_utils.F:155
optimize_basis_types
Definition optimize_basis_types.F:7
optimize_basis_types::method_mo_fit_occ
integer, parameter, public method_mo_fit_occ
Definition optimize_basis_types.F:24
optimize_basis_types::deallocate_basis_optimization_type
subroutine, public deallocate_basis_optimization_type(opt_bas)
Deallocate everything which was allocated before. Note not all arrays are used depending on the type ...
Definition optimize_basis_types.F:148
optimize_basis_types::method_mo_fit_occ_virtual
integer, parameter, public method_mo_fit_occ_virtual
Definition optimize_basis_types.F:25
optimize_basis_utils
Definition optimize_basis_utils.F:7
optimize_basis_utils::get_set_and_basis_id
subroutine, public get_set_and_basis_id(calc_id, opt_bas, set_id, bas_id)
returns a mapping from the calculation id to the trainings set id and basis combination id
Definition optimize_basis_utils.F:296
optimize_basis_utils::optimize_basis_init_read_input
subroutine, public optimize_basis_init_read_input(opt_bas, root_section, para_env, quiet_output, embedded_training)
initialize all parts of the optimization type and read input settings
Definition optimize_basis_utils.F:64
optimize_basis_utils::write_basis
subroutine, public write_basis(basis, element, unit_nr)
Write a basis set file which can be used from CP2K.
Definition optimize_basis_utils.F:546
optimize_basis_utils::update_derived_basis_sets
subroutine, public update_derived_basis_sets(opt_bas, write_it, output_file, para_env)
Regenerate the basis sets from reference 0 after an update from the optimizer to reference was perfor...
Definition optimize_basis_utils.F:418
optimize_basis
Definition optimize_basis.F:7
optimize_basis::run_optimize_basis
subroutine, public run_optimize_basis(input_declaration, root_section, para_env, globenv)
main entry point for methods aimed at optimizing basis sets
Definition optimize_basis.F:117
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
powell
Definition powell.F:9
powell::powell_optimize
subroutine, public powell_optimize(n, x, optstate)
...
Definition powell.F:52
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:544
qs_environment_types::qs_env_release
subroutine, public qs_env_release(qs_env)
releases the given qs_env (see doc/ReferenceCounting.html)
Definition qs_environment_types.F:1481
qs_environment_types::qs_env_part_release
subroutine, public qs_env_part_release(qs_env)
releases part of the given qs_env in order to save memory
Definition qs_environment_types.F:1729
qs_environment_types::qs_env_create
subroutine, public qs_env_create(qs_env, globenv)
allocates and intitializes a qs_env
Definition qs_environment_types.F:1466
qs_environment
Definition qs_environment.F:19
qs_environment::qs_init
subroutine, public qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, qmmm, qmmm_env_qm, force_env_section, subsys_section, use_motion_section, silent, multip, charge)
Read the input and the database files for the setup of the QUICKSTEP environment.
Definition qs_environment.F:265
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, do_mtlr_present, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:984
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:591
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:343
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name, counter)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:247
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:207
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:356
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition qs_neighbor_list_types.F:1096
qs_neighbor_lists
Generate the atomic neighbor lists.
Definition qs_neighbor_lists.F:19
qs_neighbor_lists::build_qs_neighbor_lists
subroutine, public build_qs_neighbor_lists(qs_env, para_env, molecular, force_env_section)
Build all the required neighbor lists for Quickstep.
Definition qs_neighbor_lists.F:293
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
qs_overlap::build_overlap_matrix
subroutine, public build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p, ext_kpoints)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:121
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
f77_interface::f_env_type
Definition f77_interface.F:172
force_env_types::force_env_type
wrapper to abstract the force evaluation of the various methods
Definition force_env_types.F:145
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_comm_type
Definition message_passing.F:179
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
optbas_frontier_orbitals_utils::frontier_orbitals_reference_type
Definition optbas_frontier_orbitals_utils.F:66
optbas_frontier_orbitals_utils::frontier_orbitals_result_type
Definition optbas_frontier_orbitals_utils.F:49
optimize_basis_types::basis_optimization_type
type containing all information needed for basis matching
Definition optimize_basis_types.F:101
optimize_basis_types::subset_type
Definition optimize_basis_types.F:39
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67