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almo_scf.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 Routines for all ALMO-based SCF methods
10!> 'RZK-warning' marks unresolved issues
11!> \par History
12!> 2011.05 created [Rustam Z Khaliullin]
13!> \author Rustam Z Khaliullin
14! **************************************************************************************************
15MODULE almo_scf
16 USE almo_scf_methods, ONLY: almo_scf_p_blk_to_t_blk,&
17 almo_scf_t_rescaling,&
18 almo_scf_t_to_proj,&
19 distribute_domains,&
20 orthogonalize_mos
21 USE almo_scf_optimizer, ONLY: almo_scf_block_diagonal,&
22 almo_scf_construct_nlmos,&
23 almo_scf_xalmo_eigensolver,&
24 almo_scf_xalmo_pcg,&
25 almo_scf_xalmo_trustr
26 USE almo_scf_qs, ONLY: almo_dm_to_almo_ks,&
27 almo_scf_construct_quencher,&
28 calculate_w_matrix_almo,&
29 construct_qs_mos,&
30 init_almo_ks_matrix_via_qs,&
31 matrix_almo_create,&
32 matrix_qs_to_almo
33 USE almo_scf_types, ONLY: almo_mat_dim_aobasis,&
34 almo_mat_dim_occ,&
35 almo_mat_dim_virt,&
36 almo_mat_dim_virt_disc,&
37 almo_mat_dim_virt_full,&
38 almo_scf_env_type,&
39 optimizer_options_type,&
40 print_optimizer_options
41 USE atomic_kind_types, ONLY: atomic_kind_type
42 USE bibliography, ONLY: khaliullin2013,&
43 kolafa2004,&
44 kuhne2007,&
45 scheiber2018,&
46 staub2019,&
47 cite_reference
48 USE cp_blacs_env, ONLY: cp_blacs_env_release
49 USE cp_control_types, ONLY: dft_control_type
50 USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd
51 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
52 USE cp_fm_types, ONLY: cp_fm_type
53 USE cp_log_handling, ONLY: cp_get_default_logger,&
54 cp_logger_get_default_unit_nr,&
55 cp_logger_type
56 USE dbcsr_api, ONLY: &
57 dbcsr_add, dbcsr_add_on_diag, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_create, &
58 dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, &
59 dbcsr_get_info, dbcsr_get_stored_coordinates, dbcsr_init_random, &
60 dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
61 dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_nblkcols_total, &
62 dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, dbcsr_reserve_block2d, dbcsr_scale, &
63 dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_work_create
64 USE domain_submatrix_methods, ONLY: init_submatrices,&
65 release_submatrices
66 USE input_constants, ONLY: &
67 almo_deloc_none, almo_deloc_scf, almo_deloc_x, almo_deloc_x_then_scf, &
68 almo_deloc_xalmo_1diag, almo_deloc_xalmo_scf, almo_deloc_xalmo_x, almo_deloc_xk, &
69 almo_domain_layout_molecular, almo_mat_distr_atomic, almo_mat_distr_molecular, &
70 almo_scf_diag, almo_scf_dm_sign, almo_scf_pcg, almo_scf_skip, almo_scf_trustr, &
71 atomic_guess, molecular_guess, optimizer_diis, optimizer_lin_eq_pcg, optimizer_pcg, &
72 optimizer_trustr, restart_guess, smear_fermi_dirac, virt_full, virt_number, virt_occ_size, &
73 xalmo_case_block_diag, xalmo_case_fully_deloc, xalmo_case_normal, xalmo_trial_r0_out
74 USE input_section_types, ONLY: section_vals_type
75 USE iterate_matrix, ONLY: invert_hotelling,&
76 matrix_sqrt_newton_schulz
77 USE kinds, ONLY: default_path_length,&
78 dp
79 USE mathlib, ONLY: binomial
80 USE message_passing, ONLY: mp_comm_type,&
81 mp_para_env_release,&
82 mp_para_env_type
83 USE molecule_types, ONLY: get_molecule_set_info,&
84 molecule_type
85 USE mscfg_types, ONLY: get_matrix_from_submatrices,&
86 molecular_scf_guess_env_type
87 USE particle_types, ONLY: particle_type
88 USE qs_atomic_block, ONLY: calculate_atomic_block_dm
89 USE qs_environment_types, ONLY: get_qs_env,&
90 qs_environment_type
91 USE qs_initial_guess, ONLY: calculate_mopac_dm
92 USE qs_kind_types, ONLY: qs_kind_type
93 USE qs_mo_types, ONLY: get_mo_set,&
94 mo_set_type
95 USE qs_rho_types, ONLY: qs_rho_get,&
96 qs_rho_type
97 USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
98 USE qs_scf_types, ONLY: qs_scf_env_type
99#include "./base/base_uses.f90"
100
101 IMPLICIT NONE
102
103 PRIVATE
104
105 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'almo_scf'
106
107 PUBLIC :: almo_entry_scf
108
109 LOGICAL, PARAMETER :: debug_mode = .false.
110 LOGICAL, PARAMETER :: safe_mode = .false.
111
112CONTAINS
113
114! **************************************************************************************************
115!> \brief The entry point into ALMO SCF routines
116!> \param qs_env pointer to the QS environment
117!> \param calc_forces calculate forces?
118!> \par History
119!> 2011.05 created [Rustam Z Khaliullin]
120!> \author Rustam Z Khaliullin
121! **************************************************************************************************
122 SUBROUTINE almo_entry_scf(qs_env, calc_forces)
123 TYPE(qs_environment_type), POINTER :: qs_env
124 LOGICAL, INTENT(IN) :: calc_forces
125
126 CHARACTER(len=*), PARAMETER :: routinen = 'almo_entry_scf'
127
128 INTEGER :: handle
129 TYPE(almo_scf_env_type), POINTER :: almo_scf_env
130
131 CALL timeset(routinen, handle)
132
133 CALL cite_reference(khaliullin2013)
134
135 ! get a pointer to the almo environment
136 CALL get_qs_env(qs_env, almo_scf_env=almo_scf_env)
137
138 ! initialize scf
139 CALL almo_scf_init(qs_env, almo_scf_env, calc_forces)
140
141 ! create the initial guess for ALMOs
142 CALL almo_scf_initial_guess(qs_env, almo_scf_env)
143
144 ! perform SCF for block diagonal ALMOs
145 CALL almo_scf_main(qs_env, almo_scf_env)
146
147 ! allow electron delocalization
148 CALL almo_scf_delocalization(qs_env, almo_scf_env)
149
150 ! construct NLMOs
151 CALL construct_nlmos(qs_env, almo_scf_env)
152
153 ! electron correlation methods
154 !CALL almo_correlation_main(qs_env,almo_scf_env)
155
156 ! do post scf processing
157 CALL almo_scf_post(qs_env, almo_scf_env)
158
159 ! clean up the mess
160 CALL almo_scf_clean_up(almo_scf_env)
161
162 CALL timestop(handle)
163
164 END SUBROUTINE almo_entry_scf
165
166! **************************************************************************************************
167!> \brief Initialization of the almo_scf_env_type.
168!> \param qs_env ...
169!> \param almo_scf_env ...
170!> \param calc_forces ...
171!> \par History
172!> 2011.05 created [Rustam Z Khaliullin]
173!> 2018.09 smearing support [Ruben Staub]
174!> \author Rustam Z Khaliullin
175! **************************************************************************************************
176 SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
177 TYPE(qs_environment_type), POINTER :: qs_env
178 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
179 LOGICAL, INTENT(IN) :: calc_forces
180
181 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_init'
182
183 INTEGER :: ao, handle, i, iao, idomain, ispin, &
184 multip, naos, natoms, ndomains, nelec, &
185 nelec_a, nelec_b, nmols, nspins, &
186 unit_nr
187 TYPE(cp_logger_type), POINTER :: logger
188 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
189 TYPE(dft_control_type), POINTER :: dft_control
190 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
191 TYPE(section_vals_type), POINTER :: input
192
193 CALL timeset(routinen, handle)
194
195 ! define the output_unit
196 logger => cp_get_default_logger()
197 IF (logger%para_env%is_source()) THEN
198 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
199 ELSE
200 unit_nr = -1
201 END IF
202
203 ! set optimizers' types
204 almo_scf_env%opt_block_diag_diis%optimizer_type = optimizer_diis
205 almo_scf_env%opt_block_diag_pcg%optimizer_type = optimizer_pcg
206 almo_scf_env%opt_xalmo_diis%optimizer_type = optimizer_diis
207 almo_scf_env%opt_xalmo_pcg%optimizer_type = optimizer_pcg
208 almo_scf_env%opt_xalmo_trustr%optimizer_type = optimizer_trustr
209 almo_scf_env%opt_nlmo_pcg%optimizer_type = optimizer_pcg
210 almo_scf_env%opt_block_diag_trustr%optimizer_type = optimizer_trustr
211 almo_scf_env%opt_xalmo_newton_pcg_solver%optimizer_type = optimizer_lin_eq_pcg
212
213 ! get info from the qs_env
214 CALL get_qs_env(qs_env, &
215 nelectron_total=almo_scf_env%nelectrons_total, &
216 matrix_s=matrix_s, &
217 dft_control=dft_control, &
218 molecule_set=molecule_set, &
219 input=input, &
220 has_unit_metric=almo_scf_env%orthogonal_basis, &
221 para_env=almo_scf_env%para_env, &
222 blacs_env=almo_scf_env%blacs_env, &
223 nelectron_spin=almo_scf_env%nelectrons_spin)
224 CALL almo_scf_env%para_env%retain()
225 CALL almo_scf_env%blacs_env%retain()
226
227 ! copy basic quantities
228 almo_scf_env%nspins = dft_control%nspins
229 almo_scf_env%natoms = dbcsr_nblkrows_total(matrix_s(1)%matrix)
230 almo_scf_env%nmolecules = SIZE(molecule_set)
231 CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=naos)
232 almo_scf_env%naos = naos
233
234 !! retrieve smearing parameters, and check compatibility of methods requested
235 almo_scf_env%smear = dft_control%smear
236 IF (almo_scf_env%smear) THEN
237 CALL cite_reference(staub2019)
238 IF ((almo_scf_env%almo_update_algorithm .NE. almo_scf_diag) .OR. &
239 ((almo_scf_env%deloc_method .NE. almo_deloc_none) .AND. &
240 (almo_scf_env%xalmo_update_algorithm .NE. almo_scf_diag))) THEN
241 cpabort("ALMO smearing is currently implemented for DIAG algorithm only")
242 END IF
243 IF (qs_env%scf_control%smear%method .NE. smear_fermi_dirac) THEN
244 cpabort("Only Fermi-Dirac smearing is currently compatible with ALMO")
245 END IF
246 almo_scf_env%smear_e_temp = qs_env%scf_control%smear%electronic_temperature
247 IF ((almo_scf_env%mat_distr_aos .NE. almo_mat_distr_molecular) .OR. &
248 (almo_scf_env%domain_layout_mos .NE. almo_domain_layout_molecular)) THEN
249 cpabort("ALMO smearing was designed to work with molecular fragments only")
250 END IF
251 END IF
252
253 ! convenient local varibales
254 nspins = almo_scf_env%nspins
255 nmols = almo_scf_env%nmolecules
256 natoms = almo_scf_env%natoms
257
258 ! Define groups: either atomic or molecular
259 IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN
260 almo_scf_env%ndomains = almo_scf_env%nmolecules
261 ELSE
262 almo_scf_env%ndomains = almo_scf_env%natoms
263 END IF
264
265 ! allocate domain descriptors
266 ndomains = almo_scf_env%ndomains
267 ALLOCATE (almo_scf_env%domain_index_of_atom(natoms))
268 ALLOCATE (almo_scf_env%domain_index_of_ao(naos))
269 ALLOCATE (almo_scf_env%first_atom_of_domain(ndomains))
270 ALLOCATE (almo_scf_env%last_atom_of_domain(ndomains))
271 ALLOCATE (almo_scf_env%nbasis_of_domain(ndomains))
272 ALLOCATE (almo_scf_env%nocc_of_domain(ndomains, nspins)) !! with smearing, nb of available orbitals for occupation
273 ALLOCATE (almo_scf_env%real_ne_of_domain(ndomains, nspins)) !! with smearing, nb of fully-occupied orbitals
274 ALLOCATE (almo_scf_env%nvirt_full_of_domain(ndomains, nspins))
275 ALLOCATE (almo_scf_env%nvirt_of_domain(ndomains, nspins))
276 ALLOCATE (almo_scf_env%nvirt_disc_of_domain(ndomains, nspins))
277 ALLOCATE (almo_scf_env%mu_of_domain(ndomains, nspins))
278 ALLOCATE (almo_scf_env%cpu_of_domain(ndomains))
279 ALLOCATE (almo_scf_env%charge_of_domain(ndomains))
280 ALLOCATE (almo_scf_env%multiplicity_of_domain(ndomains))
281
282 ! fill out domain descriptors and group descriptors
283 IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN
284 ! get domain info from molecule_set
285 CALL get_molecule_set_info(molecule_set, &
286 atom_to_mol=almo_scf_env%domain_index_of_atom, &
287 mol_to_first_atom=almo_scf_env%first_atom_of_domain, &
288 mol_to_last_atom=almo_scf_env%last_atom_of_domain, &
289 mol_to_nelectrons=almo_scf_env%nocc_of_domain(1:ndomains, 1), &
290 mol_to_nbasis=almo_scf_env%nbasis_of_domain, &
291 mol_to_charge=almo_scf_env%charge_of_domain, &
292 mol_to_multiplicity=almo_scf_env%multiplicity_of_domain)
293 ! calculate number of alpha and beta occupied orbitals from
294 ! the number of electrons and multiplicity of each molecule
295 ! Na + Nb = Ne
296 ! Na - Nb = Mult - 1 (assume Na > Nb as we do not have more info from get_molecule_set_info)
297 DO idomain = 1, ndomains
298 nelec = almo_scf_env%nocc_of_domain(idomain, 1)
299 multip = almo_scf_env%multiplicity_of_domain(idomain)
300 nelec_a = (nelec + multip - 1)/2
301 nelec_b = nelec - nelec_a
302 !! Initializing an occupation-rescaling trick if smearing is on
303 IF (almo_scf_env%smear) THEN
304 IF (multip .GT. 1) THEN
305 cpwarn("BEWARE: Non singlet state detected, treating it as closed-shell")
306 END IF
307 !! Save real number of electrons of each spin, as it is required for Fermi-dirac smearing
308 !! BEWARE : Non singlet states are allowed but treated as closed-shell
309 almo_scf_env%real_ne_of_domain(idomain, :) = real(nelec, kind=dp)/2.0_dp
310 !! Add a number of added_mos equal to the number of atoms in domain
311 !! (since fragments were computed this way with smearing)
312 almo_scf_env%nocc_of_domain(idomain, :) = ceiling(almo_scf_env%real_ne_of_domain(idomain, :)) &
313 + (almo_scf_env%last_atom_of_domain(idomain) &
314 - almo_scf_env%first_atom_of_domain(idomain) + 1)
315 ELSE
316 almo_scf_env%nocc_of_domain(idomain, 1) = nelec_a
317 IF (nelec_a .NE. nelec_b) THEN
318 IF (nspins .EQ. 1) THEN
319 WRITE (*, *) "Domain ", idomain, " out of ", ndomains, ". Electrons = ", nelec
320 cpabort("odd e- -- use unrestricted methods")
321 END IF
322 almo_scf_env%nocc_of_domain(idomain, 2) = nelec_b
323 ! RZK-warning: open-shell procedures have not been tested yet
324 ! Stop the program now
325 cpabort("Unrestricted ALMO methods are NYI")
326 END IF
327 END IF
328 END DO
329 DO ispin = 1, nspins
330 ! take care of the full virtual subspace
331 almo_scf_env%nvirt_full_of_domain(:, ispin) = &
332 almo_scf_env%nbasis_of_domain(:) - &
333 almo_scf_env%nocc_of_domain(:, ispin)
334 ! and the truncated virtual subspace
335 SELECT CASE (almo_scf_env%deloc_truncate_virt)
336 CASE (virt_full)
337 almo_scf_env%nvirt_of_domain(:, ispin) = &
338 almo_scf_env%nvirt_full_of_domain(:, ispin)
339 almo_scf_env%nvirt_disc_of_domain(:, ispin) = 0
340 CASE (virt_number)
341 DO idomain = 1, ndomains
342 almo_scf_env%nvirt_of_domain(idomain, ispin) = &
343 min(almo_scf_env%deloc_virt_per_domain, &
344 almo_scf_env%nvirt_full_of_domain(idomain, ispin))
345 almo_scf_env%nvirt_disc_of_domain(idomain, ispin) = &
346 almo_scf_env%nvirt_full_of_domain(idomain, ispin) - &
347 almo_scf_env%nvirt_of_domain(idomain, ispin)
348 END DO
349 CASE (virt_occ_size)
350 DO idomain = 1, ndomains
351 almo_scf_env%nvirt_of_domain(idomain, ispin) = &
352 min(almo_scf_env%nocc_of_domain(idomain, ispin), &
353 almo_scf_env%nvirt_full_of_domain(idomain, ispin))
354 almo_scf_env%nvirt_disc_of_domain(idomain, ispin) = &
355 almo_scf_env%nvirt_full_of_domain(idomain, ispin) - &
356 almo_scf_env%nvirt_of_domain(idomain, ispin)
357 END DO
358 CASE DEFAULT
359 cpabort("illegal method for virtual space truncation")
360 END SELECT
361 END DO ! spin
362 ELSE ! domains are atomic
363 ! RZK-warning do the same for atomic domains/groups
364 almo_scf_env%domain_index_of_atom(1:natoms) = (/(i, i=1, natoms)/)
365 END IF
366
367 ao = 1
368 DO idomain = 1, ndomains
369 DO iao = 1, almo_scf_env%nbasis_of_domain(idomain)
370 almo_scf_env%domain_index_of_ao(ao) = idomain
371 ao = ao + 1
372 END DO
373 END DO
374
375 almo_scf_env%mu_of_domain(:, :) = almo_scf_env%mu
376
377 ! build domain (i.e. layout) indices for distribution blocks
378 ! ao blocks
379 IF (almo_scf_env%mat_distr_aos == almo_mat_distr_atomic) THEN
380 ALLOCATE (almo_scf_env%domain_index_of_ao_block(natoms))
381 almo_scf_env%domain_index_of_ao_block(:) = &
382 almo_scf_env%domain_index_of_atom(:)
383 ELSE IF (almo_scf_env%mat_distr_aos == almo_mat_distr_molecular) THEN
384 ALLOCATE (almo_scf_env%domain_index_of_ao_block(nmols))
385 ! if distr blocks are molecular then domain layout is also molecular
386 almo_scf_env%domain_index_of_ao_block(:) = (/(i, i=1, nmols)/)
387 END IF
388 ! mo blocks
389 IF (almo_scf_env%mat_distr_mos == almo_mat_distr_atomic) THEN
390 ALLOCATE (almo_scf_env%domain_index_of_mo_block(natoms))
391 almo_scf_env%domain_index_of_mo_block(:) = &
392 almo_scf_env%domain_index_of_atom(:)
393 ELSE IF (almo_scf_env%mat_distr_mos == almo_mat_distr_molecular) THEN
394 ALLOCATE (almo_scf_env%domain_index_of_mo_block(nmols))
395 ! if distr blocks are molecular then domain layout is also molecular
396 almo_scf_env%domain_index_of_mo_block(:) = (/(i, i=1, nmols)/)
397 END IF
398
399 ! set all flags
400 !almo_scf_env%need_previous_ks=.FALSE.
401 !IF (almo_scf_env%deloc_method==almo_deloc_harris) THEN
402 almo_scf_env%need_previous_ks = .true.
403 !ENDIF
404
405 !almo_scf_env%need_virtuals=.FALSE.
406 !almo_scf_env%need_orbital_energies=.FALSE.
407 !IF (almo_scf_env%almo_update_algorithm==almo_scf_diag) THEN
408 almo_scf_env%need_virtuals = .true.
409 almo_scf_env%need_orbital_energies = .true.
410 !ENDIF
411
412 almo_scf_env%calc_forces = calc_forces
413 IF (calc_forces) THEN
414 CALL cite_reference(scheiber2018)
415 IF (almo_scf_env%deloc_method .EQ. almo_deloc_x .OR. &
416 almo_scf_env%deloc_method .EQ. almo_deloc_xalmo_x .OR. &
417 almo_scf_env%deloc_method .EQ. almo_deloc_xalmo_1diag) THEN
418 cpabort("Forces for perturbative methods are NYI. Change DELOCALIZE_METHOD")
419 END IF
420 ! switch to ASPC after a certain number of exact steps is done
421 IF (almo_scf_env%almo_history%istore .GT. (almo_scf_env%almo_history%nstore + 1)) THEN
422 IF (almo_scf_env%opt_block_diag_pcg%eps_error_early .GT. 0.0_dp) THEN
423 almo_scf_env%opt_block_diag_pcg%eps_error = almo_scf_env%opt_block_diag_pcg%eps_error_early
424 almo_scf_env%opt_block_diag_pcg%early_stopping_on = .true.
425 IF (unit_nr > 0) WRITE (*, *) "ALMO_OPTIMIZER_PCG: EPS_ERROR_EARLY is on"
426 END IF
427 IF (almo_scf_env%opt_block_diag_diis%eps_error_early .GT. 0.0_dp) THEN
428 almo_scf_env%opt_block_diag_diis%eps_error = almo_scf_env%opt_block_diag_diis%eps_error_early
429 almo_scf_env%opt_block_diag_diis%early_stopping_on = .true.
430 IF (unit_nr > 0) WRITE (*, *) "ALMO_OPTIMIZER_DIIS: EPS_ERROR_EARLY is on"
431 END IF
432 IF (almo_scf_env%opt_block_diag_pcg%max_iter_early .GT. 0) THEN
433 almo_scf_env%opt_block_diag_pcg%max_iter = almo_scf_env%opt_block_diag_pcg%max_iter_early
434 almo_scf_env%opt_block_diag_pcg%early_stopping_on = .true.
435 IF (unit_nr > 0) WRITE (*, *) "ALMO_OPTIMIZER_PCG: MAX_ITER_EARLY is on"
436 END IF
437 IF (almo_scf_env%opt_block_diag_diis%max_iter_early .GT. 0) THEN
438 almo_scf_env%opt_block_diag_diis%max_iter = almo_scf_env%opt_block_diag_diis%max_iter_early
439 almo_scf_env%opt_block_diag_diis%early_stopping_on = .true.
440 IF (unit_nr > 0) WRITE (*, *) "ALMO_OPTIMIZER_DIIS: MAX_ITER_EARLY is on"
441 END IF
442 ELSE
443 almo_scf_env%opt_block_diag_diis%early_stopping_on = .false.
444 almo_scf_env%opt_block_diag_pcg%early_stopping_on = .false.
445 END IF
446 IF (almo_scf_env%xalmo_history%istore .GT. (almo_scf_env%xalmo_history%nstore + 1)) THEN
447 IF (almo_scf_env%opt_xalmo_pcg%eps_error_early .GT. 0.0_dp) THEN
448 almo_scf_env%opt_xalmo_pcg%eps_error = almo_scf_env%opt_xalmo_pcg%eps_error_early
449 almo_scf_env%opt_xalmo_pcg%early_stopping_on = .true.
450 IF (unit_nr > 0) WRITE (*, *) "XALMO_OPTIMIZER_PCG: EPS_ERROR_EARLY is on"
451 END IF
452 IF (almo_scf_env%opt_xalmo_pcg%max_iter_early .GT. 0.0_dp) THEN
453 almo_scf_env%opt_xalmo_pcg%max_iter = almo_scf_env%opt_xalmo_pcg%max_iter_early
454 almo_scf_env%opt_xalmo_pcg%early_stopping_on = .true.
455 IF (unit_nr > 0) WRITE (*, *) "XALMO_OPTIMIZER_PCG: MAX_ITER_EARLY is on"
456 END IF
457 ELSE
458 almo_scf_env%opt_xalmo_pcg%early_stopping_on = .false.
459 END IF
460 END IF
461
462 ! create all matrices
463 CALL almo_scf_env_create_matrices(almo_scf_env, matrix_s(1)%matrix)
464
465 ! set up matrix S and all required functions of S
466 almo_scf_env%s_inv_done = .false.
467 almo_scf_env%s_sqrt_done = .false.
468 CALL almo_scf_init_ao_overlap(matrix_s(1)%matrix, almo_scf_env)
469
470 ! create the quencher (imposes sparsity template)
471 CALL almo_scf_construct_quencher(qs_env, almo_scf_env)
472 CALL distribute_domains(almo_scf_env)
473
474 ! FINISH setting job parameters here, print out job info
475 CALL almo_scf_print_job_info(almo_scf_env, unit_nr)
476
477 ! allocate and init the domain preconditioner
478 ALLOCATE (almo_scf_env%domain_preconditioner(ndomains, nspins))
479 CALL init_submatrices(almo_scf_env%domain_preconditioner)
480
481 ! allocate and init projected KS for domains
482 ALLOCATE (almo_scf_env%domain_ks_xx(ndomains, nspins))
483 CALL init_submatrices(almo_scf_env%domain_ks_xx)
484
485 ! init ao-overlap subblocks
486 ALLOCATE (almo_scf_env%domain_s_inv(ndomains, nspins))
487 CALL init_submatrices(almo_scf_env%domain_s_inv)
488 ALLOCATE (almo_scf_env%domain_s_sqrt_inv(ndomains, nspins))
489 CALL init_submatrices(almo_scf_env%domain_s_sqrt_inv)
490 ALLOCATE (almo_scf_env%domain_s_sqrt(ndomains, nspins))
491 CALL init_submatrices(almo_scf_env%domain_s_sqrt)
492 ALLOCATE (almo_scf_env%domain_t(ndomains, nspins))
493 CALL init_submatrices(almo_scf_env%domain_t)
494 ALLOCATE (almo_scf_env%domain_err(ndomains, nspins))
495 CALL init_submatrices(almo_scf_env%domain_err)
496 ALLOCATE (almo_scf_env%domain_r_down_up(ndomains, nspins))
497 CALL init_submatrices(almo_scf_env%domain_r_down_up)
498
499 ! initialization of the KS matrix
500 CALL init_almo_ks_matrix_via_qs(qs_env, &
501 almo_scf_env%matrix_ks, &
502 almo_scf_env%mat_distr_aos, &
503 almo_scf_env%eps_filter)
504 CALL construct_qs_mos(qs_env, almo_scf_env)
505
506 CALL timestop(handle)
507
508 END SUBROUTINE almo_scf_init
509
510! **************************************************************************************************
511!> \brief create the scf initial guess for ALMOs
512!> \param qs_env ...
513!> \param almo_scf_env ...
514!> \par History
515!> 2016.11 created [Rustam Z Khaliullin]
516!> 2018.09 smearing support [Ruben Staub]
517!> \author Rustam Z Khaliullin
518! **************************************************************************************************
519 SUBROUTINE almo_scf_initial_guess(qs_env, almo_scf_env)
520 TYPE(qs_environment_type), POINTER :: qs_env
521 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
522
523 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_initial_guess'
524
525 CHARACTER(LEN=default_path_length) :: file_name, project_name
526 INTEGER :: handle, iaspc, ispin, istore, naspc, &
527 nspins, unit_nr
528 INTEGER, DIMENSION(2) :: nelectron_spin
529 LOGICAL :: aspc_guess, has_unit_metric
530 REAL(kind=dp) :: alpha, cs_pos, energy, kts_sum
531 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
532 TYPE(cp_logger_type), POINTER :: logger
533 TYPE(dbcsr_distribution_type) :: dist
534 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
535 TYPE(dft_control_type), POINTER :: dft_control
536 TYPE(molecular_scf_guess_env_type), POINTER :: mscfg_env
537 TYPE(mp_para_env_type), POINTER :: para_env
538 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
539 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
540 TYPE(qs_rho_type), POINTER :: rho
541
542 CALL timeset(routinen, handle)
543
544 NULLIFY (rho, rho_ao)
545
546 ! get a useful output_unit
547 logger => cp_get_default_logger()
548 IF (logger%para_env%is_source()) THEN
549 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
550 ELSE
551 unit_nr = -1
552 END IF
553
554 ! get basic quantities from the qs_env
555 CALL get_qs_env(qs_env, &
556 dft_control=dft_control, &
557 matrix_s=matrix_s, &
558 atomic_kind_set=atomic_kind_set, &
559 qs_kind_set=qs_kind_set, &
560 particle_set=particle_set, &
561 has_unit_metric=has_unit_metric, &
562 para_env=para_env, &
563 nelectron_spin=nelectron_spin, &
564 mscfg_env=mscfg_env, &
565 rho=rho)
566
567 CALL qs_rho_get(rho, rho_ao=rho_ao)
568 cpassert(ASSOCIATED(mscfg_env))
569
570 ! initial guess on the first simulation step is determined by almo_scf_env%almo_scf_guess
571 ! the subsequent simulation steps are determined by extrapolation_order
572 ! if extrapolation order is zero then again almo_scf_env%almo_scf_guess is used
573 ! ... the number of stored history points will remain zero if extrapolation order is zero
574 IF (almo_scf_env%almo_history%istore == 0) THEN
575 aspc_guess = .false.
576 ELSE
577 aspc_guess = .true.
578 END IF
579
580 nspins = almo_scf_env%nspins
581
582 ! create an initial guess
583 IF (.NOT. aspc_guess) THEN
584
585 SELECT CASE (almo_scf_env%almo_scf_guess)
586 CASE (molecular_guess)
587
588 DO ispin = 1, nspins
589
590 ! the calculations on "isolated" molecules has already been done
591 ! all we need to do is convert the MOs of molecules into
592 ! the ALMO matrix taking into account different distributions
593 CALL get_matrix_from_submatrices(mscfg_env, &
594 almo_scf_env%matrix_t_blk(ispin), ispin)
595 CALL dbcsr_filter(almo_scf_env%matrix_t_blk(ispin), &
596 almo_scf_env%eps_filter)
597
598 END DO
599
600 CASE (atomic_guess)
601
602 IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%semi_empirical .OR. &
603 dft_control%qs_control%xtb) THEN
604 CALL calculate_mopac_dm(rho_ao, &
605 matrix_s(1)%matrix, has_unit_metric, &
606 dft_control, particle_set, atomic_kind_set, qs_kind_set, &
607 nspins, nelectron_spin, &
608 para_env)
609 ELSE
610 CALL calculate_atomic_block_dm(rho_ao, matrix_s(1)%matrix, atomic_kind_set, qs_kind_set, &
611 nspins, nelectron_spin, unit_nr, para_env)
612 END IF
613
614 DO ispin = 1, nspins
615 ! copy the atomic-block dm into matrix_p_blk
616 CALL matrix_qs_to_almo(rho_ao(ispin)%matrix, &
617 almo_scf_env%matrix_p_blk(ispin), almo_scf_env%mat_distr_aos, &
618 .false.)
619 CALL dbcsr_filter(almo_scf_env%matrix_p_blk(ispin), &
620 almo_scf_env%eps_filter)
621 END DO ! ispin
622
623 ! obtain orbitals from the density matrix
624 ! (the current version of ALMO SCF needs orbitals)
625 CALL almo_scf_p_blk_to_t_blk(almo_scf_env, ionic=.false.)
626
627 CASE (restart_guess)
628
629 project_name = logger%iter_info%project_name
630
631 DO ispin = 1, nspins
632 WRITE (file_name, '(A,I0,A)') trim(project_name)//"_ALMO_SPIN_", ispin, "_RESTART.mo"
633 CALL dbcsr_get_info(almo_scf_env%matrix_t_blk(ispin), distribution=dist)
634 CALL dbcsr_binary_read(file_name, distribution=dist, matrix_new=almo_scf_env%matrix_t_blk(ispin))
635 cs_pos = dbcsr_checksum(almo_scf_env%matrix_t_blk(ispin), pos=.true.)
636 IF (unit_nr > 0) THEN
637 WRITE (unit_nr, '(T2,A,E20.8)') "Read restart ALMO "//trim(file_name)//" with checksum: ", cs_pos
638 END IF
639 END DO
640 END SELECT
641
642 ELSE !aspc_guess
643
644 CALL cite_reference(kolafa2004)
645 CALL cite_reference(kuhne2007)
646
647 naspc = min(almo_scf_env%almo_history%istore, almo_scf_env%almo_history%nstore)
648 IF (unit_nr > 0) THEN
649 WRITE (unit_nr, fmt="(/,T2,A,/,/,T3,A,I0)") &
650 "Parameters for the always stable predictor-corrector (ASPC) method:", &
651 "ASPC order: ", naspc
652 END IF
653
654 DO ispin = 1, nspins
655
656 ! extrapolation
657 DO iaspc = 1, naspc
658 istore = mod(almo_scf_env%almo_history%istore - iaspc, almo_scf_env%almo_history%nstore) + 1
659 alpha = (-1.0_dp)**(iaspc + 1)*real(iaspc, kind=dp)* &
660 binomial(2*naspc, naspc - iaspc)/binomial(2*naspc - 2, naspc - 1)
661 IF (unit_nr > 0) THEN
662 WRITE (unit_nr, fmt="(T3,A2,I0,A4,F10.6)") &
663 "B(", iaspc, ") = ", alpha
664 END IF
665 IF (iaspc == 1) THEN
666 CALL dbcsr_copy(almo_scf_env%matrix_t_blk(ispin), &
667 almo_scf_env%almo_history%matrix_t(ispin), &
668 keep_sparsity=.true.)
669 CALL dbcsr_scale(almo_scf_env%matrix_t_blk(ispin), alpha)
670 ELSE
671 CALL dbcsr_multiply("N", "N", alpha, &
672 almo_scf_env%almo_history%matrix_p_up_down(ispin, istore), &
673 almo_scf_env%almo_history%matrix_t(ispin), &
674 1.0_dp, almo_scf_env%matrix_t_blk(ispin), &
675 retain_sparsity=.true.)
676 END IF
677 END DO !iaspc
678
679 END DO !ispin
680
681 END IF !aspc_guess?
682
683 DO ispin = 1, nspins
684
685 CALL orthogonalize_mos(ket=almo_scf_env%matrix_t_blk(ispin), &
686 overlap=almo_scf_env%matrix_sigma_blk(ispin), &
687 metric=almo_scf_env%matrix_s_blk(1), &
688 retain_locality=.true., &
689 only_normalize=.false., &
690 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
691 eps_filter=almo_scf_env%eps_filter, &
692 order_lanczos=almo_scf_env%order_lanczos, &
693 eps_lanczos=almo_scf_env%eps_lanczos, &
694 max_iter_lanczos=almo_scf_env%max_iter_lanczos)
695
696 !! Application of an occupation-rescaling trick for smearing, if requested
697 IF (almo_scf_env%smear) THEN
698 CALL almo_scf_t_rescaling(matrix_t=almo_scf_env%matrix_t_blk(ispin), &
699 mo_energies=almo_scf_env%mo_energies(:, ispin), &
700 mu_of_domain=almo_scf_env%mu_of_domain(:, ispin), &
701 real_ne_of_domain=almo_scf_env%real_ne_of_domain(:, ispin), &
702 spin_kts=almo_scf_env%kTS(ispin), &
703 smear_e_temp=almo_scf_env%smear_e_temp, &
704 ndomains=almo_scf_env%ndomains, &
705 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin))
706 END IF
707
708 CALL almo_scf_t_to_proj(t=almo_scf_env%matrix_t_blk(ispin), &
709 p=almo_scf_env%matrix_p(ispin), &
710 eps_filter=almo_scf_env%eps_filter, &
711 orthog_orbs=.false., &
712 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
713 s=almo_scf_env%matrix_s(1), &
714 sigma=almo_scf_env%matrix_sigma(ispin), &
715 sigma_inv=almo_scf_env%matrix_sigma_inv(ispin), &
716 use_guess=.false., &
717 smear=almo_scf_env%smear, &
718 algorithm=almo_scf_env%sigma_inv_algorithm, &
719 eps_lanczos=almo_scf_env%eps_lanczos, &
720 max_iter_lanczos=almo_scf_env%max_iter_lanczos, &
721 inv_eps_factor=almo_scf_env%matrix_iter_eps_error_factor, &
722 para_env=almo_scf_env%para_env, &
723 blacs_env=almo_scf_env%blacs_env)
724
725 END DO
726
727 ! compute dm from the projector(s)
728 IF (nspins == 1) THEN
729 CALL dbcsr_scale(almo_scf_env%matrix_p(1), 2.0_dp)
730 !! Rescaling electronic entropy contribution by spin_factor
731 IF (almo_scf_env%smear) THEN
732 almo_scf_env%kTS(1) = almo_scf_env%kTS(1)*2.0_dp
733 END IF
734 END IF
735
736 IF (almo_scf_env%smear) THEN
737 kts_sum = sum(almo_scf_env%kTS)
738 ELSE
739 kts_sum = 0.0_dp
740 END IF
741
742 CALL almo_dm_to_almo_ks(qs_env, &
743 almo_scf_env%matrix_p, &
744 almo_scf_env%matrix_ks, &
745 energy, &
746 almo_scf_env%eps_filter, &
747 almo_scf_env%mat_distr_aos, &
748 smear=almo_scf_env%smear, &
749 kts_sum=kts_sum)
750
751 IF (unit_nr > 0) THEN
752 IF (almo_scf_env%almo_scf_guess .EQ. molecular_guess) THEN
753 WRITE (unit_nr, '(T2,A38,F40.10)') "Single-molecule energy:", &
754 sum(mscfg_env%energy_of_frag)
755 END IF
756 WRITE (unit_nr, '(T2,A38,F40.10)') "Energy of the initial guess:", energy
757 WRITE (unit_nr, '()')
758 END IF
759
760 CALL timestop(handle)
761
762 END SUBROUTINE almo_scf_initial_guess
763
764! **************************************************************************************************
765!> \brief store a history of matrices for later use in almo_scf_initial_guess
766!> \param almo_scf_env ...
767!> \par History
768!> 2016.11 created [Rustam Z Khaliullin]
769!> \author Rustam Khaliullin
770! **************************************************************************************************
771 SUBROUTINE almo_scf_store_extrapolation_data(almo_scf_env)
772 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
773
774 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_store_extrapolation_data'
775
776 INTEGER :: handle, ispin, istore, unit_nr
777 LOGICAL :: delocalization_uses_extrapolation
778 TYPE(cp_logger_type), POINTER :: logger
779 TYPE(dbcsr_type) :: matrix_no_tmp1, matrix_no_tmp2, &
780 matrix_no_tmp3, matrix_no_tmp4
781
782 CALL timeset(routinen, handle)
783
784 ! get a useful output_unit
785 logger => cp_get_default_logger()
786 IF (logger%para_env%is_source()) THEN
787 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
788 ELSE
789 unit_nr = -1
790 END IF
791
792 IF (almo_scf_env%almo_history%nstore > 0) THEN
793
794 almo_scf_env%almo_history%istore = almo_scf_env%almo_history%istore + 1
795
796 DO ispin = 1, SIZE(almo_scf_env%matrix_t_blk)
797
798 istore = mod(almo_scf_env%almo_history%istore - 1, almo_scf_env%almo_history%nstore) + 1
799
800 IF (almo_scf_env%almo_history%istore == 1) THEN
801 CALL dbcsr_create(almo_scf_env%almo_history%matrix_t(ispin), &
802 template=almo_scf_env%matrix_t_blk(ispin), &
803 matrix_type=dbcsr_type_no_symmetry)
804 END IF
805 CALL dbcsr_copy(almo_scf_env%almo_history%matrix_t(ispin), &
806 almo_scf_env%matrix_t_blk(ispin))
807
808 IF (almo_scf_env%almo_history%istore <= almo_scf_env%almo_history%nstore) THEN
809 CALL dbcsr_create(almo_scf_env%almo_history%matrix_p_up_down(ispin, istore), &
810 template=almo_scf_env%matrix_s(1), &
811 matrix_type=dbcsr_type_no_symmetry)
812 END IF
813
814 CALL dbcsr_create(matrix_no_tmp1, template=almo_scf_env%matrix_t_blk(ispin), &
815 matrix_type=dbcsr_type_no_symmetry)
816 CALL dbcsr_create(matrix_no_tmp2, template=almo_scf_env%matrix_t_blk(ispin), &
817 matrix_type=dbcsr_type_no_symmetry)
818
819 ! compute contra-covariant density matrix
820 CALL dbcsr_multiply("N", "N", 1.0_dp, almo_scf_env%matrix_s(1), &
821 almo_scf_env%matrix_t_blk(ispin), &
822 0.0_dp, matrix_no_tmp1, &
823 filter_eps=almo_scf_env%eps_filter)
824 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_no_tmp1, &
825 almo_scf_env%matrix_sigma_inv_0deloc(ispin), &
826 0.0_dp, matrix_no_tmp2, &
827 filter_eps=almo_scf_env%eps_filter)
828 CALL dbcsr_multiply("N", "T", 1.0_dp, &
829 almo_scf_env%matrix_t_blk(ispin), &
830 matrix_no_tmp2, &
831 0.0_dp, almo_scf_env%almo_history%matrix_p_up_down(ispin, istore), &
832 filter_eps=almo_scf_env%eps_filter)
833
834 CALL dbcsr_release(matrix_no_tmp1)
835 CALL dbcsr_release(matrix_no_tmp2)
836
837 END DO
838
839 END IF
840
841 ! exrapolate xalmos?
842 delocalization_uses_extrapolation = &
843 .NOT. ((almo_scf_env%deloc_method .EQ. almo_deloc_none) .OR. &
844 (almo_scf_env%deloc_method .EQ. almo_deloc_xalmo_1diag))
845 IF (almo_scf_env%xalmo_history%nstore > 0 .AND. &
846 delocalization_uses_extrapolation) THEN
847
848 almo_scf_env%xalmo_history%istore = almo_scf_env%xalmo_history%istore + 1
849
850 DO ispin = 1, SIZE(almo_scf_env%matrix_t)
851
852 istore = mod(almo_scf_env%xalmo_history%istore - 1, almo_scf_env%xalmo_history%nstore) + 1
853
854 IF (almo_scf_env%xalmo_history%istore == 1) THEN
855 CALL dbcsr_create(almo_scf_env%xalmo_history%matrix_t(ispin), &
856 template=almo_scf_env%matrix_t(ispin), &
857 matrix_type=dbcsr_type_no_symmetry)
858 END IF
859 CALL dbcsr_copy(almo_scf_env%xalmo_history%matrix_t(ispin), &
860 almo_scf_env%matrix_t(ispin))
861
862 IF (almo_scf_env%xalmo_history%istore <= almo_scf_env%xalmo_history%nstore) THEN
863 !CALL dbcsr_init(almo_scf_env%xalmo_history%matrix_x(ispin, istore))
864 !CALL dbcsr_create(almo_scf_env%xalmo_history%matrix_x(ispin, istore), &
865 ! template=almo_scf_env%matrix_t(ispin), &
866 ! matrix_type=dbcsr_type_no_symmetry)
867 CALL dbcsr_create(almo_scf_env%xalmo_history%matrix_p_up_down(ispin, istore), &
868 template=almo_scf_env%matrix_s(1), &
869 matrix_type=dbcsr_type_no_symmetry)
870 END IF
871
872 CALL dbcsr_create(matrix_no_tmp3, template=almo_scf_env%matrix_t(ispin), &
873 matrix_type=dbcsr_type_no_symmetry)
874 CALL dbcsr_create(matrix_no_tmp4, template=almo_scf_env%matrix_t(ispin), &
875 matrix_type=dbcsr_type_no_symmetry)
876
877 ! compute contra-covariant density matrix
878 CALL dbcsr_multiply("N", "N", 1.0_dp, almo_scf_env%matrix_s(1), &
879 almo_scf_env%matrix_t(ispin), &
880 0.0_dp, matrix_no_tmp3, &
881 filter_eps=almo_scf_env%eps_filter)
882 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_no_tmp3, &
883 almo_scf_env%matrix_sigma_inv(ispin), &
884 0.0_dp, matrix_no_tmp4, &
885 filter_eps=almo_scf_env%eps_filter)
886 CALL dbcsr_multiply("N", "T", 1.0_dp, &
887 almo_scf_env%matrix_t(ispin), &
888 matrix_no_tmp4, &
889 0.0_dp, almo_scf_env%xalmo_history%matrix_p_up_down(ispin, istore), &
890 filter_eps=almo_scf_env%eps_filter)
891
892 ! store the difference between t and t0
893 !CALL dbcsr_copy(almo_scf_env%xalmo_history%matrix_x(ispin, istore),&
894 ! almo_scf_env%matrix_t(ispin))
895 !CALL dbcsr_add(almo_scf_env%xalmo_history%matrix_x(ispin, istore),&
896 ! almo_scf_env%matrix_t_blk(ispin),1.0_dp,-1.0_dp)
897
898 CALL dbcsr_release(matrix_no_tmp3)
899 CALL dbcsr_release(matrix_no_tmp4)
900
901 END DO
902
903 END IF
904
905 CALL timestop(handle)
906
907 END SUBROUTINE almo_scf_store_extrapolation_data
908
909! **************************************************************************************************
910!> \brief Prints out a short summary about the ALMO SCF job
911!> \param almo_scf_env ...
912!> \param unit_nr ...
913!> \par History
914!> 2011.10 created [Rustam Z Khaliullin]
915!> \author Rustam Z Khaliullin
916! **************************************************************************************************
917 SUBROUTINE almo_scf_print_job_info(almo_scf_env, unit_nr)
918
919 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
920 INTEGER, INTENT(IN) :: unit_nr
921
922 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_print_job_info'
923
924 CHARACTER(len=13) :: neig_string
925 CHARACTER(len=33) :: deloc_method_string
926 INTEGER :: handle, idomain, index1_prev, sum_temp
927 INTEGER, ALLOCATABLE, DIMENSION(:) :: nneighbors
928
929 CALL timeset(routinen, handle)
930
931 IF (unit_nr > 0) THEN
932 WRITE (unit_nr, '()')
933 WRITE (unit_nr, '(T2,A,A,A)') repeat("-", 32), " ALMO SETTINGS ", repeat("-", 32)
934
935 WRITE (unit_nr, '(T2,A,T48,E33.3)') "eps_filter:", almo_scf_env%eps_filter
936
937 IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_skip) THEN
938 WRITE (unit_nr, '(T2,A)') "skip optimization of block-diagonal ALMOs"
939 ELSE
940 WRITE (unit_nr, '(T2,A)') "optimization of block-diagonal ALMOs:"
941 SELECT CASE (almo_scf_env%almo_update_algorithm)
942 CASE (almo_scf_diag)
943 ! the DIIS algorith is the only choice for the diagonlaization-based algorithm
944 CALL print_optimizer_options(almo_scf_env%opt_block_diag_diis, unit_nr)
945 CASE (almo_scf_pcg)
946 ! print out PCG options
947 CALL print_optimizer_options(almo_scf_env%opt_block_diag_pcg, unit_nr)
948 CASE (almo_scf_trustr)
949 ! print out TRUST REGION options
950 CALL print_optimizer_options(almo_scf_env%opt_block_diag_trustr, unit_nr)
951 END SELECT
952 END IF
953
954 SELECT CASE (almo_scf_env%deloc_method)
955 CASE (almo_deloc_none)
956 deloc_method_string = "NONE"
957 CASE (almo_deloc_x)
958 deloc_method_string = "FULL_X"
959 CASE (almo_deloc_scf)
960 deloc_method_string = "FULL_SCF"
961 CASE (almo_deloc_x_then_scf)
962 deloc_method_string = "FULL_X_THEN_SCF"
963 CASE (almo_deloc_xalmo_1diag)
964 deloc_method_string = "XALMO_1DIAG"
965 CASE (almo_deloc_xalmo_x)
966 deloc_method_string = "XALMO_X"
967 CASE (almo_deloc_xalmo_scf)
968 deloc_method_string = "XALMO_SCF"
969 END SELECT
970 WRITE (unit_nr, '(T2,A,T48,A33)') "delocalization:", trim(deloc_method_string)
971
972 IF (almo_scf_env%deloc_method .NE. almo_deloc_none) THEN
973
974 SELECT CASE (almo_scf_env%deloc_method)
975 CASE (almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf)
976 WRITE (unit_nr, '(T2,A,T48,A33)') "delocalization cutoff radius:", &
977 "infinite"
978 deloc_method_string = "FULL_X_THEN_SCF"
979 CASE (almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf)
980 WRITE (unit_nr, '(T2,A,T48,F33.5)') "XALMO cutoff radius:", &
981 almo_scf_env%quencher_r0_factor
982 END SELECT
983
984 IF (almo_scf_env%deloc_method .EQ. almo_deloc_xalmo_1diag) THEN
985 ! print nothing because no actual optimization is done
986 ELSE
987 WRITE (unit_nr, '(T2,A)') "optimization of extended orbitals:"
988 SELECT CASE (almo_scf_env%xalmo_update_algorithm)
989 CASE (almo_scf_diag)
990 CALL print_optimizer_options(almo_scf_env%opt_xalmo_diis, unit_nr)
991 CASE (almo_scf_trustr)
992 CALL print_optimizer_options(almo_scf_env%opt_xalmo_trustr, unit_nr)
993 CASE (almo_scf_pcg)
994 CALL print_optimizer_options(almo_scf_env%opt_xalmo_pcg, unit_nr)
995 END SELECT
996 END IF
997
998 END IF
999
1000 !SELECT CASE(almo_scf_env%domain_layout_mos)
1001 !CASE(almo_domain_layout_orbital)
1002 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Delocalization constraints","ORBITAL"
1003 !CASE(almo_domain_layout_atomic)
1004 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Delocalization constraints","ATOMIC"
1005 !CASE(almo_domain_layout_molecular)
1006 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Delocalization constraints","MOLECULAR"
1007 !END SELECT
1008
1009 !SELECT CASE(almo_scf_env%domain_layout_aos)
1010 !CASE(almo_domain_layout_atomic)
1011 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Basis function domains","ATOMIC"
1012 !CASE(almo_domain_layout_molecular)
1013 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Basis function domains","MOLECULAR"
1014 !END SELECT
1015
1016 !SELECT CASE(almo_scf_env%mat_distr_aos)
1017 !CASE(almo_mat_distr_atomic)
1018 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Parallel distribution for AOs","ATOMIC"
1019 !CASE(almo_mat_distr_molecular)
1020 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Parallel distribution for AOs","MOLECULAR"
1021 !END SELECT
1022
1023 !SELECT CASE(almo_scf_env%mat_distr_mos)
1024 !CASE(almo_mat_distr_atomic)
1025 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Parallel distribution for MOs","ATOMIC"
1026 !CASE(almo_mat_distr_molecular)
1027 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Parallel distribution for MOs","MOLECULAR"
1028 !END SELECT
1029
1030 ! print fragment's statistics
1031 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
1032 WRITE (unit_nr, '(T2,A,T48,I33)') "Total fragments:", &
1033 almo_scf_env%ndomains
1034
1035 sum_temp = sum(almo_scf_env%nbasis_of_domain(:))
1036 WRITE (unit_nr, '(T2,A,T53,I5,F9.2,I5,I9)') &
1037 "Basis set size per fragment (min, av, max, total):", &
1038 minval(almo_scf_env%nbasis_of_domain(:)), &
1039 (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1040 maxval(almo_scf_env%nbasis_of_domain(:)), &
1041 sum_temp
1042 !WRITE (unit_nr, '(T2,I13,F13.3,I13,I13)') &
1043 ! MINVAL(almo_scf_env%nbasis_of_domain(:)), &
1044 ! (1.0_dp*sum_temp) / almo_scf_env%ndomains, &
1045 ! MAXVAL(almo_scf_env%nbasis_of_domain(:)), &
1046 ! sum_temp
1047
1048 sum_temp = sum(almo_scf_env%nocc_of_domain(:, :))
1049 WRITE (unit_nr, '(T2,A,T53,I5,F9.2,I5,I9)') &
1050 "Occupied MOs per fragment (min, av, max, total):", &
1051 minval(sum(almo_scf_env%nocc_of_domain, dim=2)), &
1052 (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1053 maxval(sum(almo_scf_env%nocc_of_domain, dim=2)), &
1054 sum_temp
1055 !WRITE (unit_nr, '(T2,I13,F13.3,I13,I13)') &
1056 ! MINVAL( SUM(almo_scf_env%nocc_of_domain, DIM=2) ), &
1057 ! (1.0_dp*sum_temp) / almo_scf_env%ndomains, &
1058 ! MAXVAL( SUM(almo_scf_env%nocc_of_domain, DIM=2) ), &
1059 ! sum_temp
1060
1061 sum_temp = sum(almo_scf_env%nvirt_of_domain(:, :))
1062 WRITE (unit_nr, '(T2,A,T53,I5,F9.2,I5,I9)') &
1063 "Virtual MOs per fragment (min, av, max, total):", &
1064 minval(sum(almo_scf_env%nvirt_of_domain, dim=2)), &
1065 (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1066 maxval(sum(almo_scf_env%nvirt_of_domain, dim=2)), &
1067 sum_temp
1068 !WRITE (unit_nr, '(T2,I13,F13.3,I13,I13)') &
1069 ! MINVAL( SUM(almo_scf_env%nvirt_of_domain, DIM=2) ), &
1070 ! (1.0_dp*sum_temp) / almo_scf_env%ndomains, &
1071 ! MAXVAL( SUM(almo_scf_env%nvirt_of_domain, DIM=2) ), &
1072 ! sum_temp
1073
1074 sum_temp = sum(almo_scf_env%charge_of_domain(:))
1075 WRITE (unit_nr, '(T2,A,T53,I5,F9.2,I5,I9)') &
1076 "Charges per fragment (min, av, max, total):", &
1077 minval(almo_scf_env%charge_of_domain(:)), &
1078 (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1079 maxval(almo_scf_env%charge_of_domain(:)), &
1080 sum_temp
1081 !WRITE (unit_nr, '(T2,I13,F13.3,I13,I13)') &
1082 ! MINVAL(almo_scf_env%charge_of_domain(:)), &
1083 ! (1.0_dp*sum_temp) / almo_scf_env%ndomains, &
1084 ! MAXVAL(almo_scf_env%charge_of_domain(:)), &
1085 ! sum_temp
1086
1087 ! compute the number of neighbors of each fragment
1088 ALLOCATE (nneighbors(almo_scf_env%ndomains))
1089
1090 DO idomain = 1, almo_scf_env%ndomains
1091
1092 IF (idomain .EQ. 1) THEN
1093 index1_prev = 1
1094 ELSE
1095 index1_prev = almo_scf_env%domain_map(1)%index1(idomain - 1)
1096 END IF
1097
1098 SELECT CASE (almo_scf_env%deloc_method)
1099 CASE (almo_deloc_none)
1100 nneighbors(idomain) = 0
1101 CASE (almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf)
1102 nneighbors(idomain) = almo_scf_env%ndomains - 1 ! minus self
1103 CASE (almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf)
1104 nneighbors(idomain) = almo_scf_env%domain_map(1)%index1(idomain) - index1_prev - 1 ! minus self
1105 CASE DEFAULT
1106 nneighbors(idomain) = -1
1107 END SELECT
1108
1109 END DO ! cycle over domains
1110
1111 sum_temp = sum(nneighbors(:))
1112 WRITE (unit_nr, '(T2,A,T53,I5,F9.2,I5,I9)') &
1113 "Deloc. neighbors of fragment (min, av, max, total):", &
1114 minval(nneighbors(:)), &
1115 (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1116 maxval(nneighbors(:)), &
1117 sum_temp
1118
1119 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
1120 WRITE (unit_nr, '()')
1121
1122 IF (almo_scf_env%ndomains .LE. 64) THEN
1123
1124 ! print fragment info
1125 WRITE (unit_nr, '(T2,A10,A13,A13,A13,A13,A13)') &
1126 "Fragment", "Basis Set", "Occupied", "Virtual", "Charge", "Deloc Neig" !,"Discarded Virt"
1127 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
1128 DO idomain = 1, almo_scf_env%ndomains
1129
1130 SELECT CASE (almo_scf_env%deloc_method)
1131 CASE (almo_deloc_none)
1132 neig_string = "NONE"
1133 CASE (almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf)
1134 neig_string = "ALL"
1135 CASE (almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf)
1136 WRITE (neig_string, '(I13)') nneighbors(idomain)
1137 CASE DEFAULT
1138 neig_string = "N/A"
1139 END SELECT
1140
1141 WRITE (unit_nr, '(T2,I10,I13,I13,I13,I13,A13)') &
1142 idomain, almo_scf_env%nbasis_of_domain(idomain), &
1143 sum(almo_scf_env%nocc_of_domain(idomain, :)), &
1144 sum(almo_scf_env%nvirt_of_domain(idomain, :)), &
1145 !SUM(almo_scf_env%nvirt_disc_of_domain(idomain,:)),&
1146 almo_scf_env%charge_of_domain(idomain), &
1147 adjustr(trim(neig_string))
1148
1149 END DO ! cycle over domains
1150
1151 SELECT CASE (almo_scf_env%deloc_method)
1152 CASE (almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf)
1153
1154 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
1155
1156 ! print fragment neighbors
1157 WRITE (unit_nr, '(T2,A78)') &
1158 "Neighbor lists (including self)"
1159 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
1160 DO idomain = 1, almo_scf_env%ndomains
1161
1162 IF (idomain .EQ. 1) THEN
1163 index1_prev = 1
1164 ELSE
1165 index1_prev = almo_scf_env%domain_map(1)%index1(idomain - 1)
1166 END IF
1167
1168 WRITE (unit_nr, '(T2,I10,":")') idomain
1169 WRITE (unit_nr, '(T12,11I6)') &
1170 almo_scf_env%domain_map(1)%pairs &
1171 (index1_prev:almo_scf_env%domain_map(1)%index1(idomain) - 1, 1) ! includes self
1172
1173 END DO ! cycle over domains
1174
1175 END SELECT
1176
1177 ELSE ! too big to print details for each fragment
1178
1179 WRITE (unit_nr, '(T2,A)') "The system is too big to print details for each fragment."
1180
1181 END IF ! how many fragments?
1182
1183 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
1184
1185 WRITE (unit_nr, '()')
1186
1187 DEALLOCATE (nneighbors)
1188
1189 END IF ! unit_nr > 0
1190
1191 CALL timestop(handle)
1192
1193 END SUBROUTINE almo_scf_print_job_info
1194
1195! **************************************************************************************************
1196!> \brief Initializes the ALMO SCF copy of the AO overlap matrix
1197!> and all necessary functions (sqrt, inverse...)
1198!> \param matrix_s ...
1199!> \param almo_scf_env ...
1200!> \par History
1201!> 2011.06 created [Rustam Z Khaliullin]
1202!> \author Rustam Z Khaliullin
1203! **************************************************************************************************
1204 SUBROUTINE almo_scf_init_ao_overlap(matrix_s, almo_scf_env)
1205 TYPE(dbcsr_type), INTENT(IN) :: matrix_s
1206 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1207
1208 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_init_ao_overlap'
1209
1210 INTEGER :: handle, unit_nr
1211 TYPE(cp_logger_type), POINTER :: logger
1212
1213 CALL timeset(routinen, handle)
1214
1215 ! get a useful output_unit
1216 logger => cp_get_default_logger()
1217 IF (logger%para_env%is_source()) THEN
1218 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1219 ELSE
1220 unit_nr = -1
1221 END IF
1222
1223 ! make almo copy of S
1224 ! also copy S to S_blk (i.e. to S with the domain structure imposed)
1225 IF (almo_scf_env%orthogonal_basis) THEN
1226 CALL dbcsr_set(almo_scf_env%matrix_s(1), 0.0_dp)
1227 CALL dbcsr_add_on_diag(almo_scf_env%matrix_s(1), 1.0_dp)
1228 CALL dbcsr_set(almo_scf_env%matrix_s_blk(1), 0.0_dp)
1229 CALL dbcsr_add_on_diag(almo_scf_env%matrix_s_blk(1), 1.0_dp)
1230 ELSE
1231 CALL matrix_qs_to_almo(matrix_s, almo_scf_env%matrix_s(1), &
1232 almo_scf_env%mat_distr_aos, .false.)
1233 CALL dbcsr_copy(almo_scf_env%matrix_s_blk(1), &
1234 almo_scf_env%matrix_s(1), keep_sparsity=.true.)
1235 END IF
1236
1237 CALL dbcsr_filter(almo_scf_env%matrix_s(1), almo_scf_env%eps_filter)
1238 CALL dbcsr_filter(almo_scf_env%matrix_s_blk(1), almo_scf_env%eps_filter)
1239
1240 IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_diag) THEN
1241 CALL matrix_sqrt_newton_schulz(almo_scf_env%matrix_s_blk_sqrt(1), &
1242 almo_scf_env%matrix_s_blk_sqrt_inv(1), &
1243 almo_scf_env%matrix_s_blk(1), &
1244 threshold=almo_scf_env%eps_filter, &
1245 order=almo_scf_env%order_lanczos, &
1246 !order=0, &
1247 eps_lanczos=almo_scf_env%eps_lanczos, &
1248 max_iter_lanczos=almo_scf_env%max_iter_lanczos)
1249 ELSE IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_dm_sign) THEN
1250 CALL invert_hotelling(almo_scf_env%matrix_s_blk_inv(1), &
1251 almo_scf_env%matrix_s_blk(1), &
1252 threshold=almo_scf_env%eps_filter, &
1253 filter_eps=almo_scf_env%eps_filter)
1254 END IF
1255
1256 CALL timestop(handle)
1257
1258 END SUBROUTINE almo_scf_init_ao_overlap
1259
1260! **************************************************************************************************
1261!> \brief Selects the subroutine for the optimization of block-daigonal ALMOs.
1262!> Keep it short and clean.
1263!> \param qs_env ...
1264!> \param almo_scf_env ...
1265!> \par History
1266!> 2011.11 created [Rustam Z Khaliullin]
1267!> \author Rustam Z Khaliullin
1268! **************************************************************************************************
1269 SUBROUTINE almo_scf_main(qs_env, almo_scf_env)
1270 TYPE(qs_environment_type), POINTER :: qs_env
1271 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1272
1273 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_main'
1274
1275 INTEGER :: handle, ispin, unit_nr
1276 TYPE(cp_logger_type), POINTER :: logger
1277
1278 CALL timeset(routinen, handle)
1279
1280 ! get a useful output_unit
1281 logger => cp_get_default_logger()
1282 IF (logger%para_env%is_source()) THEN
1283 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1284 ELSE
1285 unit_nr = -1
1286 END IF
1287
1288 SELECT CASE (almo_scf_env%almo_update_algorithm)
1289 CASE (almo_scf_pcg, almo_scf_trustr, almo_scf_skip)
1290
1291 SELECT CASE (almo_scf_env%almo_update_algorithm)
1292 CASE (almo_scf_pcg)
1293
1294 ! ALMO PCG optimizer as a special case of XALMO PCG
1295 CALL almo_scf_xalmo_pcg(qs_env=qs_env, &
1296 almo_scf_env=almo_scf_env, &
1297 optimizer=almo_scf_env%opt_block_diag_pcg, &
1298 quench_t=almo_scf_env%quench_t_blk, &
1299 matrix_t_in=almo_scf_env%matrix_t_blk, &
1300 matrix_t_out=almo_scf_env%matrix_t_blk, &
1301 assume_t0_q0x=.false., &
1302 perturbation_only=.false., &
1303 special_case=xalmo_case_block_diag)
1304
1305 CASE (almo_scf_trustr)
1306
1307 CALL almo_scf_xalmo_trustr(qs_env=qs_env, &
1308 almo_scf_env=almo_scf_env, &
1309 optimizer=almo_scf_env%opt_block_diag_trustr, &
1310 quench_t=almo_scf_env%quench_t_blk, &
1311 matrix_t_in=almo_scf_env%matrix_t_blk, &
1312 matrix_t_out=almo_scf_env%matrix_t_blk, &
1313 perturbation_only=.false., &
1314 special_case=xalmo_case_block_diag)
1315
1316 END SELECT
1317
1318 DO ispin = 1, almo_scf_env%nspins
1319 CALL orthogonalize_mos(ket=almo_scf_env%matrix_t_blk(ispin), &
1320 overlap=almo_scf_env%matrix_sigma_blk(ispin), &
1321 metric=almo_scf_env%matrix_s_blk(1), &
1322 retain_locality=.true., &
1323 only_normalize=.false., &
1324 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
1325 eps_filter=almo_scf_env%eps_filter, &
1326 order_lanczos=almo_scf_env%order_lanczos, &
1327 eps_lanczos=almo_scf_env%eps_lanczos, &
1328 max_iter_lanczos=almo_scf_env%max_iter_lanczos)
1329 END DO
1330
1331 CASE (almo_scf_diag)
1332
1333 ! mixing/DIIS optimizer
1334 CALL almo_scf_block_diagonal(qs_env, almo_scf_env, &
1335 almo_scf_env%opt_block_diag_diis)
1336
1337 END SELECT
1338
1339 ! we might need a copy of the converged KS and sigma_inv
1340 DO ispin = 1, almo_scf_env%nspins
1341 CALL dbcsr_copy(almo_scf_env%matrix_ks_0deloc(ispin), &
1342 almo_scf_env%matrix_ks(ispin))
1343 CALL dbcsr_copy(almo_scf_env%matrix_sigma_inv_0deloc(ispin), &
1344 almo_scf_env%matrix_sigma_inv(ispin))
1345 END DO
1346
1347 CALL timestop(handle)
1348
1349 END SUBROUTINE almo_scf_main
1350
1351! **************************************************************************************************
1352!> \brief selects various post scf routines
1353!> \param qs_env ...
1354!> \param almo_scf_env ...
1355!> \par History
1356!> 2011.06 created [Rustam Z Khaliullin]
1357!> \author Rustam Z Khaliullin
1358! **************************************************************************************************
1359 SUBROUTINE almo_scf_delocalization(qs_env, almo_scf_env)
1360
1361 TYPE(qs_environment_type), POINTER :: qs_env
1362 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1363
1364 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_delocalization'
1365
1366 INTEGER :: col, handle, hold, iblock_col, &
1367 iblock_row, ispin, mynode, &
1368 nblkcols_tot, nblkrows_tot, row, &
1369 unit_nr
1370 LOGICAL :: almo_experimental, tr
1371 REAL(kind=dp), DIMENSION(:, :), POINTER :: p_new_block
1372 TYPE(cp_logger_type), POINTER :: logger
1373 TYPE(dbcsr_distribution_type) :: dist
1374 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: no_quench
1375 TYPE(optimizer_options_type) :: arbitrary_optimizer
1376
1377 CALL timeset(routinen, handle)
1378
1379 ! get a useful output_unit
1380 logger => cp_get_default_logger()
1381 IF (logger%para_env%is_source()) THEN
1382 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1383 ELSE
1384 unit_nr = -1
1385 END IF
1386
1387 ! create a local optimizer that handles XALMO DIIS
1388 ! the options of this optimizer are arbitrary because
1389 ! XALMO DIIS SCF does not converge for yet unknown reasons and
1390 ! currently used in the code to get perturbative estimates only
1391 arbitrary_optimizer%optimizer_type = optimizer_diis
1392 arbitrary_optimizer%max_iter = 3
1393 arbitrary_optimizer%eps_error = 1.0e-6_dp
1394 arbitrary_optimizer%ndiis = 2
1395
1396 SELECT CASE (almo_scf_env%deloc_method)
1397 CASE (almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf)
1398
1399 ! RZK-warning hack into the quenched routine:
1400 ! create a quench matrix with all-all-all blocks 1.0
1401 ! it is a waste of memory but since matrices are distributed
1402 ! we can tolerate it for now
1403 ALLOCATE (no_quench(almo_scf_env%nspins))
1404 CALL dbcsr_create(no_quench(1), &
1405 template=almo_scf_env%matrix_t(1), &
1406 matrix_type=dbcsr_type_no_symmetry)
1407 CALL dbcsr_get_info(no_quench(1), distribution=dist)
1408 CALL dbcsr_distribution_get(dist, mynode=mynode)
1409 CALL dbcsr_work_create(no_quench(1), &
1410 work_mutable=.true.)
1411 nblkrows_tot = dbcsr_nblkrows_total(no_quench(1))
1412 nblkcols_tot = dbcsr_nblkcols_total(no_quench(1))
1413 ! RZK-warning: is it a quadratic-scaling routine?
1414 ! As a matter of fact it is! But this block treats
1415 ! fully delocalized MOs. So it is unavoidable.
1416 ! C'est la vie
1417 DO row = 1, nblkrows_tot
1418 DO col = 1, nblkcols_tot
1419 tr = .false.
1420 iblock_row = row
1421 iblock_col = col
1422 CALL dbcsr_get_stored_coordinates(no_quench(1), &
1423 iblock_row, iblock_col, hold)
1424 IF (hold .EQ. mynode) THEN
1425 NULLIFY (p_new_block)
1426 CALL dbcsr_reserve_block2d(no_quench(1), &
1427 iblock_row, iblock_col, p_new_block)
1428 cpassert(ASSOCIATED(p_new_block))
1429 p_new_block(:, :) = 1.0_dp
1430 END IF
1431 END DO
1432 END DO
1433 CALL dbcsr_finalize(no_quench(1))
1434 IF (almo_scf_env%nspins .GT. 1) THEN
1435 DO ispin = 2, almo_scf_env%nspins
1436 CALL dbcsr_create(no_quench(ispin), &
1437 template=almo_scf_env%matrix_t(1), &
1438 matrix_type=dbcsr_type_no_symmetry)
1439 CALL dbcsr_copy(no_quench(ispin), no_quench(1))
1440 END DO
1441 END IF
1442
1443 END SELECT
1444
1445 SELECT CASE (almo_scf_env%deloc_method)
1446 CASE (almo_deloc_none, almo_deloc_scf)
1447
1448 DO ispin = 1, almo_scf_env%nspins
1449 CALL dbcsr_copy(almo_scf_env%matrix_t(ispin), &
1450 almo_scf_env%matrix_t_blk(ispin))
1451 END DO
1452
1453 CASE (almo_deloc_x, almo_deloc_xk, almo_deloc_x_then_scf)
1454
1455 !!!! RZK-warning a whole class of delocalization methods
1456 !!!! are commented out at the moment because some of their
1457 !!!! routines have not been thoroughly tested.
1458
1459 !!!! if we have virtuals pre-optimize and truncate them
1460 !!!IF (almo_scf_env%need_virtuals) THEN
1461 !!! SELECT CASE (almo_scf_env%deloc_truncate_virt)
1462 !!! CASE (virt_full)
1463 !!! ! simply copy virtual orbitals from matrix_v_full_blk to matrix_v_blk
1464 !!! DO ispin=1,almo_scf_env%nspins
1465 !!! CALL dbcsr_copy(almo_scf_env%matrix_v_blk(ispin),&
1466 !!! almo_scf_env%matrix_v_full_blk(ispin))
1467 !!! ENDDO
1468 !!! CASE (virt_number,virt_occ_size)
1469 !!! CALL split_v_blk(almo_scf_env)
1470 !!! !CALL truncate_subspace_v_blk(qs_env,almo_scf_env)
1471 !!! CASE DEFAULT
1472 !!! CPErrorMessage(cp_failure_level,routineP,"illegal method for virtual space truncation")
1473 !!! CPPrecondition(.FALSE.,cp_failure_level,routineP,failure)
1474 !!! END SELECT
1475 !!!ENDIF
1476 !!!CALL harris_foulkes_correction(qs_env,almo_scf_env)
1477
1478 IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_pcg) THEN
1479
1480 CALL almo_scf_xalmo_pcg(qs_env=qs_env, &
1481 almo_scf_env=almo_scf_env, &
1482 optimizer=almo_scf_env%opt_xalmo_pcg, &
1483 quench_t=no_quench, &
1484 matrix_t_in=almo_scf_env%matrix_t_blk, &
1485 matrix_t_out=almo_scf_env%matrix_t, &
1486 assume_t0_q0x=(almo_scf_env%xalmo_trial_wf .EQ. xalmo_trial_r0_out), &
1487 perturbation_only=.true., &
1488 special_case=xalmo_case_fully_deloc)
1489
1490 ELSE IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_trustr) THEN
1491
1492 CALL almo_scf_xalmo_trustr(qs_env=qs_env, &
1493 almo_scf_env=almo_scf_env, &
1494 optimizer=almo_scf_env%opt_xalmo_trustr, &
1495 quench_t=no_quench, &
1496 matrix_t_in=almo_scf_env%matrix_t_blk, &
1497 matrix_t_out=almo_scf_env%matrix_t, &
1498 perturbation_only=.true., &
1499 special_case=xalmo_case_fully_deloc)
1500
1501 ELSE
1502
1503 cpabort("Other algorithms do not exist")
1504
1505 END IF
1506
1507 CASE (almo_deloc_xalmo_1diag)
1508
1509 IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_diag) THEN
1510
1511 almo_scf_env%perturbative_delocalization = .true.
1512 DO ispin = 1, almo_scf_env%nspins
1513 CALL dbcsr_copy(almo_scf_env%matrix_t(ispin), &
1514 almo_scf_env%matrix_t_blk(ispin))
1515 END DO
1516 CALL almo_scf_xalmo_eigensolver(qs_env, almo_scf_env, &
1517 arbitrary_optimizer)
1518
1519 ELSE
1520
1521 cpabort("Other algorithms do not exist")
1522
1523 END IF
1524
1525 CASE (almo_deloc_xalmo_x)
1526
1527 IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_pcg) THEN
1528
1529 CALL almo_scf_xalmo_pcg(qs_env=qs_env, &
1530 almo_scf_env=almo_scf_env, &
1531 optimizer=almo_scf_env%opt_xalmo_pcg, &
1532 quench_t=almo_scf_env%quench_t, &
1533 matrix_t_in=almo_scf_env%matrix_t_blk, &
1534 matrix_t_out=almo_scf_env%matrix_t, &
1535 assume_t0_q0x=(almo_scf_env%xalmo_trial_wf .EQ. xalmo_trial_r0_out), &
1536 perturbation_only=.true., &
1537 special_case=xalmo_case_normal)
1538
1539 ELSE IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_trustr) THEN
1540
1541 CALL almo_scf_xalmo_trustr(qs_env=qs_env, &
1542 almo_scf_env=almo_scf_env, &
1543 optimizer=almo_scf_env%opt_xalmo_trustr, &
1544 quench_t=almo_scf_env%quench_t, &
1545 matrix_t_in=almo_scf_env%matrix_t_blk, &
1546 matrix_t_out=almo_scf_env%matrix_t, &
1547 perturbation_only=.true., &
1548 special_case=xalmo_case_normal)
1549
1550 ELSE
1551
1552 cpabort("Other algorithms do not exist")
1553
1554 END IF
1555
1556 CASE (almo_deloc_xalmo_scf)
1557
1558 IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_diag) THEN
1559
1560 cpabort("Should not be here: convergence will fail!")
1561
1562 almo_scf_env%perturbative_delocalization = .false.
1563 DO ispin = 1, almo_scf_env%nspins
1564 CALL dbcsr_copy(almo_scf_env%matrix_t(ispin), &
1565 almo_scf_env%matrix_t_blk(ispin))
1566 END DO
1567 CALL almo_scf_xalmo_eigensolver(qs_env, almo_scf_env, &
1568 arbitrary_optimizer)
1569
1570 ELSE IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_pcg) THEN
1571
1572 CALL almo_scf_xalmo_pcg(qs_env=qs_env, &
1573 almo_scf_env=almo_scf_env, &
1574 optimizer=almo_scf_env%opt_xalmo_pcg, &
1575 quench_t=almo_scf_env%quench_t, &
1576 matrix_t_in=almo_scf_env%matrix_t_blk, &
1577 matrix_t_out=almo_scf_env%matrix_t, &
1578 assume_t0_q0x=(almo_scf_env%xalmo_trial_wf .EQ. xalmo_trial_r0_out), &
1579 perturbation_only=.false., &
1580 special_case=xalmo_case_normal)
1581
1582 ! RZK-warning THIS IS A HACK TO GET ORBITAL ENERGIES
1583 almo_experimental = .false.
1584 IF (almo_experimental) THEN
1585 almo_scf_env%perturbative_delocalization = .true.
1586 !DO ispin=1,almo_scf_env%nspins
1587 ! CALL dbcsr_copy(almo_scf_env%matrix_t(ispin),&
1588 ! almo_scf_env%matrix_t_blk(ispin))
1589 !ENDDO
1590 CALL almo_scf_xalmo_eigensolver(qs_env, almo_scf_env, &
1591 arbitrary_optimizer)
1592 END IF ! experimental
1593
1594 ELSE IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_trustr) THEN
1595
1596 CALL almo_scf_xalmo_trustr(qs_env=qs_env, &
1597 almo_scf_env=almo_scf_env, &
1598 optimizer=almo_scf_env%opt_xalmo_trustr, &
1599 quench_t=almo_scf_env%quench_t, &
1600 matrix_t_in=almo_scf_env%matrix_t_blk, &
1601 matrix_t_out=almo_scf_env%matrix_t, &
1602 perturbation_only=.false., &
1603 special_case=xalmo_case_normal)
1604
1605 ELSE
1606
1607 cpabort("Other algorithms do not exist")
1608
1609 END IF
1610
1611 CASE DEFAULT
1612
1613 cpabort("Illegal delocalization method")
1614
1615 END SELECT
1616
1617 SELECT CASE (almo_scf_env%deloc_method)
1618 CASE (almo_deloc_scf, almo_deloc_x_then_scf)
1619
1620 IF (almo_scf_env%deloc_truncate_virt .NE. virt_full) THEN
1621 cpabort("full scf is NYI for truncated virtual space")
1622 END IF
1623
1624 IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_pcg) THEN
1625
1626 CALL almo_scf_xalmo_pcg(qs_env=qs_env, &
1627 almo_scf_env=almo_scf_env, &
1628 optimizer=almo_scf_env%opt_xalmo_pcg, &
1629 quench_t=no_quench, &
1630 matrix_t_in=almo_scf_env%matrix_t, &
1631 matrix_t_out=almo_scf_env%matrix_t, &
1632 assume_t0_q0x=.false., &
1633 perturbation_only=.false., &
1634 special_case=xalmo_case_fully_deloc)
1635
1636 ELSE IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_trustr) THEN
1637
1638 CALL almo_scf_xalmo_trustr(qs_env=qs_env, &
1639 almo_scf_env=almo_scf_env, &
1640 optimizer=almo_scf_env%opt_xalmo_trustr, &
1641 quench_t=no_quench, &
1642 matrix_t_in=almo_scf_env%matrix_t, &
1643 matrix_t_out=almo_scf_env%matrix_t, &
1644 perturbation_only=.false., &
1645 special_case=xalmo_case_fully_deloc)
1646
1647 ELSE
1648
1649 cpabort("Other algorithms do not exist")
1650
1651 END IF
1652
1653 END SELECT
1654
1655 ! clean up
1656 SELECT CASE (almo_scf_env%deloc_method)
1657 CASE (almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf)
1658 DO ispin = 1, almo_scf_env%nspins
1659 CALL dbcsr_release(no_quench(ispin))
1660 END DO
1661 DEALLOCATE (no_quench)
1662 END SELECT
1663
1664 CALL timestop(handle)
1665
1666 END SUBROUTINE almo_scf_delocalization
1667
1668! **************************************************************************************************
1669!> \brief orbital localization
1670!> \param qs_env ...
1671!> \param almo_scf_env ...
1672!> \par History
1673!> 2018.09 created [Ziling Luo]
1674!> \author Ziling Luo
1675! **************************************************************************************************
1676 SUBROUTINE construct_nlmos(qs_env, almo_scf_env)
1677
1678 TYPE(qs_environment_type), POINTER :: qs_env
1679 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1680
1681 INTEGER :: ispin
1682
1683 IF (almo_scf_env%construct_nlmos) THEN
1684
1685 DO ispin = 1, almo_scf_env%nspins
1686
1687 CALL orthogonalize_mos(ket=almo_scf_env%matrix_t(ispin), &
1688 overlap=almo_scf_env%matrix_sigma(ispin), &
1689 metric=almo_scf_env%matrix_s(1), &
1690 retain_locality=.false., &
1691 only_normalize=.false., &
1692 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
1693 eps_filter=almo_scf_env%eps_filter, &
1694 order_lanczos=almo_scf_env%order_lanczos, &
1695 eps_lanczos=almo_scf_env%eps_lanczos, &
1696 max_iter_lanczos=almo_scf_env%max_iter_lanczos)
1697 END DO
1698
1699 CALL construct_nlmos_wrapper(qs_env, almo_scf_env, virtuals=.false.)
1700
1701 IF (almo_scf_env%opt_nlmo_pcg%opt_penalty%virtual_nlmos) THEN
1702 CALL construct_virtuals(almo_scf_env)
1703 CALL construct_nlmos_wrapper(qs_env, almo_scf_env, virtuals=.true.)
1704 END IF
1705
1706 IF (almo_scf_env%opt_nlmo_pcg%opt_penalty%compactification_filter_start .GT. 0.0_dp) THEN
1707 CALL nlmo_compactification(qs_env, almo_scf_env, almo_scf_env%matrix_t)
1708 END IF
1709
1710 END IF
1711
1712 END SUBROUTINE construct_nlmos
1713
1714! **************************************************************************************************
1715!> \brief Calls NLMO optimization
1716!> \param qs_env ...
1717!> \param almo_scf_env ...
1718!> \param virtuals ...
1719!> \par History
1720!> 2019.10 created [Ziling Luo]
1721!> \author Ziling Luo
1722! **************************************************************************************************
1723 SUBROUTINE construct_nlmos_wrapper(qs_env, almo_scf_env, virtuals)
1724
1725 TYPE(qs_environment_type), POINTER :: qs_env
1726 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1727 LOGICAL, INTENT(IN) :: virtuals
1728
1729 REAL(kind=dp) :: det_diff, prev_determinant
1730
1731 almo_scf_env%overlap_determinant = 1.0
1732 ! KEEP: initial_vol_coeff = almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength
1733 almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength = &
1734 -1.0_dp*almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength !NEW1
1735
1736 ! loop over the strength of the orthogonalization penalty
1737 prev_determinant = 10.0_dp
1738 DO WHILE (almo_scf_env%overlap_determinant .GT. almo_scf_env%opt_nlmo_pcg%opt_penalty%final_determinant)
1739
1740 IF (.NOT. virtuals) THEN
1741 CALL almo_scf_construct_nlmos(qs_env=qs_env, &
1742 optimizer=almo_scf_env%opt_nlmo_pcg, &
1743 matrix_s=almo_scf_env%matrix_s(1), &
1744 matrix_mo_in=almo_scf_env%matrix_t, &
1745 matrix_mo_out=almo_scf_env%matrix_t, &
1746 template_matrix_sigma=almo_scf_env%matrix_sigma_inv, &
1747 overlap_determinant=almo_scf_env%overlap_determinant, &
1748 mat_distr_aos=almo_scf_env%mat_distr_aos, &
1749 virtuals=virtuals, &
1750 eps_filter=almo_scf_env%eps_filter)
1751 ELSE
1752 CALL almo_scf_construct_nlmos(qs_env=qs_env, &
1753 optimizer=almo_scf_env%opt_nlmo_pcg, &
1754 matrix_s=almo_scf_env%matrix_s(1), &
1755 matrix_mo_in=almo_scf_env%matrix_v, &
1756 matrix_mo_out=almo_scf_env%matrix_v, &
1757 template_matrix_sigma=almo_scf_env%matrix_sigma_vv, &
1758 overlap_determinant=almo_scf_env%overlap_determinant, &
1759 mat_distr_aos=almo_scf_env%mat_distr_aos, &
1760 virtuals=virtuals, &
1761 eps_filter=almo_scf_env%eps_filter)
1762
1763 END IF
1764
1765 det_diff = prev_determinant - almo_scf_env%overlap_determinant
1766 almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength = &
1767 almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength/ &
1768 abs(almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength_dec_factor)
1769
1770 IF (det_diff < almo_scf_env%opt_nlmo_pcg%opt_penalty%determinant_tolerance) THEN
1771 EXIT
1772 END IF
1773 prev_determinant = almo_scf_env%overlap_determinant
1774
1775 END DO
1776
1777 END SUBROUTINE construct_nlmos_wrapper
1778
1779! **************************************************************************************************
1780!> \brief Construct virtual orbitals
1781!> \param almo_scf_env ...
1782!> \par History
1783!> 2019.10 created [Ziling Luo]
1784!> \author Ziling Luo
1785! **************************************************************************************************
1786 SUBROUTINE construct_virtuals(almo_scf_env)
1787
1788 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1789
1790 INTEGER :: ispin, n
1791 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
1792 TYPE(dbcsr_type) :: tempnv1, tempvocc1, tempvocc2, tempvv1, &
1793 tempvv2
1794
1795 DO ispin = 1, almo_scf_env%nspins
1796
1797 CALL dbcsr_create(tempnv1, &
1798 template=almo_scf_env%matrix_v(ispin), &
1799 matrix_type=dbcsr_type_no_symmetry)
1800 CALL dbcsr_create(tempvocc1, &
1801 template=almo_scf_env%matrix_vo(ispin), &
1802 matrix_type=dbcsr_type_no_symmetry)
1803 CALL dbcsr_create(tempvocc2, &
1804 template=almo_scf_env%matrix_vo(ispin), &
1805 matrix_type=dbcsr_type_no_symmetry)
1806 CALL dbcsr_create(tempvv1, &
1807 template=almo_scf_env%matrix_sigma_vv(ispin), &
1808 matrix_type=dbcsr_type_no_symmetry)
1809 CALL dbcsr_create(tempvv2, &
1810 template=almo_scf_env%matrix_sigma_vv(ispin), &
1811 matrix_type=dbcsr_type_no_symmetry)
1812
1813 ! Generate random virtual matrix
1814 CALL dbcsr_init_random(almo_scf_env%matrix_v(ispin), &
1815 keep_sparsity=.false.)
1816
1817 ! Project the orbital subspace out
1818 CALL dbcsr_multiply("N", "N", 1.0_dp, &
1819 almo_scf_env%matrix_s(1), &
1820 almo_scf_env%matrix_v(ispin), &
1821 0.0_dp, tempnv1, &
1822 filter_eps=almo_scf_env%eps_filter)
1823
1824 CALL dbcsr_multiply("T", "N", 1.0_dp, &
1825 tempnv1, &
1826 almo_scf_env%matrix_t(ispin), &
1827 0.0_dp, tempvocc1, &
1828 filter_eps=almo_scf_env%eps_filter)
1829
1830 CALL dbcsr_multiply("N", "N", 1.0_dp, &
1831 tempvocc1, &
1832 almo_scf_env%matrix_sigma_inv(ispin), &
1833 0.0_dp, tempvocc2, &
1834 filter_eps=almo_scf_env%eps_filter)
1835
1836 CALL dbcsr_multiply("N", "T", 1.0_dp, &
1837 almo_scf_env%matrix_t(ispin), &
1838 tempvocc2, &
1839 0.0_dp, tempnv1, &
1840 filter_eps=almo_scf_env%eps_filter)
1841
1842 CALL dbcsr_add(almo_scf_env%matrix_v(ispin), tempnv1, 1.0_dp, -1.0_dp)
1843
1844 ! compute VxV overlap
1845 CALL dbcsr_multiply("N", "N", 1.0_dp, &
1846 almo_scf_env%matrix_s(1), &
1847 almo_scf_env%matrix_v(ispin), &
1848 0.0_dp, tempnv1, &
1849 filter_eps=almo_scf_env%eps_filter)
1850
1851 CALL dbcsr_multiply("T", "N", 1.0_dp, &
1852 almo_scf_env%matrix_v(ispin), &
1853 tempnv1, &
1854 0.0_dp, tempvv1, &
1855 filter_eps=almo_scf_env%eps_filter)
1856
1857 CALL orthogonalize_mos(ket=almo_scf_env%matrix_v(ispin), &
1858 overlap=tempvv1, &
1859 metric=almo_scf_env%matrix_s(1), &
1860 retain_locality=.false., &
1861 only_normalize=.false., &
1862 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
1863 eps_filter=almo_scf_env%eps_filter, &
1864 order_lanczos=almo_scf_env%order_lanczos, &
1865 eps_lanczos=almo_scf_env%eps_lanczos, &
1866 max_iter_lanczos=almo_scf_env%max_iter_lanczos)
1867
1868 ! compute VxV block of the KS matrix
1869 CALL dbcsr_multiply("N", "N", 1.0_dp, &
1870 almo_scf_env%matrix_ks(ispin), &
1871 almo_scf_env%matrix_v(ispin), &
1872 0.0_dp, tempnv1, &
1873 filter_eps=almo_scf_env%eps_filter)
1874
1875 CALL dbcsr_multiply("T", "N", 1.0_dp, &
1876 almo_scf_env%matrix_v(ispin), &
1877 tempnv1, &
1878 0.0_dp, tempvv1, &
1879 filter_eps=almo_scf_env%eps_filter)
1880
1881 CALL dbcsr_get_info(tempvv1, nfullrows_total=n)
1882 ALLOCATE (eigenvalues(n))
1883 CALL cp_dbcsr_syevd(tempvv1, tempvv2, &
1884 eigenvalues, &
1885 para_env=almo_scf_env%para_env, &
1886 blacs_env=almo_scf_env%blacs_env)
1887 DEALLOCATE (eigenvalues)
1888
1889 CALL dbcsr_multiply("N", "N", 1.0_dp, &
1890 almo_scf_env%matrix_v(ispin), &
1891 tempvv2, &
1892 0.0_dp, tempnv1, &
1893 filter_eps=almo_scf_env%eps_filter)
1894
1895 CALL dbcsr_copy(almo_scf_env%matrix_v(ispin), tempnv1)
1896
1897 CALL dbcsr_release(tempnv1)
1898 CALL dbcsr_release(tempvocc1)
1899 CALL dbcsr_release(tempvocc2)
1900 CALL dbcsr_release(tempvv1)
1901 CALL dbcsr_release(tempvv2)
1902
1903 END DO
1904
1905 END SUBROUTINE construct_virtuals
1906
1907! **************************************************************************************************
1908!> \brief Compactify (set small blocks to zero) orbitals
1909!> \param qs_env ...
1910!> \param almo_scf_env ...
1911!> \param matrix ...
1912!> \par History
1913!> 2019.10 created [Ziling Luo]
1914!> \author Ziling Luo
1915! **************************************************************************************************
1916 SUBROUTINE nlmo_compactification(qs_env, almo_scf_env, matrix)
1917
1918 TYPE(qs_environment_type), POINTER :: qs_env
1919 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1920 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:), &
1921 INTENT(IN) :: matrix
1922
1923 INTEGER :: iblock_col, iblock_col_size, iblock_row, iblock_row_size, icol, irow, ispin, &
1924 ncols, nrows, nspins, para_group_handle, unit_nr
1925 LOGICAL :: element_by_element
1926 REAL(kind=dp) :: energy, eps_local, eps_start, &
1927 max_element, spin_factor
1928 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: occ, retained
1929 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_p
1930 TYPE(cp_logger_type), POINTER :: logger
1931 TYPE(dbcsr_iterator_type) :: iter
1932 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_p_tmp, matrix_t_tmp
1933 TYPE(mp_comm_type) :: para_group
1934
1935 ! define the output_unit
1936 logger => cp_get_default_logger()
1937 IF (logger%para_env%is_source()) THEN
1938 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1939 ELSE
1940 unit_nr = -1
1941 END IF
1942
1943 nspins = SIZE(matrix)
1944 element_by_element = .false.
1945
1946 IF (nspins .EQ. 1) THEN
1947 spin_factor = 2.0_dp
1948 ELSE
1949 spin_factor = 1.0_dp
1950 END IF
1951
1952 ALLOCATE (matrix_t_tmp(nspins))
1953 ALLOCATE (matrix_p_tmp(nspins))
1954 ALLOCATE (retained(nspins))
1955 ALLOCATE (occ(2))
1956
1957 DO ispin = 1, nspins
1958
1959 ! init temporary storage
1960 CALL dbcsr_create(matrix_t_tmp(ispin), &
1961 template=matrix(ispin), &
1962 matrix_type=dbcsr_type_no_symmetry)
1963 CALL dbcsr_copy(matrix_t_tmp(ispin), matrix(ispin))
1964
1965 CALL dbcsr_create(matrix_p_tmp(ispin), &
1966 template=almo_scf_env%matrix_p(ispin), &
1967 matrix_type=dbcsr_type_no_symmetry)
1968 CALL dbcsr_copy(matrix_p_tmp(ispin), almo_scf_env%matrix_p(ispin))
1969
1970 END DO
1971
1972 IF (unit_nr > 0) THEN
1973 WRITE (unit_nr, *)
1974 WRITE (unit_nr, '(T2,A)') &
1975 "Energy dependence on the (block-by-block) filtering of the NLMO coefficients"
1976 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A13,A20,A20,A25)') &
1977 "EPS filter", "Occupation Alpha", "Occupation Beta", "Energy"
1978 END IF
1979
1980 eps_start = almo_scf_env%opt_nlmo_pcg%opt_penalty%compactification_filter_start
1981 eps_local = max(eps_start, 10e-14_dp)
1982
1983 DO
1984
1985 IF (eps_local > 0.11_dp) EXIT
1986
1987 DO ispin = 1, nspins
1988
1989 retained(ispin) = 0
1990 CALL dbcsr_work_create(matrix_t_tmp(ispin), work_mutable=.true.)
1991 CALL dbcsr_iterator_start(iter, matrix_t_tmp(ispin))
1992 DO WHILE (dbcsr_iterator_blocks_left(iter))
1993 CALL dbcsr_iterator_next_block(iter, iblock_row, iblock_col, data_p, &
1994 row_size=iblock_row_size, col_size=iblock_col_size)
1995 DO icol = 1, iblock_col_size
1996
1997 IF (element_by_element) THEN
1998
1999 DO irow = 1, iblock_row_size
2000 IF (abs(data_p(irow, icol)) .LT. eps_local) THEN
2001 data_p(irow, icol) = 0.0_dp
2002 ELSE
2003 retained(ispin) = retained(ispin) + 1
2004 END IF
2005 END DO
2006
2007 ELSE ! rows are blocked
2008
2009 max_element = 0.0_dp
2010 DO irow = 1, iblock_row_size
2011 IF (abs(data_p(irow, icol)) .GT. max_element) THEN
2012 max_element = abs(data_p(irow, icol))
2013 END IF
2014 END DO
2015 IF (max_element .LT. eps_local) THEN
2016 DO irow = 1, iblock_row_size
2017 data_p(irow, icol) = 0.0_dp
2018 END DO
2019 ELSE
2020 retained(ispin) = retained(ispin) + iblock_row_size
2021 END IF
2022
2023 END IF ! block rows?
2024 END DO ! icol
2025
2026 END DO ! iterator
2027 CALL dbcsr_iterator_stop(iter)
2028 CALL dbcsr_finalize(matrix_t_tmp(ispin))
2029 CALL dbcsr_filter(matrix_t_tmp(ispin), eps_local)
2030
2031 CALL dbcsr_get_info(matrix_t_tmp(ispin), group=para_group_handle, &
2032 nfullrows_total=nrows, &
2033 nfullcols_total=ncols)
2034 CALL para_group%set_handle(para_group_handle)
2035 CALL para_group%sum(retained(ispin))
2036
2037 !devide by the total no. elements
2038 occ(ispin) = retained(ispin)/nrows/ncols
2039
2040 ! compute the global projectors (for the density matrix)
2041 CALL almo_scf_t_to_proj( &
2042 t=matrix_t_tmp(ispin), &
2043 p=matrix_p_tmp(ispin), &
2044 eps_filter=almo_scf_env%eps_filter, &
2045 orthog_orbs=.false., &
2046 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
2047 s=almo_scf_env%matrix_s(1), &
2048 sigma=almo_scf_env%matrix_sigma(ispin), &
2049 sigma_inv=almo_scf_env%matrix_sigma_inv(ispin), &
2050 use_guess=.false., &
2051 algorithm=almo_scf_env%sigma_inv_algorithm, &
2052 inv_eps_factor=almo_scf_env%matrix_iter_eps_error_factor, &
2053 inverse_accelerator=almo_scf_env%order_lanczos, &
2054 eps_lanczos=almo_scf_env%eps_lanczos, &
2055 max_iter_lanczos=almo_scf_env%max_iter_lanczos, &
2056 para_env=almo_scf_env%para_env, &
2057 blacs_env=almo_scf_env%blacs_env)
2058
2059 ! compute dm from the projector(s)
2060 CALL dbcsr_scale(matrix_p_tmp(ispin), spin_factor)
2061
2062 END DO
2063
2064 ! the KS matrix is updated outside the spin loop
2065 CALL almo_dm_to_almo_ks(qs_env, &
2066 matrix_p_tmp, &
2067 almo_scf_env%matrix_ks, &
2068 energy, &
2069 almo_scf_env%eps_filter, &
2070 almo_scf_env%mat_distr_aos)
2071
2072 IF (nspins .LT. 2) occ(2) = occ(1)
2073 IF (unit_nr > 0) WRITE (unit_nr, '(T2,E13.3,F20.10,F20.10,F25.15)') &
2074 eps_local, occ(1), occ(2), energy
2075
2076 eps_local = 2.0_dp*eps_local
2077
2078 END DO
2079
2080 DO ispin = 1, nspins
2081
2082 CALL dbcsr_release(matrix_t_tmp(ispin))
2083 CALL dbcsr_release(matrix_p_tmp(ispin))
2084
2085 END DO
2086
2087 DEALLOCATE (matrix_t_tmp)
2088 DEALLOCATE (matrix_p_tmp)
2089 DEALLOCATE (occ)
2090 DEALLOCATE (retained)
2091
2092 END SUBROUTINE nlmo_compactification
2093
2094! *****************************************************************************
2095!> \brief after SCF we have the final density and KS matrices compute various
2096!> post-scf quantities
2097!> \param qs_env ...
2098!> \param almo_scf_env ...
2099!> \par History
2100!> 2015.03 created [Rustam Z. Khaliullin]
2101!> \author Rustam Z. Khaliullin
2102! **************************************************************************************************
2103 SUBROUTINE almo_scf_post(qs_env, almo_scf_env)
2104 TYPE(qs_environment_type), POINTER :: qs_env
2105 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
2106
2107 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_post'
2108
2109 INTEGER :: handle, ispin
2110 TYPE(cp_fm_type), POINTER :: mo_coeff
2111 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_w
2112 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_t_processed
2113 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
2114 TYPE(qs_scf_env_type), POINTER :: scf_env
2115
2116 CALL timeset(routinen, handle)
2117
2118 ! store matrices to speed up the next scf run
2119 CALL almo_scf_store_extrapolation_data(almo_scf_env)
2120
2121 ! orthogonalize orbitals before returning them to QS
2122 ALLOCATE (matrix_t_processed(almo_scf_env%nspins))
2123 !ALLOCATE (matrix_v_processed(almo_scf_env%nspins))
2124
2125 DO ispin = 1, almo_scf_env%nspins
2126
2127 CALL dbcsr_create(matrix_t_processed(ispin), &
2128 template=almo_scf_env%matrix_t(ispin), &
2129 matrix_type=dbcsr_type_no_symmetry)
2130
2131 CALL dbcsr_copy(matrix_t_processed(ispin), &
2132 almo_scf_env%matrix_t(ispin))
2133
2134 !CALL dbcsr_create(matrix_v_processed(ispin), &
2135 ! template=almo_scf_env%matrix_v(ispin), &
2136 ! matrix_type=dbcsr_type_no_symmetry)
2137
2138 !CALL dbcsr_copy(matrix_v_processed(ispin), &
2139 ! almo_scf_env%matrix_v(ispin))
2140
2141 IF (almo_scf_env%return_orthogonalized_mos) THEN
2142
2143 CALL orthogonalize_mos(ket=matrix_t_processed(ispin), &
2144 overlap=almo_scf_env%matrix_sigma(ispin), &
2145 metric=almo_scf_env%matrix_s(1), &
2146 retain_locality=.false., &
2147 only_normalize=.false., &
2148 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
2149 eps_filter=almo_scf_env%eps_filter, &
2150 order_lanczos=almo_scf_env%order_lanczos, &
2151 eps_lanczos=almo_scf_env%eps_lanczos, &
2152 max_iter_lanczos=almo_scf_env%max_iter_lanczos, &
2153 smear=almo_scf_env%smear)
2154 END IF
2155
2156 END DO
2157
2158 !! RS-WARNING: If smearing ALMO is requested, rescaled fully-occupied orbitals are returned to QS
2159 !! RS-WARNING: Beware that QS will not be informed about electronic entropy.
2160 !! If you want a quick and dirty transfer to QS energy, uncomment the following hack:
2161 !! IF (almo_scf_env%smear) THEN
2162 !! qs_env%energy%kTS = 0.0_dp
2163 !! DO ispin = 1, almo_scf_env%nspins
2164 !! qs_env%energy%kTS = qs_env%energy%kTS + almo_scf_env%kTS(ispin)
2165 !! END DO
2166 !! END IF
2167
2168 ! return orbitals to QS
2169 NULLIFY (mos, mo_coeff, scf_env)
2170
2171 CALL get_qs_env(qs_env, mos=mos, scf_env=scf_env)
2172
2173 DO ispin = 1, almo_scf_env%nspins
2174 ! Currently only fm version of mo_set is usable.
2175 ! First transform the matrix_t to fm version
2176 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
2177 CALL copy_dbcsr_to_fm(matrix_t_processed(ispin), mo_coeff)
2178 CALL dbcsr_release(matrix_t_processed(ispin))
2179 END DO
2180 DO ispin = 1, almo_scf_env%nspins
2181 CALL dbcsr_release(matrix_t_processed(ispin))
2182 END DO
2183 DEALLOCATE (matrix_t_processed)
2184
2185 ! calculate post scf properties
2186 ! CALL almo_post_scf_compute_properties(qs_env, almo_scf_env)
2187 CALL almo_post_scf_compute_properties(qs_env)
2188
2189 ! compute the W matrix if associated
2190 IF (almo_scf_env%calc_forces) THEN
2191 CALL get_qs_env(qs_env, matrix_w=matrix_w)
2192 IF (ASSOCIATED(matrix_w)) THEN
2193 CALL calculate_w_matrix_almo(matrix_w, almo_scf_env)
2194 ELSE
2195 cpabort("Matrix W is needed but not associated")
2196 END IF
2197 END IF
2198
2199 CALL timestop(handle)
2200
2201 END SUBROUTINE almo_scf_post
2202
2203! **************************************************************************************************
2204!> \brief create various matrices
2205!> \param almo_scf_env ...
2206!> \param matrix_s0 ...
2207!> \par History
2208!> 2011.07 created [Rustam Z Khaliullin]
2209!> \author Rustam Z Khaliullin
2210! **************************************************************************************************
2211 SUBROUTINE almo_scf_env_create_matrices(almo_scf_env, matrix_s0)
2212
2213 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
2214 TYPE(dbcsr_type), INTENT(IN) :: matrix_s0
2215
2216 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_env_create_matrices'
2217
2218 INTEGER :: handle, ispin, nspins
2219
2220 CALL timeset(routinen, handle)
2221
2222 nspins = almo_scf_env%nspins
2223
2224 ! AO overlap matrix and its various functions
2225 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_s(1), &
2226 matrix_qs=matrix_s0, &
2227 almo_scf_env=almo_scf_env, &
2228 name_new="S", &
2229 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2230 symmetry_new=dbcsr_type_symmetric, &
2231 spin_key=0, &
2232 init_domains=.false.)
2233 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_s_blk(1), &
2234 matrix_qs=matrix_s0, &
2235 almo_scf_env=almo_scf_env, &
2236 name_new="S_BLK", &
2237 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2238 symmetry_new=dbcsr_type_symmetric, &
2239 spin_key=0, &
2240 init_domains=.true.)
2241 IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_diag) THEN
2242 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_s_blk_sqrt_inv(1), &
2243 matrix_qs=matrix_s0, &
2244 almo_scf_env=almo_scf_env, &
2245 name_new="S_BLK_SQRT_INV", &
2246 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2247 symmetry_new=dbcsr_type_symmetric, &
2248 spin_key=0, &
2249 init_domains=.true.)
2250 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_s_blk_sqrt(1), &
2251 matrix_qs=matrix_s0, &
2252 almo_scf_env=almo_scf_env, &
2253 name_new="S_BLK_SQRT", &
2254 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2255 symmetry_new=dbcsr_type_symmetric, &
2256 spin_key=0, &
2257 init_domains=.true.)
2258 ELSE IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_dm_sign) THEN
2259 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_s_blk_inv(1), &
2260 matrix_qs=matrix_s0, &
2261 almo_scf_env=almo_scf_env, &
2262 name_new="S_BLK_INV", &
2263 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2264 symmetry_new=dbcsr_type_symmetric, &
2265 spin_key=0, &
2266 init_domains=.true.)
2267 END IF
2268
2269 ! MO coeff matrices and their derivatives
2270 ALLOCATE (almo_scf_env%matrix_t_blk(nspins))
2271 ALLOCATE (almo_scf_env%quench_t_blk(nspins))
2272 ALLOCATE (almo_scf_env%matrix_err_blk(nspins))
2273 ALLOCATE (almo_scf_env%matrix_err_xx(nspins))
2274 ALLOCATE (almo_scf_env%matrix_sigma(nspins))
2275 ALLOCATE (almo_scf_env%matrix_sigma_inv(nspins))
2276 ALLOCATE (almo_scf_env%matrix_sigma_sqrt(nspins))
2277 ALLOCATE (almo_scf_env%matrix_sigma_sqrt_inv(nspins))
2278 ALLOCATE (almo_scf_env%matrix_sigma_blk(nspins))
2279 ALLOCATE (almo_scf_env%matrix_sigma_inv_0deloc(nspins))
2280 ALLOCATE (almo_scf_env%matrix_t(nspins))
2281 ALLOCATE (almo_scf_env%matrix_t_tr(nspins))
2282 DO ispin = 1, nspins
2283 ! create the blocked quencher
2284 CALL matrix_almo_create(matrix_new=almo_scf_env%quench_t_blk(ispin), &
2285 matrix_qs=matrix_s0, &
2286 almo_scf_env=almo_scf_env, &
2287 name_new="Q_BLK", &
2288 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), &
2289 symmetry_new=dbcsr_type_no_symmetry, &
2290 spin_key=ispin, &
2291 init_domains=.true.)
2292 ! create ALMO coefficient matrix
2293 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_t_blk(ispin), &
2294 matrix_qs=matrix_s0, &
2295 almo_scf_env=almo_scf_env, &
2296 name_new="T_BLK", &
2297 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), &
2298 symmetry_new=dbcsr_type_no_symmetry, &
2299 spin_key=ispin, &
2300 init_domains=.true.)
2301 ! create the error matrix
2302 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_err_blk(ispin), &
2303 matrix_qs=matrix_s0, &
2304 almo_scf_env=almo_scf_env, &
2305 name_new="ERR_BLK", &
2306 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2307 symmetry_new=dbcsr_type_no_symmetry, &
2308 spin_key=ispin, &
2309 init_domains=.true.)
2310 ! create the error matrix for the quenched ALMOs
2311 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_err_xx(ispin), &
2312 matrix_qs=matrix_s0, &
2313 almo_scf_env=almo_scf_env, &
2314 name_new="ERR_XX", &
2315 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), &
2316 symmetry_new=dbcsr_type_no_symmetry, &
2317 spin_key=ispin, &
2318 init_domains=.false.)
2319 ! create a matrix with dimensions of a transposed mo coefficient matrix
2320 ! it might be necessary to perform the correction step using cayley
2321 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_t_tr(ispin), &
2322 matrix_qs=matrix_s0, &
2323 almo_scf_env=almo_scf_env, &
2324 name_new="T_TR", &
2325 size_keys=(/almo_mat_dim_occ, almo_mat_dim_aobasis/), &
2326 symmetry_new=dbcsr_type_no_symmetry, &
2327 spin_key=ispin, &
2328 init_domains=.false.)
2329 ! create mo overlap matrix
2330 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_sigma(ispin), &
2331 matrix_qs=matrix_s0, &
2332 almo_scf_env=almo_scf_env, &
2333 name_new="SIG", &
2334 size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), &
2335 symmetry_new=dbcsr_type_symmetric, &
2336 spin_key=ispin, &
2337 init_domains=.false.)
2338 ! create blocked mo overlap matrix
2339 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_sigma_blk(ispin), &
2340 matrix_qs=matrix_s0, &
2341 almo_scf_env=almo_scf_env, &
2342 name_new="SIG_BLK", &
2343 size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), &
2344 symmetry_new=dbcsr_type_symmetric, &
2345 spin_key=ispin, &
2346 init_domains=.true.)
2347 ! create blocked inverse mo overlap matrix
2348 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_sigma_inv_0deloc(ispin), &
2349 matrix_qs=matrix_s0, &
2350 almo_scf_env=almo_scf_env, &
2351 name_new="SIGINV_BLK", &
2352 size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), &
2353 symmetry_new=dbcsr_type_symmetric, &
2354 spin_key=ispin, &
2355 init_domains=.true.)
2356 ! create inverse mo overlap matrix
2357 CALL matrix_almo_create( &
2358 matrix_new=almo_scf_env%matrix_sigma_inv(ispin), &
2359 matrix_qs=matrix_s0, &
2360 almo_scf_env=almo_scf_env, &
2361 name_new="SIGINV", &
2362 size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), &
2363 symmetry_new=dbcsr_type_symmetric, &
2364 spin_key=ispin, &
2365 init_domains=.false.)
2366 ! create various templates that will be necessary later
2367 CALL matrix_almo_create( &
2368 matrix_new=almo_scf_env%matrix_t(ispin), &
2369 matrix_qs=matrix_s0, &
2370 almo_scf_env=almo_scf_env, &
2371 name_new="T", &
2372 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), &
2373 symmetry_new=dbcsr_type_no_symmetry, &
2374 spin_key=ispin, &
2375 init_domains=.false.)
2376 CALL dbcsr_create(almo_scf_env%matrix_sigma_sqrt(ispin), &
2377 template=almo_scf_env%matrix_sigma(ispin), &
2378 matrix_type=dbcsr_type_no_symmetry)
2379 CALL dbcsr_create(almo_scf_env%matrix_sigma_sqrt_inv(ispin), &
2380 template=almo_scf_env%matrix_sigma(ispin), &
2381 matrix_type=dbcsr_type_no_symmetry)
2382 END DO
2383
2384 ! create virtual orbitals if necessary
2385 IF (almo_scf_env%need_virtuals) THEN
2386 ALLOCATE (almo_scf_env%matrix_v_blk(nspins))
2387 ALLOCATE (almo_scf_env%matrix_v_full_blk(nspins))
2388 ALLOCATE (almo_scf_env%matrix_v(nspins))
2389 ALLOCATE (almo_scf_env%matrix_vo(nspins))
2390 ALLOCATE (almo_scf_env%matrix_x(nspins))
2391 ALLOCATE (almo_scf_env%matrix_ov(nspins))
2392 ALLOCATE (almo_scf_env%matrix_ov_full(nspins))
2393 ALLOCATE (almo_scf_env%matrix_sigma_vv(nspins))
2394 ALLOCATE (almo_scf_env%matrix_sigma_vv_blk(nspins))
2395 ALLOCATE (almo_scf_env%matrix_sigma_vv_sqrt(nspins))
2396 ALLOCATE (almo_scf_env%matrix_sigma_vv_sqrt_inv(nspins))
2397 ALLOCATE (almo_scf_env%matrix_vv_full_blk(nspins))
2398
2399 IF (almo_scf_env%deloc_truncate_virt .NE. virt_full) THEN
2400 ALLOCATE (almo_scf_env%matrix_k_blk(nspins))
2401 ALLOCATE (almo_scf_env%matrix_k_blk_ones(nspins))
2402 ALLOCATE (almo_scf_env%matrix_k_tr(nspins))
2403 ALLOCATE (almo_scf_env%matrix_v_disc(nspins))
2404 ALLOCATE (almo_scf_env%matrix_v_disc_blk(nspins))
2405 ALLOCATE (almo_scf_env%matrix_ov_disc(nspins))
2406 ALLOCATE (almo_scf_env%matrix_vv_disc_blk(nspins))
2407 ALLOCATE (almo_scf_env%matrix_vv_disc(nspins))
2408 ALLOCATE (almo_scf_env%opt_k_t_dd(nspins))
2409 ALLOCATE (almo_scf_env%opt_k_t_rr(nspins))
2410 ALLOCATE (almo_scf_env%opt_k_denom(nspins))
2411 END IF
2412
2413 DO ispin = 1, nspins
2414 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_v_full_blk(ispin), &
2415 matrix_qs=matrix_s0, &
2416 almo_scf_env=almo_scf_env, &
2417 name_new="V_FULL_BLK", &
2418 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt_full/), &
2419 symmetry_new=dbcsr_type_no_symmetry, &
2420 spin_key=ispin, &
2421 init_domains=.false.)
2422 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_v_blk(ispin), &
2423 matrix_qs=matrix_s0, &
2424 almo_scf_env=almo_scf_env, &
2425 name_new="V_BLK", &
2426 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt/), &
2427 symmetry_new=dbcsr_type_no_symmetry, &
2428 spin_key=ispin, &
2429 init_domains=.false.)
2430 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_v(ispin), &
2431 matrix_qs=matrix_s0, &
2432 almo_scf_env=almo_scf_env, &
2433 name_new="V", &
2434 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt/), &
2435 symmetry_new=dbcsr_type_no_symmetry, &
2436 spin_key=ispin, &
2437 init_domains=.false.)
2438 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_ov_full(ispin), &
2439 matrix_qs=matrix_s0, &
2440 almo_scf_env=almo_scf_env, &
2441 name_new="OV_FULL", &
2442 size_keys=(/almo_mat_dim_occ, almo_mat_dim_virt_full/), &
2443 symmetry_new=dbcsr_type_no_symmetry, &
2444 spin_key=ispin, &
2445 init_domains=.false.)
2446 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_ov(ispin), &
2447 matrix_qs=matrix_s0, &
2448 almo_scf_env=almo_scf_env, &
2449 name_new="OV", &
2450 size_keys=(/almo_mat_dim_occ, almo_mat_dim_virt/), &
2451 symmetry_new=dbcsr_type_no_symmetry, &
2452 spin_key=ispin, &
2453 init_domains=.false.)
2454 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_vo(ispin), &
2455 matrix_qs=matrix_s0, &
2456 almo_scf_env=almo_scf_env, &
2457 name_new="VO", &
2458 size_keys=(/almo_mat_dim_virt, almo_mat_dim_occ/), &
2459 symmetry_new=dbcsr_type_no_symmetry, &
2460 spin_key=ispin, &
2461 init_domains=.false.)
2462 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_x(ispin), &
2463 matrix_qs=matrix_s0, &
2464 almo_scf_env=almo_scf_env, &
2465 name_new="VO", &
2466 size_keys=(/almo_mat_dim_virt, almo_mat_dim_occ/), &
2467 symmetry_new=dbcsr_type_no_symmetry, &
2468 spin_key=ispin, &
2469 init_domains=.false.)
2470 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_sigma_vv(ispin), &
2471 matrix_qs=matrix_s0, &
2472 almo_scf_env=almo_scf_env, &
2473 name_new="SIG_VV", &
2474 size_keys=(/almo_mat_dim_virt, almo_mat_dim_virt/), &
2475 symmetry_new=dbcsr_type_symmetric, &
2476 spin_key=ispin, &
2477 init_domains=.false.)
2478 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_vv_full_blk(ispin), &
2479 matrix_qs=matrix_s0, &
2480 almo_scf_env=almo_scf_env, &
2481 name_new="VV_FULL_BLK", &
2482 size_keys=(/almo_mat_dim_virt_full, almo_mat_dim_virt_full/), &
2483 symmetry_new=dbcsr_type_no_symmetry, &
2484 spin_key=ispin, &
2485 init_domains=.true.)
2486 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_sigma_vv_blk(ispin), &
2487 matrix_qs=matrix_s0, &
2488 almo_scf_env=almo_scf_env, &
2489 name_new="SIG_VV_BLK", &
2490 size_keys=(/almo_mat_dim_virt, almo_mat_dim_virt/), &
2491 symmetry_new=dbcsr_type_symmetric, &
2492 spin_key=ispin, &
2493 init_domains=.true.)
2494 CALL dbcsr_create(almo_scf_env%matrix_sigma_vv_sqrt(ispin), &
2495 template=almo_scf_env%matrix_sigma_vv(ispin), &
2496 matrix_type=dbcsr_type_no_symmetry)
2497 CALL dbcsr_create(almo_scf_env%matrix_sigma_vv_sqrt_inv(ispin), &
2498 template=almo_scf_env%matrix_sigma_vv(ispin), &
2499 matrix_type=dbcsr_type_no_symmetry)
2500
2501 IF (almo_scf_env%deloc_truncate_virt .NE. virt_full) THEN
2502 CALL matrix_almo_create(matrix_new=almo_scf_env%opt_k_t_rr(ispin), &
2503 matrix_qs=matrix_s0, &
2504 almo_scf_env=almo_scf_env, &
2505 name_new="OPT_K_U_RR", &
2506 size_keys=(/almo_mat_dim_virt, almo_mat_dim_virt/), &
2507 symmetry_new=dbcsr_type_no_symmetry, &
2508 spin_key=ispin, &
2509 init_domains=.false.)
2510 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_vv_disc(ispin), &
2511 matrix_qs=matrix_s0, &
2512 almo_scf_env=almo_scf_env, &
2513 name_new="VV_DISC", &
2514 size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt_disc/), &
2515 symmetry_new=dbcsr_type_symmetric, &
2516 spin_key=ispin, &
2517 init_domains=.false.)
2518 CALL matrix_almo_create(matrix_new=almo_scf_env%opt_k_t_dd(ispin), &
2519 matrix_qs=matrix_s0, &
2520 almo_scf_env=almo_scf_env, &
2521 name_new="OPT_K_U_DD", &
2522 size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt_disc/), &
2523 symmetry_new=dbcsr_type_no_symmetry, &
2524 spin_key=ispin, &
2525 init_domains=.false.)
2526 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_vv_disc_blk(ispin), &
2527 matrix_qs=matrix_s0, &
2528 almo_scf_env=almo_scf_env, &
2529 name_new="VV_DISC_BLK", &
2530 size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt_disc/), &
2531 symmetry_new=dbcsr_type_symmetric, &
2532 spin_key=ispin, &
2533 init_domains=.true.)
2534 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_k_blk(ispin), &
2535 matrix_qs=matrix_s0, &
2536 almo_scf_env=almo_scf_env, &
2537 name_new="K_BLK", &
2538 size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt/), &
2539 symmetry_new=dbcsr_type_no_symmetry, &
2540 spin_key=ispin, &
2541 init_domains=.true.)
2542 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_k_blk_ones(ispin), &
2543 matrix_qs=matrix_s0, &
2544 almo_scf_env=almo_scf_env, &
2545 name_new="K_BLK_1", &
2546 size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt/), &
2547 symmetry_new=dbcsr_type_no_symmetry, &
2548 spin_key=ispin, &
2549 init_domains=.true.)
2550 CALL matrix_almo_create(matrix_new=almo_scf_env%opt_k_denom(ispin), &
2551 matrix_qs=matrix_s0, &
2552 almo_scf_env=almo_scf_env, &
2553 name_new="OPT_K_DENOM", &
2554 size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt/), &
2555 symmetry_new=dbcsr_type_no_symmetry, &
2556 spin_key=ispin, &
2557 init_domains=.false.)
2558 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_k_tr(ispin), &
2559 matrix_qs=matrix_s0, &
2560 almo_scf_env=almo_scf_env, &
2561 name_new="K_TR", &
2562 size_keys=(/almo_mat_dim_virt, almo_mat_dim_virt_disc/), &
2563 symmetry_new=dbcsr_type_no_symmetry, &
2564 spin_key=ispin, &
2565 init_domains=.false.)
2566 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_v_disc_blk(ispin), &
2567 matrix_qs=matrix_s0, &
2568 almo_scf_env=almo_scf_env, &
2569 name_new="V_DISC_BLK", &
2570 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt_disc/), &
2571 symmetry_new=dbcsr_type_no_symmetry, &
2572 spin_key=ispin, &
2573 init_domains=.false.)
2574 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_v_disc(ispin), &
2575 matrix_qs=matrix_s0, &
2576 almo_scf_env=almo_scf_env, &
2577 name_new="V_DISC", &
2578 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt_disc/), &
2579 symmetry_new=dbcsr_type_no_symmetry, &
2580 spin_key=ispin, &
2581 init_domains=.false.)
2582 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_ov_disc(ispin), &
2583 matrix_qs=matrix_s0, &
2584 almo_scf_env=almo_scf_env, &
2585 name_new="OV_DISC", &
2586 size_keys=(/almo_mat_dim_occ, almo_mat_dim_virt_disc/), &
2587 symmetry_new=dbcsr_type_no_symmetry, &
2588 spin_key=ispin, &
2589 init_domains=.false.)
2590
2591 END IF ! end need_discarded_virtuals
2592
2593 END DO ! spin
2594 END IF
2595
2596 ! create matrices of orbital energies if necessary
2597 IF (almo_scf_env%need_orbital_energies) THEN
2598 ALLOCATE (almo_scf_env%matrix_eoo(nspins))
2599 ALLOCATE (almo_scf_env%matrix_evv_full(nspins))
2600 DO ispin = 1, nspins
2601 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_eoo(ispin), &
2602 matrix_qs=matrix_s0, &
2603 almo_scf_env=almo_scf_env, &
2604 name_new="E_OCC", &
2605 size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), &
2606 symmetry_new=dbcsr_type_no_symmetry, &
2607 spin_key=ispin, &
2608 init_domains=.false.)
2609 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_evv_full(ispin), &
2610 matrix_qs=matrix_s0, &
2611 almo_scf_env=almo_scf_env, &
2612 name_new="E_VIRT", &
2613 size_keys=(/almo_mat_dim_virt_full, almo_mat_dim_virt_full/), &
2614 symmetry_new=dbcsr_type_no_symmetry, &
2615 spin_key=ispin, &
2616 init_domains=.false.)
2617 END DO
2618 END IF
2619
2620 ! Density and KS matrices
2621 ALLOCATE (almo_scf_env%matrix_p(nspins))
2622 ALLOCATE (almo_scf_env%matrix_p_blk(nspins))
2623 ALLOCATE (almo_scf_env%matrix_ks(nspins))
2624 ALLOCATE (almo_scf_env%matrix_ks_blk(nspins))
2625 IF (almo_scf_env%need_previous_ks) &
2626 ALLOCATE (almo_scf_env%matrix_ks_0deloc(nspins))
2627 DO ispin = 1, nspins
2628 ! RZK-warning copy with symmery but remember that this might cause problems
2629 CALL dbcsr_create(almo_scf_env%matrix_p(ispin), &
2630 template=almo_scf_env%matrix_s(1), &
2631 matrix_type=dbcsr_type_symmetric)
2632 CALL dbcsr_create(almo_scf_env%matrix_ks(ispin), &
2633 template=almo_scf_env%matrix_s(1), &
2634 matrix_type=dbcsr_type_symmetric)
2635 IF (almo_scf_env%need_previous_ks) THEN
2636 CALL dbcsr_create(almo_scf_env%matrix_ks_0deloc(ispin), &
2637 template=almo_scf_env%matrix_s(1), &
2638 matrix_type=dbcsr_type_symmetric)
2639 END IF
2640 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_p_blk(ispin), &
2641 matrix_qs=matrix_s0, &
2642 almo_scf_env=almo_scf_env, &
2643 name_new="P_BLK", &
2644 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2645 symmetry_new=dbcsr_type_symmetric, &
2646 spin_key=ispin, &
2647 init_domains=.true.)
2648 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_ks_blk(ispin), &
2649 matrix_qs=matrix_s0, &
2650 almo_scf_env=almo_scf_env, &
2651 name_new="KS_BLK", &
2652 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2653 symmetry_new=dbcsr_type_symmetric, &
2654 spin_key=ispin, &
2655 init_domains=.true.)
2656 END DO
2657
2658 CALL timestop(handle)
2659
2660 END SUBROUTINE almo_scf_env_create_matrices
2661
2662! **************************************************************************************************
2663!> \brief clean up procedures for almo scf
2664!> \param almo_scf_env ...
2665!> \par History
2666!> 2011.06 created [Rustam Z Khaliullin]
2667!> 2018.09 smearing support [Ruben Staub]
2668!> \author Rustam Z Khaliullin
2669! **************************************************************************************************
2670 SUBROUTINE almo_scf_clean_up(almo_scf_env)
2671
2672 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
2673
2674 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_clean_up'
2675
2676 INTEGER :: handle, ispin, unit_nr
2677 TYPE(cp_logger_type), POINTER :: logger
2678
2679 CALL timeset(routinen, handle)
2680
2681 ! get a useful output_unit
2682 logger => cp_get_default_logger()
2683 IF (logger%para_env%is_source()) THEN
2684 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
2685 ELSE
2686 unit_nr = -1
2687 END IF
2688
2689 ! release matrices
2690 CALL dbcsr_release(almo_scf_env%matrix_s(1))
2691 CALL dbcsr_release(almo_scf_env%matrix_s_blk(1))
2692 IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_diag) THEN
2693 CALL dbcsr_release(almo_scf_env%matrix_s_blk_sqrt_inv(1))
2694 CALL dbcsr_release(almo_scf_env%matrix_s_blk_sqrt(1))
2695 ELSE IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_dm_sign) THEN
2696 CALL dbcsr_release(almo_scf_env%matrix_s_blk_inv(1))
2697 END IF
2698 DO ispin = 1, almo_scf_env%nspins
2699 CALL dbcsr_release(almo_scf_env%quench_t(ispin))
2700 CALL dbcsr_release(almo_scf_env%quench_t_blk(ispin))
2701 CALL dbcsr_release(almo_scf_env%matrix_t_blk(ispin))
2702 CALL dbcsr_release(almo_scf_env%matrix_err_blk(ispin))
2703 CALL dbcsr_release(almo_scf_env%matrix_err_xx(ispin))
2704 CALL dbcsr_release(almo_scf_env%matrix_t_tr(ispin))
2705 CALL dbcsr_release(almo_scf_env%matrix_sigma(ispin))
2706 CALL dbcsr_release(almo_scf_env%matrix_sigma_blk(ispin))
2707 CALL dbcsr_release(almo_scf_env%matrix_sigma_inv_0deloc(ispin))
2708 CALL dbcsr_release(almo_scf_env%matrix_sigma_inv(ispin))
2709 CALL dbcsr_release(almo_scf_env%matrix_t(ispin))
2710 CALL dbcsr_release(almo_scf_env%matrix_sigma_sqrt(ispin))
2711 CALL dbcsr_release(almo_scf_env%matrix_sigma_sqrt_inv(ispin))
2712 CALL dbcsr_release(almo_scf_env%matrix_p(ispin))
2713 CALL dbcsr_release(almo_scf_env%matrix_ks(ispin))
2714 CALL dbcsr_release(almo_scf_env%matrix_p_blk(ispin))
2715 CALL dbcsr_release(almo_scf_env%matrix_ks_blk(ispin))
2716 IF (almo_scf_env%need_previous_ks) THEN
2717 CALL dbcsr_release(almo_scf_env%matrix_ks_0deloc(ispin))
2718 END IF
2719 IF (almo_scf_env%need_virtuals) THEN
2720 CALL dbcsr_release(almo_scf_env%matrix_v_blk(ispin))
2721 CALL dbcsr_release(almo_scf_env%matrix_v_full_blk(ispin))
2722 CALL dbcsr_release(almo_scf_env%matrix_v(ispin))
2723 CALL dbcsr_release(almo_scf_env%matrix_vo(ispin))
2724 CALL dbcsr_release(almo_scf_env%matrix_x(ispin))
2725 CALL dbcsr_release(almo_scf_env%matrix_ov(ispin))
2726 CALL dbcsr_release(almo_scf_env%matrix_ov_full(ispin))
2727 CALL dbcsr_release(almo_scf_env%matrix_sigma_vv(ispin))
2728 CALL dbcsr_release(almo_scf_env%matrix_sigma_vv_blk(ispin))
2729 CALL dbcsr_release(almo_scf_env%matrix_sigma_vv_sqrt(ispin))
2730 CALL dbcsr_release(almo_scf_env%matrix_sigma_vv_sqrt_inv(ispin))
2731 CALL dbcsr_release(almo_scf_env%matrix_vv_full_blk(ispin))
2732 IF (almo_scf_env%deloc_truncate_virt .NE. virt_full) THEN
2733 CALL dbcsr_release(almo_scf_env%matrix_k_tr(ispin))
2734 CALL dbcsr_release(almo_scf_env%matrix_k_blk(ispin))
2735 CALL dbcsr_release(almo_scf_env%matrix_k_blk_ones(ispin))
2736 CALL dbcsr_release(almo_scf_env%matrix_v_disc(ispin))
2737 CALL dbcsr_release(almo_scf_env%matrix_v_disc_blk(ispin))
2738 CALL dbcsr_release(almo_scf_env%matrix_ov_disc(ispin))
2739 CALL dbcsr_release(almo_scf_env%matrix_vv_disc_blk(ispin))
2740 CALL dbcsr_release(almo_scf_env%matrix_vv_disc(ispin))
2741 CALL dbcsr_release(almo_scf_env%opt_k_t_dd(ispin))
2742 CALL dbcsr_release(almo_scf_env%opt_k_t_rr(ispin))
2743 CALL dbcsr_release(almo_scf_env%opt_k_denom(ispin))
2744 END IF
2745 END IF
2746 IF (almo_scf_env%need_orbital_energies) THEN
2747 CALL dbcsr_release(almo_scf_env%matrix_eoo(ispin))
2748 CALL dbcsr_release(almo_scf_env%matrix_evv_full(ispin))
2749 END IF
2750 END DO
2751
2752 ! deallocate matrices
2753 DEALLOCATE (almo_scf_env%matrix_p)
2754 DEALLOCATE (almo_scf_env%matrix_p_blk)
2755 DEALLOCATE (almo_scf_env%matrix_ks)
2756 DEALLOCATE (almo_scf_env%matrix_ks_blk)
2757 DEALLOCATE (almo_scf_env%matrix_t_blk)
2758 DEALLOCATE (almo_scf_env%matrix_err_blk)
2759 DEALLOCATE (almo_scf_env%matrix_err_xx)
2760 DEALLOCATE (almo_scf_env%matrix_t)
2761 DEALLOCATE (almo_scf_env%matrix_t_tr)
2762 DEALLOCATE (almo_scf_env%matrix_sigma)
2763 DEALLOCATE (almo_scf_env%matrix_sigma_blk)
2764 DEALLOCATE (almo_scf_env%matrix_sigma_inv_0deloc)
2765 DEALLOCATE (almo_scf_env%matrix_sigma_sqrt)
2766 DEALLOCATE (almo_scf_env%matrix_sigma_sqrt_inv)
2767 DEALLOCATE (almo_scf_env%matrix_sigma_inv)
2768 DEALLOCATE (almo_scf_env%quench_t)
2769 DEALLOCATE (almo_scf_env%quench_t_blk)
2770 IF (almo_scf_env%need_virtuals) THEN
2771 DEALLOCATE (almo_scf_env%matrix_v_blk)
2772 DEALLOCATE (almo_scf_env%matrix_v_full_blk)
2773 DEALLOCATE (almo_scf_env%matrix_v)
2774 DEALLOCATE (almo_scf_env%matrix_vo)
2775 DEALLOCATE (almo_scf_env%matrix_x)
2776 DEALLOCATE (almo_scf_env%matrix_ov)
2777 DEALLOCATE (almo_scf_env%matrix_ov_full)
2778 DEALLOCATE (almo_scf_env%matrix_sigma_vv)
2779 DEALLOCATE (almo_scf_env%matrix_sigma_vv_blk)
2780 DEALLOCATE (almo_scf_env%matrix_sigma_vv_sqrt)
2781 DEALLOCATE (almo_scf_env%matrix_sigma_vv_sqrt_inv)
2782 DEALLOCATE (almo_scf_env%matrix_vv_full_blk)
2783 IF (almo_scf_env%deloc_truncate_virt .NE. virt_full) THEN
2784 DEALLOCATE (almo_scf_env%matrix_k_tr)
2785 DEALLOCATE (almo_scf_env%matrix_k_blk)
2786 DEALLOCATE (almo_scf_env%matrix_v_disc)
2787 DEALLOCATE (almo_scf_env%matrix_v_disc_blk)
2788 DEALLOCATE (almo_scf_env%matrix_ov_disc)
2789 DEALLOCATE (almo_scf_env%matrix_vv_disc_blk)
2790 DEALLOCATE (almo_scf_env%matrix_vv_disc)
2791 DEALLOCATE (almo_scf_env%matrix_k_blk_ones)
2792 DEALLOCATE (almo_scf_env%opt_k_t_dd)
2793 DEALLOCATE (almo_scf_env%opt_k_t_rr)
2794 DEALLOCATE (almo_scf_env%opt_k_denom)
2795 END IF
2796 END IF
2797 IF (almo_scf_env%need_previous_ks) THEN
2798 DEALLOCATE (almo_scf_env%matrix_ks_0deloc)
2799 END IF
2800 IF (almo_scf_env%need_orbital_energies) THEN
2801 DEALLOCATE (almo_scf_env%matrix_eoo)
2802 DEALLOCATE (almo_scf_env%matrix_evv_full)
2803 END IF
2804
2805 ! clean up other variables
2806 DO ispin = 1, almo_scf_env%nspins
2807 CALL release_submatrices( &
2808 almo_scf_env%domain_preconditioner(:, ispin))
2809 CALL release_submatrices(almo_scf_env%domain_s_inv(:, ispin))
2810 CALL release_submatrices(almo_scf_env%domain_s_sqrt_inv(:, ispin))
2811 CALL release_submatrices(almo_scf_env%domain_s_sqrt(:, ispin))
2812 CALL release_submatrices(almo_scf_env%domain_ks_xx(:, ispin))
2813 CALL release_submatrices(almo_scf_env%domain_t(:, ispin))
2814 CALL release_submatrices(almo_scf_env%domain_err(:, ispin))
2815 CALL release_submatrices(almo_scf_env%domain_r_down_up(:, ispin))
2816 END DO
2817 DEALLOCATE (almo_scf_env%domain_preconditioner)
2818 DEALLOCATE (almo_scf_env%domain_s_inv)
2819 DEALLOCATE (almo_scf_env%domain_s_sqrt_inv)
2820 DEALLOCATE (almo_scf_env%domain_s_sqrt)
2821 DEALLOCATE (almo_scf_env%domain_ks_xx)
2822 DEALLOCATE (almo_scf_env%domain_t)
2823 DEALLOCATE (almo_scf_env%domain_err)
2824 DEALLOCATE (almo_scf_env%domain_r_down_up)
2825 DO ispin = 1, almo_scf_env%nspins
2826 DEALLOCATE (almo_scf_env%domain_map(ispin)%pairs)
2827 DEALLOCATE (almo_scf_env%domain_map(ispin)%index1)
2828 END DO
2829 DEALLOCATE (almo_scf_env%domain_map)
2830 DEALLOCATE (almo_scf_env%domain_index_of_ao)
2831 DEALLOCATE (almo_scf_env%domain_index_of_atom)
2832 DEALLOCATE (almo_scf_env%first_atom_of_domain)
2833 DEALLOCATE (almo_scf_env%last_atom_of_domain)
2834 DEALLOCATE (almo_scf_env%nbasis_of_domain)
2835 DEALLOCATE (almo_scf_env%nocc_of_domain)
2836 DEALLOCATE (almo_scf_env%real_ne_of_domain)
2837 DEALLOCATE (almo_scf_env%nvirt_full_of_domain)
2838 DEALLOCATE (almo_scf_env%nvirt_of_domain)
2839 DEALLOCATE (almo_scf_env%nvirt_disc_of_domain)
2840 DEALLOCATE (almo_scf_env%mu_of_domain)
2841 DEALLOCATE (almo_scf_env%cpu_of_domain)
2842 DEALLOCATE (almo_scf_env%charge_of_domain)
2843 DEALLOCATE (almo_scf_env%multiplicity_of_domain)
2844 IF (almo_scf_env%smear) THEN
2845 DEALLOCATE (almo_scf_env%mo_energies)
2846 DEALLOCATE (almo_scf_env%kTS)
2847 END IF
2848
2849 DEALLOCATE (almo_scf_env%domain_index_of_ao_block)
2850 DEALLOCATE (almo_scf_env%domain_index_of_mo_block)
2851
2852 CALL mp_para_env_release(almo_scf_env%para_env)
2853 CALL cp_blacs_env_release(almo_scf_env%blacs_env)
2854
2855 CALL timestop(handle)
2856
2857 END SUBROUTINE almo_scf_clean_up
2858
2859! **************************************************************************************************
2860!> \brief Do post scf calculations with ALMO
2861!> WARNING: ALMO post scf calculation may not work for certain quantities,
2862!> like forces, since ALMO wave function is only 'partially' optimized
2863!> \param qs_env ...
2864!> \par History
2865!> 2016.12 created [Yifei Shi]
2866!> \author Yifei Shi
2867! **************************************************************************************************
2868 SUBROUTINE almo_post_scf_compute_properties(qs_env)
2869 TYPE(qs_environment_type), POINTER :: qs_env
2870
2871 CALL qs_scf_compute_properties(qs_env)
2872
2873 END SUBROUTINE almo_post_scf_compute_properties
2874
2875END MODULE almo_scf
2876
domain_submatrix_methods::init_submatrices
Definition domain_submatrix_methods.F:47
domain_submatrix_methods::release_submatrices
Definition domain_submatrix_methods.F:63
almo_scf_methods
Subroutines for ALMO SCF.
Definition almo_scf_methods.F:15
almo_scf_methods::distribute_domains
subroutine, public distribute_domains(almo_scf_env)
Load balancing of the submatrix computations.
Definition almo_scf_methods.F:3175
almo_scf_methods::almo_scf_p_blk_to_t_blk
subroutine, public almo_scf_p_blk_to_t_blk(almo_scf_env, ionic)
computes occupied ALMOs from the superimposed atomic density blocks
Definition almo_scf_methods.F:1176
almo_scf_methods::almo_scf_t_to_proj
subroutine, public almo_scf_t_to_proj(t, p, eps_filter, orthog_orbs, nocc_of_domain, s, sigma, sigma_inv, use_guess, smear, algorithm, para_env, blacs_env, eps_lanczos, max_iter_lanczos, inverse_accelerator, inv_eps_factor)
computes the idempotent density matrix from MOs MOs can be either orthogonal or non-orthogonal
Definition almo_scf_methods.F:1630
almo_scf_methods::orthogonalize_mos
subroutine, public orthogonalize_mos(ket, overlap, metric, retain_locality, only_normalize, nocc_of_domain, eps_filter, order_lanczos, eps_lanczos, max_iter_lanczos, overlap_sqrti, smear)
orthogonalize MOs
Definition almo_scf_methods.F:1508
almo_scf_methods::almo_scf_t_rescaling
subroutine, public almo_scf_t_rescaling(matrix_t, mo_energies, mu_of_domain, real_ne_of_domain, spin_kts, smear_e_temp, ndomains, nocc_of_domain)
Apply an occupation-rescaling trick to ALMOs for smearing. Partially occupied orbitals are considered...
Definition almo_scf_methods.F:1329
almo_scf_optimizer
Optimization routines for all ALMO-based SCF methods.
Definition almo_scf_optimizer.F:15
almo_scf_optimizer::almo_scf_xalmo_trustr
subroutine, public almo_scf_xalmo_trustr(qs_env, almo_scf_env, optimizer, quench_t, matrix_t_in, matrix_t_out, perturbation_only, special_case)
Optimization of ALMOs using trust region minimizers.
Definition almo_scf_optimizer.F:9074
almo_scf_optimizer::almo_scf_xalmo_pcg
subroutine, public almo_scf_xalmo_pcg(qs_env, almo_scf_env, optimizer, quench_t, matrix_t_in, matrix_t_out, assume_t0_q0x, perturbation_only, special_case)
Optimization of ALMOs using PCG-like minimizers.
Definition almo_scf_optimizer.F:869
almo_scf_optimizer::almo_scf_xalmo_eigensolver
subroutine, public almo_scf_xalmo_eigensolver(qs_env, almo_scf_env, optimizer)
An eigensolver-based SCF to optimize extended ALMOs (i.e. ALMOs on overlapping domains)
Definition almo_scf_optimizer.F:454
almo_scf_optimizer::almo_scf_construct_nlmos
subroutine, public almo_scf_construct_nlmos(qs_env, optimizer, matrix_s, matrix_mo_in, matrix_mo_out, template_matrix_sigma, overlap_determinant, mat_distr_aos, virtuals, eps_filter)
Optimization of NLMOs using PCG minimizers.
Definition almo_scf_optimizer.F:2008
almo_scf_optimizer::almo_scf_block_diagonal
subroutine, public almo_scf_block_diagonal(qs_env, almo_scf_env, optimizer)
An SCF procedure that optimizes block-diagonal ALMOs using DIIS.
Definition almo_scf_optimizer.F:138
almo_scf_qs
Interface between ALMO SCF and QS.
Definition almo_scf_qs.F:14
almo_scf_qs::construct_qs_mos
subroutine, public construct_qs_mos(qs_env, almo_scf_env)
Create MOs in the QS env to be able to return ALMOs to QS.
Definition almo_scf_qs.F:574
almo_scf_qs::matrix_qs_to_almo
subroutine, public matrix_qs_to_almo(matrix_qs, matrix_almo, mat_distr_aos, keep_sparsity)
convert between two types of matrices: QS style to ALMO style
Definition almo_scf_qs.F:423
almo_scf_qs::almo_dm_to_almo_ks
subroutine, public almo_dm_to_almo_ks(qs_env, matrix_p, matrix_ks, energy_total, eps_filter, mat_distr_aos, smear, kts_sum)
uses the ALMO density matrix to compute ALMO KS matrix and the new energy
Definition almo_scf_qs.F:752
almo_scf_qs::calculate_w_matrix_almo
subroutine, public calculate_w_matrix_almo(matrix_w, almo_scf_env)
Compute matrix W (energy-weighted density matrix) that is needed for the evaluation of forces.
Definition almo_scf_qs.F:1544
almo_scf_qs::matrix_almo_create
subroutine, public matrix_almo_create(matrix_new, matrix_qs, almo_scf_env, name_new, size_keys, symmetry_new, spin_key, init_domains)
create the ALMO matrix templates
Definition almo_scf_qs.F:117
almo_scf_qs::init_almo_ks_matrix_via_qs
subroutine, public init_almo_ks_matrix_via_qs(qs_env, matrix_ks, mat_distr_aos, eps_filter)
Initialization of the QS and ALMO KS matrix.
Definition almo_scf_qs.F:512
almo_scf_qs::almo_scf_construct_quencher
subroutine, public almo_scf_construct_quencher(qs_env, almo_scf_env)
Creates the matrix that imposes absolute locality on MOs.
Definition almo_scf_qs.F:842
almo_scf_types
Types for all ALMO-based methods.
Definition almo_scf_types.F:15
almo_scf_types::almo_mat_dim_occ
integer, parameter, public almo_mat_dim_occ
Definition almo_scf_types.F:36
almo_scf_types::almo_mat_dim_virt_full
integer, parameter, public almo_mat_dim_virt_full
Definition almo_scf_types.F:36
almo_scf_types::almo_mat_dim_aobasis
integer, parameter, public almo_mat_dim_aobasis
Definition almo_scf_types.F:36
almo_scf_types::print_optimizer_options
subroutine, public print_optimizer_options(optimizer, unit_nr)
Prints out the options of an optimizer.
Definition almo_scf_types.F:437
almo_scf_types::almo_mat_dim_virt
integer, parameter, public almo_mat_dim_virt
Definition almo_scf_types.F:36
almo_scf_types::almo_mat_dim_virt_disc
integer, parameter, public almo_mat_dim_virt_disc
Definition almo_scf_types.F:36
almo_scf
Routines for all ALMO-based SCF methods 'RZK-warning' marks unresolved issues.
Definition almo_scf.F:15
almo_scf::almo_entry_scf
subroutine, public almo_entry_scf(qs_env, calc_forces)
The entry point into ALMO SCF routines.
Definition almo_scf.F:123
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::scheiber2018
integer, save, public scheiber2018
Definition bibliography.F:43
bibliography::kuhne2007
integer, save, public kuhne2007
Definition bibliography.F:43
bibliography::staub2019
integer, save, public staub2019
Definition bibliography.F:43
bibliography::khaliullin2013
integer, save, public khaliullin2013
Definition bibliography.F:43
bibliography::kolafa2004
integer, save, public kolafa2004
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_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_diag
Interface to (sca)lapack for the Cholesky based procedures.
Definition cp_dbcsr_diag.F:17
cp_dbcsr_diag::cp_dbcsr_syevd
subroutine, public cp_dbcsr_syevd(matrix, eigenvectors, eigenvalues, para_env, blacs_env)
...
Definition cp_dbcsr_diag.F:67
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:208
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:567
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
domain_submatrix_methods
Subroutines to handle submatrices.
Definition domain_submatrix_methods.F:14
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:891
input_constants::xalmo_case_normal
integer, parameter, public xalmo_case_normal
Definition input_constants.F:1026
input_constants::xalmo_trial_r0_out
integer, parameter, public xalmo_trial_r0_out
Definition input_constants.F:1029
input_constants::molecular_guess
integer, parameter, public molecular_guess
Definition input_constants.F:201
input_constants::almo_deloc_scf
integer, parameter, public almo_deloc_scf
Definition input_constants.F:988
input_constants::xalmo_case_fully_deloc
integer, parameter, public xalmo_case_fully_deloc
Definition input_constants.F:1026
input_constants::virt_number
integer, parameter, public virt_number
Definition input_constants.F:1035
input_constants::xalmo_case_block_diag
integer, parameter, public xalmo_case_block_diag
Definition input_constants.F:1026
input_constants::almo_mat_distr_molecular
integer, parameter, public almo_mat_distr_molecular
Definition input_constants.F:980
input_constants::almo_domain_layout_molecular
integer, parameter, public almo_domain_layout_molecular
Definition input_constants.F:976
input_constants::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:201
input_constants::almo_scf_diag
integer, parameter, public almo_scf_diag
Definition input_constants.F:997
input_constants::almo_deloc_xk
integer, parameter, public almo_deloc_xk
Definition input_constants.F:988
input_constants::optimizer_diis
integer, parameter, public optimizer_diis
Definition input_constants.F:1019
input_constants::almo_scf_skip
integer, parameter, public almo_scf_skip
Definition input_constants.F:997
input_constants::optimizer_lin_eq_pcg
integer, parameter, public optimizer_lin_eq_pcg
Definition input_constants.F:1019
input_constants::almo_deloc_xalmo_x
integer, parameter, public almo_deloc_xalmo_x
Definition input_constants.F:988
input_constants::almo_scf_trustr
integer, parameter, public almo_scf_trustr
Definition input_constants.F:997
input_constants::almo_deloc_x
integer, parameter, public almo_deloc_x
Definition input_constants.F:988
input_constants::almo_scf_dm_sign
integer, parameter, public almo_scf_dm_sign
Definition input_constants.F:997
input_constants::almo_scf_pcg
integer, parameter, public almo_scf_pcg
Definition input_constants.F:997
input_constants::virt_full
integer, parameter, public virt_full
Definition input_constants.F:1035
input_constants::almo_mat_distr_atomic
integer, parameter, public almo_mat_distr_atomic
Definition input_constants.F:980
input_constants::almo_deloc_xalmo_scf
integer, parameter, public almo_deloc_xalmo_scf
Definition input_constants.F:988
input_constants::almo_deloc_xalmo_1diag
integer, parameter, public almo_deloc_xalmo_1diag
Definition input_constants.F:988
input_constants::virt_occ_size
integer, parameter, public virt_occ_size
Definition input_constants.F:1035
input_constants::almo_deloc_none
integer, parameter, public almo_deloc_none
Definition input_constants.F:988
input_constants::optimizer_trustr
integer, parameter, public optimizer_trustr
Definition input_constants.F:1019
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:201
input_constants::almo_deloc_x_then_scf
integer, parameter, public almo_deloc_x_then_scf
Definition input_constants.F:988
input_constants::optimizer_pcg
integer, parameter, public optimizer_pcg
Definition input_constants.F:1019
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
iterate_matrix
Routines useful for iterative matrix calculations.
Definition iterate_matrix.F:13
iterate_matrix::matrix_sqrt_newton_schulz
subroutine, public matrix_sqrt_newton_schulz(matrix_sqrt, matrix_sqrt_inv, matrix, threshold, order, eps_lanczos, max_iter_lanczos, symmetrize, converged)
compute the sqrt of a matrix via the sign function and the corresponding Newton-Schulz iterations the...
Definition iterate_matrix.F:1624
iterate_matrix::invert_hotelling
subroutine, public invert_hotelling(matrix_inverse, matrix, threshold, use_inv_as_guess, norm_convergence, filter_eps, accelerator_order, max_iter_lanczos, eps_lanczos, silent)
invert a symmetric positive definite matrix by Hotelling's method explicit symmetrization makes this ...
Definition iterate_matrix.F:472
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::binomial
elemental real(kind=dp) function, public binomial(n, k)
The binomial coefficient n over k for 0 <= k <= n is calculated, otherwise zero is returned.
Definition mathlib.F:205
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
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
molecule_types::get_molecule_set_info
subroutine, public get_molecule_set_info(molecule_set, atom_to_mol, mol_to_first_atom, mol_to_last_atom, mol_to_nelectrons, mol_to_nbasis, mol_to_charge, mol_to_multiplicity)
returns information about molecules in the set.
Definition molecule_types.F:454
mscfg_types
Types used to generate the molecular SCF guess.
Definition mscfg_types.F:14
mscfg_types::get_matrix_from_submatrices
subroutine, public get_matrix_from_submatrices(mscfg_env, matrix_out, iset)
Creates a distributed matrix from MOs on fragments.
Definition mscfg_types.F:125
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_atomic_block
Routine to return block diagonal density matrix. Blocks correspond to the atomic densities.
Definition qs_atomic_block.F:14
qs_atomic_block::calculate_atomic_block_dm
subroutine, public calculate_atomic_block_dm(pmatrix, matrix_s, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, ounit, para_env)
returns a block diagonal density matrix. Blocks correspond to the atomic densities.
Definition qs_atomic_block.F:54
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, 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_nonbond, sab_almo, sab_kp, sab_kp_nosym, 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, 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, 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, ecoul_1c, rho0_s_rs, rho0_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_initial_guess
Routines to somehow generate an initial guess.
Definition qs_initial_guess.F:13
qs_initial_guess::calculate_mopac_dm
subroutine, public calculate_mopac_dm(pmat, matrix_s, has_unit_metric, dft_control, particle_set, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, para_env)
returns a block diagonal density matrix. Blocks correspond to the mopac initial guess.
Definition qs_initial_guess.F:1177
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
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:397
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_post_scf
Utility routines for qs_scf.
Definition qs_scf_post_scf.F:11
qs_scf_post_scf::qs_scf_compute_properties
subroutine, public qs_scf_compute_properties(qs_env, wf_type, do_mp2)
computes properties for a given hamilonian using the current wfn
Definition qs_scf_post_scf.F:45
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
almo_scf_types::almo_scf_env_type
Definition almo_scf_types.F:104
almo_scf_types::optimizer_options_type
Definition almo_scf_types.F:69
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
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
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_comm_type
Definition message_passing.F:189
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_types::molecule_type
Definition molecule_types.F:110
mscfg_types::molecular_scf_guess_env_type
Definition mscfg_types.F:42
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:95