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almo_scf.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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_api, ONLY: &
51 dbcsr_add, dbcsr_binary_read, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, &
52 dbcsr_filter, dbcsr_finalize, dbcsr_get_info, dbcsr_iterator_blocks_left, &
53 dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
54 dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, &
55 dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_work_create
56 USE cp_dbcsr_contrib, ONLY: dbcsr_add_on_diag,&
57 dbcsr_checksum,&
58 dbcsr_init_random,&
59 dbcsr_reserve_all_blocks
60 USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd
61 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
62 USE cp_fm_types, ONLY: cp_fm_type
63 USE cp_log_handling, ONLY: cp_get_default_logger,&
64 cp_logger_get_default_unit_nr,&
65 cp_logger_type
66 USE domain_submatrix_methods, ONLY: init_submatrices,&
67 release_submatrices
68 USE input_constants, ONLY: &
69 almo_deloc_none, almo_deloc_scf, almo_deloc_x, almo_deloc_x_then_scf, &
70 almo_deloc_xalmo_1diag, almo_deloc_xalmo_scf, almo_deloc_xalmo_x, almo_deloc_xk, &
71 almo_domain_layout_molecular, almo_mat_distr_atomic, almo_mat_distr_molecular, &
72 almo_scf_diag, almo_scf_dm_sign, almo_scf_pcg, almo_scf_skip, almo_scf_trustr, &
73 atomic_guess, molecular_guess, optimizer_diis, optimizer_lin_eq_pcg, optimizer_pcg, &
74 optimizer_trustr, restart_guess, smear_fermi_dirac, virt_full, virt_number, virt_occ_size, &
75 xalmo_case_block_diag, xalmo_case_fully_deloc, xalmo_case_normal, xalmo_trial_r0_out
76 USE input_section_types, ONLY: section_vals_type
77 USE iterate_matrix, ONLY: invert_hotelling,&
78 matrix_sqrt_newton_schulz
79 USE kinds, ONLY: default_path_length,&
80 dp
81 USE mathlib, ONLY: binomial
82 USE message_passing, ONLY: mp_comm_type,&
83 mp_para_env_release,&
84 mp_para_env_type
85 USE molecule_types, ONLY: get_molecule_set_info,&
86 molecule_type
87 USE mscfg_types, ONLY: get_matrix_from_submatrices,&
88 molecular_scf_guess_env_type
89 USE particle_types, ONLY: particle_type
90 USE qs_atomic_block, ONLY: calculate_atomic_block_dm
91 USE qs_environment_types, ONLY: get_qs_env,&
92 qs_environment_type
93 USE qs_initial_guess, ONLY: calculate_mopac_dm
94 USE qs_kind_types, ONLY: qs_kind_type
95 USE qs_mo_types, ONLY: get_mo_set,&
96 mo_set_type
97 USE qs_rho_types, ONLY: qs_rho_get,&
98 qs_rho_type
99 USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
100 USE qs_scf_types, ONLY: qs_scf_env_type
101#include "./base/base_uses.f90"
102
103 IMPLICIT NONE
104
105 PRIVATE
106
107 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'almo_scf'
108
109 PUBLIC :: almo_entry_scf
110
111 LOGICAL, PARAMETER :: debug_mode = .false.
112 LOGICAL, PARAMETER :: safe_mode = .false.
113
114CONTAINS
115
116! **************************************************************************************************
117!> \brief The entry point into ALMO SCF routines
118!> \param qs_env pointer to the QS environment
119!> \param calc_forces calculate forces?
120!> \par History
121!> 2011.05 created [Rustam Z Khaliullin]
122!> \author Rustam Z Khaliullin
123! **************************************************************************************************
124 SUBROUTINE almo_entry_scf(qs_env, calc_forces)
125 TYPE(qs_environment_type), POINTER :: qs_env
126 LOGICAL, INTENT(IN) :: calc_forces
127
128 CHARACTER(len=*), PARAMETER :: routinen = 'almo_entry_scf'
129
130 INTEGER :: handle
131 TYPE(almo_scf_env_type), POINTER :: almo_scf_env
132
133 CALL timeset(routinen, handle)
134
135 CALL cite_reference(khaliullin2013)
136
137 ! get a pointer to the almo environment
138 CALL get_qs_env(qs_env, almo_scf_env=almo_scf_env)
139
140 ! initialize scf
141 CALL almo_scf_init(qs_env, almo_scf_env, calc_forces)
142
143 ! create the initial guess for ALMOs
144 CALL almo_scf_initial_guess(qs_env, almo_scf_env)
145
146 ! perform SCF for block diagonal ALMOs
147 CALL almo_scf_main(qs_env, almo_scf_env)
148
149 ! allow electron delocalization
150 CALL almo_scf_delocalization(qs_env, almo_scf_env)
151
152 ! construct NLMOs
153 CALL construct_nlmos(qs_env, almo_scf_env)
154
155 ! electron correlation methods
156 !CALL almo_correlation_main(qs_env,almo_scf_env)
157
158 ! do post scf processing
159 CALL almo_scf_post(qs_env, almo_scf_env)
160
161 ! clean up the mess
162 CALL almo_scf_clean_up(almo_scf_env)
163
164 CALL timestop(handle)
165
166 END SUBROUTINE almo_entry_scf
167
168! **************************************************************************************************
169!> \brief Initialization of the almo_scf_env_type.
170!> \param qs_env ...
171!> \param almo_scf_env ...
172!> \param calc_forces ...
173!> \par History
174!> 2011.05 created [Rustam Z Khaliullin]
175!> 2018.09 smearing support [Ruben Staub]
176!> \author Rustam Z Khaliullin
177! **************************************************************************************************
178 SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
179 TYPE(qs_environment_type), POINTER :: qs_env
180 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
181 LOGICAL, INTENT(IN) :: calc_forces
182
183 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_init'
184
185 INTEGER :: ao, handle, i, iao, idomain, ispin, &
186 multip, naos, natoms, ndomains, nelec, &
187 nelec_a, nelec_b, nmols, nspins, &
188 unit_nr
189 TYPE(cp_logger_type), POINTER :: logger
190 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
191 TYPE(dft_control_type), POINTER :: dft_control
192 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
193 TYPE(section_vals_type), POINTER :: input
194
195 CALL timeset(routinen, handle)
196
197 ! define the output_unit
198 logger => cp_get_default_logger()
199 IF (logger%para_env%is_source()) THEN
200 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
201 ELSE
202 unit_nr = -1
203 END IF
204
205 ! set optimizers' types
206 almo_scf_env%opt_block_diag_diis%optimizer_type = optimizer_diis
207 almo_scf_env%opt_block_diag_pcg%optimizer_type = optimizer_pcg
208 almo_scf_env%opt_xalmo_diis%optimizer_type = optimizer_diis
209 almo_scf_env%opt_xalmo_pcg%optimizer_type = optimizer_pcg
210 almo_scf_env%opt_xalmo_trustr%optimizer_type = optimizer_trustr
211 almo_scf_env%opt_nlmo_pcg%optimizer_type = optimizer_pcg
212 almo_scf_env%opt_block_diag_trustr%optimizer_type = optimizer_trustr
213 almo_scf_env%opt_xalmo_newton_pcg_solver%optimizer_type = optimizer_lin_eq_pcg
214
215 ! get info from the qs_env
216 CALL get_qs_env(qs_env, &
217 nelectron_total=almo_scf_env%nelectrons_total, &
218 matrix_s=matrix_s, &
219 dft_control=dft_control, &
220 molecule_set=molecule_set, &
221 input=input, &
222 has_unit_metric=almo_scf_env%orthogonal_basis, &
223 para_env=almo_scf_env%para_env, &
224 blacs_env=almo_scf_env%blacs_env, &
225 nelectron_spin=almo_scf_env%nelectrons_spin)
226 CALL almo_scf_env%para_env%retain()
227 CALL almo_scf_env%blacs_env%retain()
228
229 ! copy basic quantities
230 almo_scf_env%nspins = dft_control%nspins
231 almo_scf_env%nmolecules = SIZE(molecule_set)
232 CALL dbcsr_get_info(matrix_s(1)%matrix, &
233 nfullrows_total=almo_scf_env%naos, nblkrows_total=almo_scf_env%natoms)
234
235 !! retrieve smearing parameters, and check compatibility of methods requested
236 almo_scf_env%smear = dft_control%smear
237 IF (almo_scf_env%smear) THEN
238 CALL cite_reference(staub2019)
239 IF ((almo_scf_env%almo_update_algorithm .NE. almo_scf_diag) .OR. &
240 ((almo_scf_env%deloc_method .NE. almo_deloc_none) .AND. &
241 (almo_scf_env%xalmo_update_algorithm .NE. almo_scf_diag))) THEN
242 cpabort("ALMO smearing is currently implemented for DIAG algorithm only")
243 END IF
244 IF (qs_env%scf_control%smear%method .NE. smear_fermi_dirac) THEN
245 cpabort("Only Fermi-Dirac smearing is currently compatible with ALMO")
246 END IF
247 almo_scf_env%smear_e_temp = qs_env%scf_control%smear%electronic_temperature
248 IF ((almo_scf_env%mat_distr_aos .NE. almo_mat_distr_molecular) .OR. &
249 (almo_scf_env%domain_layout_mos .NE. almo_domain_layout_molecular)) THEN
250 cpabort("ALMO smearing was designed to work with molecular fragments only")
251 END IF
252 END IF
253
254 ! convenient local varibales
255 nspins = almo_scf_env%nspins
256 nmols = almo_scf_env%nmolecules
257 natoms = almo_scf_env%natoms
258 naos = almo_scf_env%naos
259
260 ! Define groups: either atomic or molecular
261 IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN
262 almo_scf_env%ndomains = almo_scf_env%nmolecules
263 ELSE
264 almo_scf_env%ndomains = almo_scf_env%natoms
265 END IF
266
267 ! allocate domain descriptors
268 ndomains = almo_scf_env%ndomains
269 ALLOCATE (almo_scf_env%domain_index_of_atom(natoms))
270 ALLOCATE (almo_scf_env%domain_index_of_ao(naos))
271 ALLOCATE (almo_scf_env%first_atom_of_domain(ndomains))
272 ALLOCATE (almo_scf_env%last_atom_of_domain(ndomains))
273 ALLOCATE (almo_scf_env%nbasis_of_domain(ndomains))
274 ALLOCATE (almo_scf_env%nocc_of_domain(ndomains, nspins)) !! with smearing, nb of available orbitals for occupation
275 ALLOCATE (almo_scf_env%real_ne_of_domain(ndomains, nspins)) !! with smearing, nb of fully-occupied orbitals
276 ALLOCATE (almo_scf_env%nvirt_full_of_domain(ndomains, nspins))
277 ALLOCATE (almo_scf_env%nvirt_of_domain(ndomains, nspins))
278 ALLOCATE (almo_scf_env%nvirt_disc_of_domain(ndomains, nspins))
279 ALLOCATE (almo_scf_env%mu_of_domain(ndomains, nspins))
280 ALLOCATE (almo_scf_env%cpu_of_domain(ndomains))
281 ALLOCATE (almo_scf_env%charge_of_domain(ndomains))
282 ALLOCATE (almo_scf_env%multiplicity_of_domain(ndomains))
283
284 ! fill out domain descriptors and group descriptors
285 IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN
286 ! get domain info from molecule_set
287 CALL get_molecule_set_info(molecule_set, &
288 atom_to_mol=almo_scf_env%domain_index_of_atom, &
289 mol_to_first_atom=almo_scf_env%first_atom_of_domain, &
290 mol_to_last_atom=almo_scf_env%last_atom_of_domain, &
291 mol_to_nelectrons=almo_scf_env%nocc_of_domain(1:ndomains, 1), &
292 mol_to_nbasis=almo_scf_env%nbasis_of_domain, &
293 mol_to_charge=almo_scf_env%charge_of_domain, &
294 mol_to_multiplicity=almo_scf_env%multiplicity_of_domain)
295 ! calculate number of alpha and beta occupied orbitals from
296 ! the number of electrons and multiplicity of each molecule
297 ! Na + Nb = Ne
298 ! Na - Nb = Mult - 1 (assume Na > Nb as we do not have more info from get_molecule_set_info)
299 DO idomain = 1, ndomains
300 nelec = almo_scf_env%nocc_of_domain(idomain, 1)
301 multip = almo_scf_env%multiplicity_of_domain(idomain)
302 nelec_a = (nelec + multip - 1)/2
303 nelec_b = nelec - nelec_a
304 !! Initializing an occupation-rescaling trick if smearing is on
305 IF (almo_scf_env%smear) THEN
306 cpwarn_if(multip .GT. 1, "BEWARE: Non singlet state detected, treating it as closed-shell")
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 CALL dbcsr_filter(almo_scf_env%matrix_p_blk(ispin), &
619 almo_scf_env%eps_filter)
620 END DO ! ispin
621
622 ! obtain orbitals from the density matrix
623 ! (the current version of ALMO SCF needs orbitals)
624 CALL almo_scf_p_blk_to_t_blk(almo_scf_env, ionic=.false.)
625
626 CASE (restart_guess)
627
628 project_name = logger%iter_info%project_name
629
630 DO ispin = 1, nspins
631 WRITE (file_name, '(A,I0,A)') trim(project_name)//"_ALMO_SPIN_", ispin, "_RESTART.mo"
632 CALL dbcsr_get_info(almo_scf_env%matrix_t_blk(ispin), distribution=dist)
633 CALL dbcsr_binary_read(file_name, distribution=dist, matrix_new=almo_scf_env%matrix_t_blk(ispin))
634 cs_pos = dbcsr_checksum(almo_scf_env%matrix_t_blk(ispin), pos=.true.)
635 IF (unit_nr > 0) THEN
636 WRITE (unit_nr, '(T2,A,E20.8)') "Read restart ALMO "//trim(file_name)//" with checksum: ", cs_pos
637 END IF
638 END DO
639 END SELECT
640
641 ELSE !aspc_guess
642
643 CALL cite_reference(kolafa2004)
644 CALL cite_reference(kuhne2007)
645
646 naspc = min(almo_scf_env%almo_history%istore, almo_scf_env%almo_history%nstore)
647 IF (unit_nr > 0) THEN
648 WRITE (unit_nr, fmt="(/,T2,A,/,/,T3,A,I0)") &
649 "Parameters for the always stable predictor-corrector (ASPC) method:", &
650 "ASPC order: ", naspc
651 END IF
652
653 DO ispin = 1, nspins
654
655 ! extrapolation
656 DO iaspc = 1, naspc
657 istore = mod(almo_scf_env%almo_history%istore - iaspc, almo_scf_env%almo_history%nstore) + 1
658 alpha = (-1.0_dp)**(iaspc + 1)*real(iaspc, kind=dp)* &
659 binomial(2*naspc, naspc - iaspc)/binomial(2*naspc - 2, naspc - 1)
660 IF (unit_nr > 0) THEN
661 WRITE (unit_nr, fmt="(T3,A2,I0,A4,F10.6)") &
662 "B(", iaspc, ") = ", alpha
663 END IF
664 IF (iaspc == 1) THEN
665 CALL dbcsr_copy(almo_scf_env%matrix_t_blk(ispin), &
666 almo_scf_env%almo_history%matrix_t(ispin), &
667 keep_sparsity=.true.)
668 CALL dbcsr_scale(almo_scf_env%matrix_t_blk(ispin), alpha)
669 ELSE
670 CALL dbcsr_multiply("N", "N", alpha, &
671 almo_scf_env%almo_history%matrix_p_up_down(ispin, istore), &
672 almo_scf_env%almo_history%matrix_t(ispin), &
673 1.0_dp, almo_scf_env%matrix_t_blk(ispin), &
674 retain_sparsity=.true.)
675 END IF
676 END DO !iaspc
677
678 END DO !ispin
679
680 END IF !aspc_guess?
681
682 DO ispin = 1, nspins
683
684 CALL orthogonalize_mos(ket=almo_scf_env%matrix_t_blk(ispin), &
685 overlap=almo_scf_env%matrix_sigma_blk(ispin), &
686 metric=almo_scf_env%matrix_s_blk(1), &
687 retain_locality=.true., &
688 only_normalize=.false., &
689 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
690 eps_filter=almo_scf_env%eps_filter, &
691 order_lanczos=almo_scf_env%order_lanczos, &
692 eps_lanczos=almo_scf_env%eps_lanczos, &
693 max_iter_lanczos=almo_scf_env%max_iter_lanczos)
694
695 !! Application of an occupation-rescaling trick for smearing, if requested
696 IF (almo_scf_env%smear) THEN
697 CALL almo_scf_t_rescaling(matrix_t=almo_scf_env%matrix_t_blk(ispin), &
698 mo_energies=almo_scf_env%mo_energies(:, ispin), &
699 mu_of_domain=almo_scf_env%mu_of_domain(:, ispin), &
700 real_ne_of_domain=almo_scf_env%real_ne_of_domain(:, ispin), &
701 spin_kts=almo_scf_env%kTS(ispin), &
702 smear_e_temp=almo_scf_env%smear_e_temp, &
703 ndomains=almo_scf_env%ndomains, &
704 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin))
705 END IF
706
707 CALL almo_scf_t_to_proj(t=almo_scf_env%matrix_t_blk(ispin), &
708 p=almo_scf_env%matrix_p(ispin), &
709 eps_filter=almo_scf_env%eps_filter, &
710 orthog_orbs=.false., &
711 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
712 s=almo_scf_env%matrix_s(1), &
713 sigma=almo_scf_env%matrix_sigma(ispin), &
714 sigma_inv=almo_scf_env%matrix_sigma_inv(ispin), &
715 use_guess=.false., &
716 smear=almo_scf_env%smear, &
717 algorithm=almo_scf_env%sigma_inv_algorithm, &
718 eps_lanczos=almo_scf_env%eps_lanczos, &
719 max_iter_lanczos=almo_scf_env%max_iter_lanczos, &
720 inv_eps_factor=almo_scf_env%matrix_iter_eps_error_factor, &
721 para_env=almo_scf_env%para_env, &
722 blacs_env=almo_scf_env%blacs_env)
723
724 END DO
725
726 ! compute dm from the projector(s)
727 IF (nspins == 1) THEN
728 CALL dbcsr_scale(almo_scf_env%matrix_p(1), 2.0_dp)
729 !! Rescaling electronic entropy contribution by spin_factor
730 IF (almo_scf_env%smear) THEN
731 almo_scf_env%kTS(1) = almo_scf_env%kTS(1)*2.0_dp
732 END IF
733 END IF
734
735 IF (almo_scf_env%smear) THEN
736 kts_sum = sum(almo_scf_env%kTS)
737 ELSE
738 kts_sum = 0.0_dp
739 END IF
740
741 CALL almo_dm_to_almo_ks(qs_env, &
742 almo_scf_env%matrix_p, &
743 almo_scf_env%matrix_ks, &
744 energy, &
745 almo_scf_env%eps_filter, &
746 almo_scf_env%mat_distr_aos, &
747 smear=almo_scf_env%smear, &
748 kts_sum=kts_sum)
749
750 IF (unit_nr > 0) THEN
751 IF (almo_scf_env%almo_scf_guess .EQ. molecular_guess) THEN
752 WRITE (unit_nr, '(T2,A38,F40.10)') "Single-molecule energy:", &
753 sum(mscfg_env%energy_of_frag)
754 END IF
755 WRITE (unit_nr, '(T2,A38,F40.10)') "Energy of the initial guess:", energy
756 WRITE (unit_nr, '()')
757 END IF
758
759 CALL timestop(handle)
760
761 END SUBROUTINE almo_scf_initial_guess
762
763! **************************************************************************************************
764!> \brief store a history of matrices for later use in almo_scf_initial_guess
765!> \param almo_scf_env ...
766!> \par History
767!> 2016.11 created [Rustam Z Khaliullin]
768!> \author Rustam Khaliullin
769! **************************************************************************************************
770 SUBROUTINE almo_scf_store_extrapolation_data(almo_scf_env)
771 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
772
773 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_store_extrapolation_data'
774
775 INTEGER :: handle, ispin, istore, unit_nr
776 LOGICAL :: delocalization_uses_extrapolation
777 TYPE(cp_logger_type), POINTER :: logger
778 TYPE(dbcsr_type) :: matrix_no_tmp1, matrix_no_tmp2, &
779 matrix_no_tmp3, matrix_no_tmp4
780
781 CALL timeset(routinen, handle)
782
783 ! get a useful output_unit
784 logger => cp_get_default_logger()
785 IF (logger%para_env%is_source()) THEN
786 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
787 ELSE
788 unit_nr = -1
789 END IF
790
791 IF (almo_scf_env%almo_history%nstore > 0) THEN
792
793 almo_scf_env%almo_history%istore = almo_scf_env%almo_history%istore + 1
794
795 DO ispin = 1, SIZE(almo_scf_env%matrix_t_blk)
796
797 istore = mod(almo_scf_env%almo_history%istore - 1, almo_scf_env%almo_history%nstore) + 1
798
799 IF (almo_scf_env%almo_history%istore == 1) THEN
800 CALL dbcsr_create(almo_scf_env%almo_history%matrix_t(ispin), &
801 template=almo_scf_env%matrix_t_blk(ispin), &
802 matrix_type=dbcsr_type_no_symmetry)
803 END IF
804 CALL dbcsr_copy(almo_scf_env%almo_history%matrix_t(ispin), &
805 almo_scf_env%matrix_t_blk(ispin))
806
807 IF (almo_scf_env%almo_history%istore <= almo_scf_env%almo_history%nstore) THEN
808 CALL dbcsr_create(almo_scf_env%almo_history%matrix_p_up_down(ispin, istore), &
809 template=almo_scf_env%matrix_s(1), &
810 matrix_type=dbcsr_type_no_symmetry)
811 END IF
812
813 CALL dbcsr_create(matrix_no_tmp1, template=almo_scf_env%matrix_t_blk(ispin), &
814 matrix_type=dbcsr_type_no_symmetry)
815 CALL dbcsr_create(matrix_no_tmp2, template=almo_scf_env%matrix_t_blk(ispin), &
816 matrix_type=dbcsr_type_no_symmetry)
817
818 ! compute contra-covariant density matrix
819 CALL dbcsr_multiply("N", "N", 1.0_dp, almo_scf_env%matrix_s(1), &
820 almo_scf_env%matrix_t_blk(ispin), &
821 0.0_dp, matrix_no_tmp1, &
822 filter_eps=almo_scf_env%eps_filter)
823 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_no_tmp1, &
824 almo_scf_env%matrix_sigma_inv_0deloc(ispin), &
825 0.0_dp, matrix_no_tmp2, &
826 filter_eps=almo_scf_env%eps_filter)
827 CALL dbcsr_multiply("N", "T", 1.0_dp, &
828 almo_scf_env%matrix_t_blk(ispin), &
829 matrix_no_tmp2, &
830 0.0_dp, almo_scf_env%almo_history%matrix_p_up_down(ispin, istore), &
831 filter_eps=almo_scf_env%eps_filter)
832
833 CALL dbcsr_release(matrix_no_tmp1)
834 CALL dbcsr_release(matrix_no_tmp2)
835
836 END DO
837
838 END IF
839
840 ! exrapolate xalmos?
841 delocalization_uses_extrapolation = &
842 .NOT. ((almo_scf_env%deloc_method .EQ. almo_deloc_none) .OR. &
843 (almo_scf_env%deloc_method .EQ. almo_deloc_xalmo_1diag))
844 IF (almo_scf_env%xalmo_history%nstore > 0 .AND. &
845 delocalization_uses_extrapolation) THEN
846
847 almo_scf_env%xalmo_history%istore = almo_scf_env%xalmo_history%istore + 1
848
849 DO ispin = 1, SIZE(almo_scf_env%matrix_t)
850
851 istore = mod(almo_scf_env%xalmo_history%istore - 1, almo_scf_env%xalmo_history%nstore) + 1
852
853 IF (almo_scf_env%xalmo_history%istore == 1) THEN
854 CALL dbcsr_create(almo_scf_env%xalmo_history%matrix_t(ispin), &
855 template=almo_scf_env%matrix_t(ispin), &
856 matrix_type=dbcsr_type_no_symmetry)
857 END IF
858 CALL dbcsr_copy(almo_scf_env%xalmo_history%matrix_t(ispin), &
859 almo_scf_env%matrix_t(ispin))
860
861 IF (almo_scf_env%xalmo_history%istore <= almo_scf_env%xalmo_history%nstore) THEN
862 !CALL dbcsr_init(almo_scf_env%xalmo_history%matrix_x(ispin, istore))
863 !CALL dbcsr_create(almo_scf_env%xalmo_history%matrix_x(ispin, istore), &
864 ! template=almo_scf_env%matrix_t(ispin), &
865 ! matrix_type=dbcsr_type_no_symmetry)
866 CALL dbcsr_create(almo_scf_env%xalmo_history%matrix_p_up_down(ispin, istore), &
867 template=almo_scf_env%matrix_s(1), &
868 matrix_type=dbcsr_type_no_symmetry)
869 END IF
870
871 CALL dbcsr_create(matrix_no_tmp3, template=almo_scf_env%matrix_t(ispin), &
872 matrix_type=dbcsr_type_no_symmetry)
873 CALL dbcsr_create(matrix_no_tmp4, template=almo_scf_env%matrix_t(ispin), &
874 matrix_type=dbcsr_type_no_symmetry)
875
876 ! compute contra-covariant density matrix
877 CALL dbcsr_multiply("N", "N", 1.0_dp, almo_scf_env%matrix_s(1), &
878 almo_scf_env%matrix_t(ispin), &
879 0.0_dp, matrix_no_tmp3, &
880 filter_eps=almo_scf_env%eps_filter)
881 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_no_tmp3, &
882 almo_scf_env%matrix_sigma_inv(ispin), &
883 0.0_dp, matrix_no_tmp4, &
884 filter_eps=almo_scf_env%eps_filter)
885 CALL dbcsr_multiply("N", "T", 1.0_dp, &
886 almo_scf_env%matrix_t(ispin), &
887 matrix_no_tmp4, &
888 0.0_dp, almo_scf_env%xalmo_history%matrix_p_up_down(ispin, istore), &
889 filter_eps=almo_scf_env%eps_filter)
890
891 ! store the difference between t and t0
892 !CALL dbcsr_copy(almo_scf_env%xalmo_history%matrix_x(ispin, istore),&
893 ! almo_scf_env%matrix_t(ispin))
894 !CALL dbcsr_add(almo_scf_env%xalmo_history%matrix_x(ispin, istore),&
895 ! almo_scf_env%matrix_t_blk(ispin),1.0_dp,-1.0_dp)
896
897 CALL dbcsr_release(matrix_no_tmp3)
898 CALL dbcsr_release(matrix_no_tmp4)
899
900 END DO
901
902 END IF
903
904 CALL timestop(handle)
905
906 END SUBROUTINE almo_scf_store_extrapolation_data
907
908! **************************************************************************************************
909!> \brief Prints out a short summary about the ALMO SCF job
910!> \param almo_scf_env ...
911!> \param unit_nr ...
912!> \par History
913!> 2011.10 created [Rustam Z Khaliullin]
914!> \author Rustam Z Khaliullin
915! **************************************************************************************************
916 SUBROUTINE almo_scf_print_job_info(almo_scf_env, unit_nr)
917
918 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
919 INTEGER, INTENT(IN) :: unit_nr
920
921 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_print_job_info'
922
923 CHARACTER(len=13) :: neig_string
924 CHARACTER(len=33) :: deloc_method_string
925 INTEGER :: handle, idomain, index1_prev, sum_temp
926 INTEGER, ALLOCATABLE, DIMENSION(:) :: nneighbors
927
928 CALL timeset(routinen, handle)
929
930 IF (unit_nr > 0) THEN
931 WRITE (unit_nr, '()')
932 WRITE (unit_nr, '(T2,A,A,A)') repeat("-", 32), " ALMO SETTINGS ", repeat("-", 32)
933
934 WRITE (unit_nr, '(T2,A,T48,E33.3)') "eps_filter:", almo_scf_env%eps_filter
935
936 IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_skip) THEN
937 WRITE (unit_nr, '(T2,A)') "skip optimization of block-diagonal ALMOs"
938 ELSE
939 WRITE (unit_nr, '(T2,A)') "optimization of block-diagonal ALMOs:"
940 SELECT CASE (almo_scf_env%almo_update_algorithm)
941 CASE (almo_scf_diag)
942 ! the DIIS algorith is the only choice for the diagonlaization-based algorithm
943 CALL print_optimizer_options(almo_scf_env%opt_block_diag_diis, unit_nr)
944 CASE (almo_scf_pcg)
945 ! print out PCG options
946 CALL print_optimizer_options(almo_scf_env%opt_block_diag_pcg, unit_nr)
947 CASE (almo_scf_trustr)
948 ! print out TRUST REGION options
949 CALL print_optimizer_options(almo_scf_env%opt_block_diag_trustr, unit_nr)
950 END SELECT
951 END IF
952
953 SELECT CASE (almo_scf_env%deloc_method)
954 CASE (almo_deloc_none)
955 deloc_method_string = "NONE"
956 CASE (almo_deloc_x)
957 deloc_method_string = "FULL_X"
958 CASE (almo_deloc_scf)
959 deloc_method_string = "FULL_SCF"
960 CASE (almo_deloc_x_then_scf)
961 deloc_method_string = "FULL_X_THEN_SCF"
962 CASE (almo_deloc_xalmo_1diag)
963 deloc_method_string = "XALMO_1DIAG"
964 CASE (almo_deloc_xalmo_x)
965 deloc_method_string = "XALMO_X"
966 CASE (almo_deloc_xalmo_scf)
967 deloc_method_string = "XALMO_SCF"
968 END SELECT
969 WRITE (unit_nr, '(T2,A,T48,A33)') "delocalization:", trim(deloc_method_string)
970
971 IF (almo_scf_env%deloc_method .NE. almo_deloc_none) THEN
972
973 SELECT CASE (almo_scf_env%deloc_method)
974 CASE (almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf)
975 WRITE (unit_nr, '(T2,A,T48,A33)') "delocalization cutoff radius:", &
976 "infinite"
977 deloc_method_string = "FULL_X_THEN_SCF"
978 CASE (almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf)
979 WRITE (unit_nr, '(T2,A,T48,F33.5)') "XALMO cutoff radius:", &
980 almo_scf_env%quencher_r0_factor
981 END SELECT
982
983 IF (almo_scf_env%deloc_method .EQ. almo_deloc_xalmo_1diag) THEN
984 ! print nothing because no actual optimization is done
985 ELSE
986 WRITE (unit_nr, '(T2,A)') "optimization of extended orbitals:"
987 SELECT CASE (almo_scf_env%xalmo_update_algorithm)
988 CASE (almo_scf_diag)
989 CALL print_optimizer_options(almo_scf_env%opt_xalmo_diis, unit_nr)
990 CASE (almo_scf_trustr)
991 CALL print_optimizer_options(almo_scf_env%opt_xalmo_trustr, unit_nr)
992 CASE (almo_scf_pcg)
993 CALL print_optimizer_options(almo_scf_env%opt_xalmo_pcg, unit_nr)
994 END SELECT
995 END IF
996
997 END IF
998
999 !SELECT CASE(almo_scf_env%domain_layout_mos)
1000 !CASE(almo_domain_layout_orbital)
1001 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Delocalization constraints","ORBITAL"
1002 !CASE(almo_domain_layout_atomic)
1003 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Delocalization constraints","ATOMIC"
1004 !CASE(almo_domain_layout_molecular)
1005 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Delocalization constraints","MOLECULAR"
1006 !END SELECT
1007
1008 !SELECT CASE(almo_scf_env%domain_layout_aos)
1009 !CASE(almo_domain_layout_atomic)
1010 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Basis function domains","ATOMIC"
1011 !CASE(almo_domain_layout_molecular)
1012 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Basis function domains","MOLECULAR"
1013 !END SELECT
1014
1015 !SELECT CASE(almo_scf_env%mat_distr_aos)
1016 !CASE(almo_mat_distr_atomic)
1017 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Parallel distribution for AOs","ATOMIC"
1018 !CASE(almo_mat_distr_molecular)
1019 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Parallel distribution for AOs","MOLECULAR"
1020 !END SELECT
1021
1022 !SELECT CASE(almo_scf_env%mat_distr_mos)
1023 !CASE(almo_mat_distr_atomic)
1024 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Parallel distribution for MOs","ATOMIC"
1025 !CASE(almo_mat_distr_molecular)
1026 ! WRITE(unit_nr,'(T2,A,T48,A33)') "Parallel distribution for MOs","MOLECULAR"
1027 !END SELECT
1028
1029 ! print fragment's statistics
1030 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
1031 WRITE (unit_nr, '(T2,A,T48,I33)') "Total fragments:", &
1032 almo_scf_env%ndomains
1033
1034 sum_temp = sum(almo_scf_env%nbasis_of_domain(:))
1035 WRITE (unit_nr, '(T2,A,T53,I5,F9.2,I5,I9)') &
1036 "Basis set size per fragment (min, av, max, total):", &
1037 minval(almo_scf_env%nbasis_of_domain(:)), &
1038 (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1039 maxval(almo_scf_env%nbasis_of_domain(:)), &
1040 sum_temp
1041 !WRITE (unit_nr, '(T2,I13,F13.3,I13,I13)') &
1042 ! MINVAL(almo_scf_env%nbasis_of_domain(:)), &
1043 ! (1.0_dp*sum_temp) / almo_scf_env%ndomains, &
1044 ! MAXVAL(almo_scf_env%nbasis_of_domain(:)), &
1045 ! sum_temp
1046
1047 sum_temp = sum(almo_scf_env%nocc_of_domain(:, :))
1048 WRITE (unit_nr, '(T2,A,T53,I5,F9.2,I5,I9)') &
1049 "Occupied MOs per fragment (min, av, max, total):", &
1050 minval(sum(almo_scf_env%nocc_of_domain, dim=2)), &
1051 (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1052 maxval(sum(almo_scf_env%nocc_of_domain, dim=2)), &
1053 sum_temp
1054 !WRITE (unit_nr, '(T2,I13,F13.3,I13,I13)') &
1055 ! MINVAL( SUM(almo_scf_env%nocc_of_domain, DIM=2) ), &
1056 ! (1.0_dp*sum_temp) / almo_scf_env%ndomains, &
1057 ! MAXVAL( SUM(almo_scf_env%nocc_of_domain, DIM=2) ), &
1058 ! sum_temp
1059
1060 sum_temp = sum(almo_scf_env%nvirt_of_domain(:, :))
1061 WRITE (unit_nr, '(T2,A,T53,I5,F9.2,I5,I9)') &
1062 "Virtual MOs per fragment (min, av, max, total):", &
1063 minval(sum(almo_scf_env%nvirt_of_domain, dim=2)), &
1064 (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1065 maxval(sum(almo_scf_env%nvirt_of_domain, dim=2)), &
1066 sum_temp
1067 !WRITE (unit_nr, '(T2,I13,F13.3,I13,I13)') &
1068 ! MINVAL( SUM(almo_scf_env%nvirt_of_domain, DIM=2) ), &
1069 ! (1.0_dp*sum_temp) / almo_scf_env%ndomains, &
1070 ! MAXVAL( SUM(almo_scf_env%nvirt_of_domain, DIM=2) ), &
1071 ! sum_temp
1072
1073 sum_temp = sum(almo_scf_env%charge_of_domain(:))
1074 WRITE (unit_nr, '(T2,A,T53,I5,F9.2,I5,I9)') &
1075 "Charges per fragment (min, av, max, total):", &
1076 minval(almo_scf_env%charge_of_domain(:)), &
1077 (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1078 maxval(almo_scf_env%charge_of_domain(:)), &
1079 sum_temp
1080 !WRITE (unit_nr, '(T2,I13,F13.3,I13,I13)') &
1081 ! MINVAL(almo_scf_env%charge_of_domain(:)), &
1082 ! (1.0_dp*sum_temp) / almo_scf_env%ndomains, &
1083 ! MAXVAL(almo_scf_env%charge_of_domain(:)), &
1084 ! sum_temp
1085
1086 ! compute the number of neighbors of each fragment
1087 ALLOCATE (nneighbors(almo_scf_env%ndomains))
1088
1089 DO idomain = 1, almo_scf_env%ndomains
1090
1091 IF (idomain .EQ. 1) THEN
1092 index1_prev = 1
1093 ELSE
1094 index1_prev = almo_scf_env%domain_map(1)%index1(idomain - 1)
1095 END IF
1096
1097 SELECT CASE (almo_scf_env%deloc_method)
1098 CASE (almo_deloc_none)
1099 nneighbors(idomain) = 0
1100 CASE (almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf)
1101 nneighbors(idomain) = almo_scf_env%ndomains - 1 ! minus self
1102 CASE (almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf)
1103 nneighbors(idomain) = almo_scf_env%domain_map(1)%index1(idomain) - index1_prev - 1 ! minus self
1104 CASE DEFAULT
1105 nneighbors(idomain) = -1
1106 END SELECT
1107
1108 END DO ! cycle over domains
1109
1110 sum_temp = sum(nneighbors(:))
1111 WRITE (unit_nr, '(T2,A,T53,I5,F9.2,I5,I9)') &
1112 "Deloc. neighbors of fragment (min, av, max, total):", &
1113 minval(nneighbors(:)), &
1114 (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1115 maxval(nneighbors(:)), &
1116 sum_temp
1117
1118 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
1119 WRITE (unit_nr, '()')
1120
1121 IF (almo_scf_env%ndomains .LE. 64) THEN
1122
1123 ! print fragment info
1124 WRITE (unit_nr, '(T2,A10,A13,A13,A13,A13,A13)') &
1125 "Fragment", "Basis Set", "Occupied", "Virtual", "Charge", "Deloc Neig" !,"Discarded Virt"
1126 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
1127 DO idomain = 1, almo_scf_env%ndomains
1128
1129 SELECT CASE (almo_scf_env%deloc_method)
1130 CASE (almo_deloc_none)
1131 neig_string = "NONE"
1132 CASE (almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf)
1133 neig_string = "ALL"
1134 CASE (almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf)
1135 WRITE (neig_string, '(I13)') nneighbors(idomain)
1136 CASE DEFAULT
1137 neig_string = "N/A"
1138 END SELECT
1139
1140 WRITE (unit_nr, '(T2,I10,I13,I13,I13,I13,A13)') &
1141 idomain, almo_scf_env%nbasis_of_domain(idomain), &
1142 sum(almo_scf_env%nocc_of_domain(idomain, :)), &
1143 sum(almo_scf_env%nvirt_of_domain(idomain, :)), &
1144 !SUM(almo_scf_env%nvirt_disc_of_domain(idomain,:)),&
1145 almo_scf_env%charge_of_domain(idomain), &
1146 adjustr(trim(neig_string))
1147
1148 END DO ! cycle over domains
1149
1150 SELECT CASE (almo_scf_env%deloc_method)
1151 CASE (almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf)
1152
1153 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
1154
1155 ! print fragment neighbors
1156 WRITE (unit_nr, '(T2,A78)') &
1157 "Neighbor lists (including self)"
1158 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
1159 DO idomain = 1, almo_scf_env%ndomains
1160
1161 IF (idomain .EQ. 1) THEN
1162 index1_prev = 1
1163 ELSE
1164 index1_prev = almo_scf_env%domain_map(1)%index1(idomain - 1)
1165 END IF
1166
1167 WRITE (unit_nr, '(T2,I10,":")') idomain
1168 WRITE (unit_nr, '(T12,11I6)') &
1169 almo_scf_env%domain_map(1)%pairs &
1170 (index1_prev:almo_scf_env%domain_map(1)%index1(idomain) - 1, 1) ! includes self
1171
1172 END DO ! cycle over domains
1173
1174 END SELECT
1175
1176 ELSE ! too big to print details for each fragment
1177
1178 WRITE (unit_nr, '(T2,A)') "The system is too big to print details for each fragment."
1179
1180 END IF ! how many fragments?
1181
1182 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
1183
1184 WRITE (unit_nr, '()')
1185
1186 DEALLOCATE (nneighbors)
1187
1188 END IF ! unit_nr > 0
1189
1190 CALL timestop(handle)
1191
1192 END SUBROUTINE almo_scf_print_job_info
1193
1194! **************************************************************************************************
1195!> \brief Initializes the ALMO SCF copy of the AO overlap matrix
1196!> and all necessary functions (sqrt, inverse...)
1197!> \param matrix_s ...
1198!> \param almo_scf_env ...
1199!> \par History
1200!> 2011.06 created [Rustam Z Khaliullin]
1201!> \author Rustam Z Khaliullin
1202! **************************************************************************************************
1203 SUBROUTINE almo_scf_init_ao_overlap(matrix_s, almo_scf_env)
1204 TYPE(dbcsr_type), INTENT(IN) :: matrix_s
1205 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1206
1207 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_init_ao_overlap'
1208
1209 INTEGER :: handle, unit_nr
1210 TYPE(cp_logger_type), POINTER :: logger
1211
1212 CALL timeset(routinen, handle)
1213
1214 ! get a useful output_unit
1215 logger => cp_get_default_logger()
1216 IF (logger%para_env%is_source()) THEN
1217 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1218 ELSE
1219 unit_nr = -1
1220 END IF
1221
1222 ! make almo copy of S
1223 ! also copy S to S_blk (i.e. to S with the domain structure imposed)
1224 IF (almo_scf_env%orthogonal_basis) THEN
1225 CALL dbcsr_set(almo_scf_env%matrix_s(1), 0.0_dp)
1226 CALL dbcsr_add_on_diag(almo_scf_env%matrix_s(1), 1.0_dp)
1227 CALL dbcsr_set(almo_scf_env%matrix_s_blk(1), 0.0_dp)
1228 CALL dbcsr_add_on_diag(almo_scf_env%matrix_s_blk(1), 1.0_dp)
1229 ELSE
1230 CALL matrix_qs_to_almo(matrix_s, almo_scf_env%matrix_s(1), almo_scf_env%mat_distr_aos)
1231 CALL dbcsr_copy(almo_scf_env%matrix_s_blk(1), &
1232 almo_scf_env%matrix_s(1), keep_sparsity=.true.)
1233 END IF
1234
1235 CALL dbcsr_filter(almo_scf_env%matrix_s(1), almo_scf_env%eps_filter)
1236 CALL dbcsr_filter(almo_scf_env%matrix_s_blk(1), almo_scf_env%eps_filter)
1237
1238 IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_diag) THEN
1239 CALL matrix_sqrt_newton_schulz(almo_scf_env%matrix_s_blk_sqrt(1), &
1240 almo_scf_env%matrix_s_blk_sqrt_inv(1), &
1241 almo_scf_env%matrix_s_blk(1), &
1242 threshold=almo_scf_env%eps_filter, &
1243 order=almo_scf_env%order_lanczos, &
1244 !order=0, &
1245 eps_lanczos=almo_scf_env%eps_lanczos, &
1246 max_iter_lanczos=almo_scf_env%max_iter_lanczos)
1247 ELSE IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_dm_sign) THEN
1248 CALL invert_hotelling(almo_scf_env%matrix_s_blk_inv(1), &
1249 almo_scf_env%matrix_s_blk(1), &
1250 threshold=almo_scf_env%eps_filter, &
1251 filter_eps=almo_scf_env%eps_filter)
1252 END IF
1253
1254 CALL timestop(handle)
1255
1256 END SUBROUTINE almo_scf_init_ao_overlap
1257
1258! **************************************************************************************************
1259!> \brief Selects the subroutine for the optimization of block-daigonal ALMOs.
1260!> Keep it short and clean.
1261!> \param qs_env ...
1262!> \param almo_scf_env ...
1263!> \par History
1264!> 2011.11 created [Rustam Z Khaliullin]
1265!> \author Rustam Z Khaliullin
1266! **************************************************************************************************
1267 SUBROUTINE almo_scf_main(qs_env, almo_scf_env)
1268 TYPE(qs_environment_type), POINTER :: qs_env
1269 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1270
1271 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_main'
1272
1273 INTEGER :: handle, ispin, unit_nr
1274 TYPE(cp_logger_type), POINTER :: logger
1275
1276 CALL timeset(routinen, handle)
1277
1278 ! get a useful output_unit
1279 logger => cp_get_default_logger()
1280 IF (logger%para_env%is_source()) THEN
1281 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1282 ELSE
1283 unit_nr = -1
1284 END IF
1285
1286 SELECT CASE (almo_scf_env%almo_update_algorithm)
1287 CASE (almo_scf_pcg, almo_scf_trustr, almo_scf_skip)
1288
1289 SELECT CASE (almo_scf_env%almo_update_algorithm)
1290 CASE (almo_scf_pcg)
1291
1292 ! ALMO PCG optimizer as a special case of XALMO PCG
1293 CALL almo_scf_xalmo_pcg(qs_env=qs_env, &
1294 almo_scf_env=almo_scf_env, &
1295 optimizer=almo_scf_env%opt_block_diag_pcg, &
1296 quench_t=almo_scf_env%quench_t_blk, &
1297 matrix_t_in=almo_scf_env%matrix_t_blk, &
1298 matrix_t_out=almo_scf_env%matrix_t_blk, &
1299 assume_t0_q0x=.false., &
1300 perturbation_only=.false., &
1301 special_case=xalmo_case_block_diag)
1302
1303 CASE (almo_scf_trustr)
1304
1305 CALL almo_scf_xalmo_trustr(qs_env=qs_env, &
1306 almo_scf_env=almo_scf_env, &
1307 optimizer=almo_scf_env%opt_block_diag_trustr, &
1308 quench_t=almo_scf_env%quench_t_blk, &
1309 matrix_t_in=almo_scf_env%matrix_t_blk, &
1310 matrix_t_out=almo_scf_env%matrix_t_blk, &
1311 perturbation_only=.false., &
1312 special_case=xalmo_case_block_diag)
1313
1314 END SELECT
1315
1316 DO ispin = 1, almo_scf_env%nspins
1317 CALL orthogonalize_mos(ket=almo_scf_env%matrix_t_blk(ispin), &
1318 overlap=almo_scf_env%matrix_sigma_blk(ispin), &
1319 metric=almo_scf_env%matrix_s_blk(1), &
1320 retain_locality=.true., &
1321 only_normalize=.false., &
1322 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
1323 eps_filter=almo_scf_env%eps_filter, &
1324 order_lanczos=almo_scf_env%order_lanczos, &
1325 eps_lanczos=almo_scf_env%eps_lanczos, &
1326 max_iter_lanczos=almo_scf_env%max_iter_lanczos)
1327 END DO
1328
1329 CASE (almo_scf_diag)
1330
1331 ! mixing/DIIS optimizer
1332 CALL almo_scf_block_diagonal(qs_env, almo_scf_env, &
1333 almo_scf_env%opt_block_diag_diis)
1334
1335 END SELECT
1336
1337 ! we might need a copy of the converged KS and sigma_inv
1338 DO ispin = 1, almo_scf_env%nspins
1339 CALL dbcsr_copy(almo_scf_env%matrix_ks_0deloc(ispin), &
1340 almo_scf_env%matrix_ks(ispin))
1341 CALL dbcsr_copy(almo_scf_env%matrix_sigma_inv_0deloc(ispin), &
1342 almo_scf_env%matrix_sigma_inv(ispin))
1343 END DO
1344
1345 CALL timestop(handle)
1346
1347 END SUBROUTINE almo_scf_main
1348
1349! **************************************************************************************************
1350!> \brief selects various post scf routines
1351!> \param qs_env ...
1352!> \param almo_scf_env ...
1353!> \par History
1354!> 2011.06 created [Rustam Z Khaliullin]
1355!> \author Rustam Z Khaliullin
1356! **************************************************************************************************
1357 SUBROUTINE almo_scf_delocalization(qs_env, almo_scf_env)
1358
1359 TYPE(qs_environment_type), POINTER :: qs_env
1360 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1361
1362 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_delocalization'
1363
1364 INTEGER :: handle, ispin, unit_nr
1365 LOGICAL :: almo_experimental
1366 TYPE(cp_logger_type), POINTER :: logger
1367 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: no_quench
1368 TYPE(optimizer_options_type) :: arbitrary_optimizer
1369
1370 CALL timeset(routinen, handle)
1371
1372 ! get a useful output_unit
1373 logger => cp_get_default_logger()
1374 IF (logger%para_env%is_source()) THEN
1375 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1376 ELSE
1377 unit_nr = -1
1378 END IF
1379
1380 ! create a local optimizer that handles XALMO DIIS
1381 ! the options of this optimizer are arbitrary because
1382 ! XALMO DIIS SCF does not converge for yet unknown reasons and
1383 ! currently used in the code to get perturbative estimates only
1384 arbitrary_optimizer%optimizer_type = optimizer_diis
1385 arbitrary_optimizer%max_iter = 3
1386 arbitrary_optimizer%eps_error = 1.0e-6_dp
1387 arbitrary_optimizer%ndiis = 2
1388
1389 SELECT CASE (almo_scf_env%deloc_method)
1390 CASE (almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf)
1391
1392 ! RZK-warning hack into the quenched routine:
1393 ! create a quench matrix with all-all-all blocks 1.0
1394 ! it is a waste of memory but since matrices are distributed
1395 ! we can tolerate it for now
1396 ALLOCATE (no_quench(almo_scf_env%nspins))
1397 CALL dbcsr_create(no_quench(1), &
1398 template=almo_scf_env%matrix_t(1), &
1399 matrix_type=dbcsr_type_no_symmetry)
1400 CALL dbcsr_reserve_all_blocks(no_quench(1))
1401 CALL dbcsr_set(no_quench(1), 1.0_dp)
1402 IF (almo_scf_env%nspins .GT. 1) THEN
1403 DO ispin = 2, almo_scf_env%nspins
1404 CALL dbcsr_create(no_quench(ispin), &
1405 template=almo_scf_env%matrix_t(1), &
1406 matrix_type=dbcsr_type_no_symmetry)
1407 CALL dbcsr_copy(no_quench(ispin), no_quench(1))
1408 END DO
1409 END IF
1410
1411 END SELECT
1412
1413 SELECT CASE (almo_scf_env%deloc_method)
1414 CASE (almo_deloc_none, almo_deloc_scf)
1415
1416 DO ispin = 1, almo_scf_env%nspins
1417 CALL dbcsr_copy(almo_scf_env%matrix_t(ispin), &
1418 almo_scf_env%matrix_t_blk(ispin))
1419 END DO
1420
1421 CASE (almo_deloc_x, almo_deloc_xk, almo_deloc_x_then_scf)
1422
1423 !!!! RZK-warning a whole class of delocalization methods
1424 !!!! are commented out at the moment because some of their
1425 !!!! routines have not been thoroughly tested.
1426
1427 !!!! if we have virtuals pre-optimize and truncate them
1428 !!!IF (almo_scf_env%need_virtuals) THEN
1429 !!! SELECT CASE (almo_scf_env%deloc_truncate_virt)
1430 !!! CASE (virt_full)
1431 !!! ! simply copy virtual orbitals from matrix_v_full_blk to matrix_v_blk
1432 !!! DO ispin=1,almo_scf_env%nspins
1433 !!! CALL dbcsr_copy(almo_scf_env%matrix_v_blk(ispin),&
1434 !!! almo_scf_env%matrix_v_full_blk(ispin))
1435 !!! ENDDO
1436 !!! CASE (virt_number,virt_occ_size)
1437 !!! CALL split_v_blk(almo_scf_env)
1438 !!! !CALL truncate_subspace_v_blk(qs_env,almo_scf_env)
1439 !!! CASE DEFAULT
1440 !!! CPErrorMessage(cp_failure_level,routineP,"illegal method for virtual space truncation")
1441 !!! CPPrecondition(.FALSE.,cp_failure_level,routineP,failure)
1442 !!! END SELECT
1443 !!!ENDIF
1444 !!!CALL harris_foulkes_correction(qs_env,almo_scf_env)
1445
1446 IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_pcg) THEN
1447
1448 CALL almo_scf_xalmo_pcg(qs_env=qs_env, &
1449 almo_scf_env=almo_scf_env, &
1450 optimizer=almo_scf_env%opt_xalmo_pcg, &
1451 quench_t=no_quench, &
1452 matrix_t_in=almo_scf_env%matrix_t_blk, &
1453 matrix_t_out=almo_scf_env%matrix_t, &
1454 assume_t0_q0x=(almo_scf_env%xalmo_trial_wf .EQ. xalmo_trial_r0_out), &
1455 perturbation_only=.true., &
1456 special_case=xalmo_case_fully_deloc)
1457
1458 ELSE IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_trustr) THEN
1459
1460 CALL almo_scf_xalmo_trustr(qs_env=qs_env, &
1461 almo_scf_env=almo_scf_env, &
1462 optimizer=almo_scf_env%opt_xalmo_trustr, &
1463 quench_t=no_quench, &
1464 matrix_t_in=almo_scf_env%matrix_t_blk, &
1465 matrix_t_out=almo_scf_env%matrix_t, &
1466 perturbation_only=.true., &
1467 special_case=xalmo_case_fully_deloc)
1468
1469 ELSE
1470
1471 cpabort("Other algorithms do not exist")
1472
1473 END IF
1474
1475 CASE (almo_deloc_xalmo_1diag)
1476
1477 IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_diag) THEN
1478
1479 almo_scf_env%perturbative_delocalization = .true.
1480 DO ispin = 1, almo_scf_env%nspins
1481 CALL dbcsr_copy(almo_scf_env%matrix_t(ispin), &
1482 almo_scf_env%matrix_t_blk(ispin))
1483 END DO
1484 CALL almo_scf_xalmo_eigensolver(qs_env, almo_scf_env, &
1485 arbitrary_optimizer)
1486
1487 ELSE
1488
1489 cpabort("Other algorithms do not exist")
1490
1491 END IF
1492
1493 CASE (almo_deloc_xalmo_x)
1494
1495 IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_pcg) THEN
1496
1497 CALL almo_scf_xalmo_pcg(qs_env=qs_env, &
1498 almo_scf_env=almo_scf_env, &
1499 optimizer=almo_scf_env%opt_xalmo_pcg, &
1500 quench_t=almo_scf_env%quench_t, &
1501 matrix_t_in=almo_scf_env%matrix_t_blk, &
1502 matrix_t_out=almo_scf_env%matrix_t, &
1503 assume_t0_q0x=(almo_scf_env%xalmo_trial_wf .EQ. xalmo_trial_r0_out), &
1504 perturbation_only=.true., &
1505 special_case=xalmo_case_normal)
1506
1507 ELSE IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_trustr) THEN
1508
1509 CALL almo_scf_xalmo_trustr(qs_env=qs_env, &
1510 almo_scf_env=almo_scf_env, &
1511 optimizer=almo_scf_env%opt_xalmo_trustr, &
1512 quench_t=almo_scf_env%quench_t, &
1513 matrix_t_in=almo_scf_env%matrix_t_blk, &
1514 matrix_t_out=almo_scf_env%matrix_t, &
1515 perturbation_only=.true., &
1516 special_case=xalmo_case_normal)
1517
1518 ELSE
1519
1520 cpabort("Other algorithms do not exist")
1521
1522 END IF
1523
1524 CASE (almo_deloc_xalmo_scf)
1525
1526 IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_diag) THEN
1527
1528 cpabort("Should not be here: convergence will fail!")
1529
1530 almo_scf_env%perturbative_delocalization = .false.
1531 DO ispin = 1, almo_scf_env%nspins
1532 CALL dbcsr_copy(almo_scf_env%matrix_t(ispin), &
1533 almo_scf_env%matrix_t_blk(ispin))
1534 END DO
1535 CALL almo_scf_xalmo_eigensolver(qs_env, almo_scf_env, &
1536 arbitrary_optimizer)
1537
1538 ELSE IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_pcg) THEN
1539
1540 CALL almo_scf_xalmo_pcg(qs_env=qs_env, &
1541 almo_scf_env=almo_scf_env, &
1542 optimizer=almo_scf_env%opt_xalmo_pcg, &
1543 quench_t=almo_scf_env%quench_t, &
1544 matrix_t_in=almo_scf_env%matrix_t_blk, &
1545 matrix_t_out=almo_scf_env%matrix_t, &
1546 assume_t0_q0x=(almo_scf_env%xalmo_trial_wf .EQ. xalmo_trial_r0_out), &
1547 perturbation_only=.false., &
1548 special_case=xalmo_case_normal)
1549
1550 ! RZK-warning THIS IS A HACK TO GET ORBITAL ENERGIES
1551 almo_experimental = .false.
1552 IF (almo_experimental) THEN
1553 almo_scf_env%perturbative_delocalization = .true.
1554 !DO ispin=1,almo_scf_env%nspins
1555 ! CALL dbcsr_copy(almo_scf_env%matrix_t(ispin),&
1556 ! almo_scf_env%matrix_t_blk(ispin))
1557 !ENDDO
1558 CALL almo_scf_xalmo_eigensolver(qs_env, almo_scf_env, &
1559 arbitrary_optimizer)
1560 END IF ! experimental
1561
1562 ELSE IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_trustr) THEN
1563
1564 CALL almo_scf_xalmo_trustr(qs_env=qs_env, &
1565 almo_scf_env=almo_scf_env, &
1566 optimizer=almo_scf_env%opt_xalmo_trustr, &
1567 quench_t=almo_scf_env%quench_t, &
1568 matrix_t_in=almo_scf_env%matrix_t_blk, &
1569 matrix_t_out=almo_scf_env%matrix_t, &
1570 perturbation_only=.false., &
1571 special_case=xalmo_case_normal)
1572
1573 ELSE
1574
1575 cpabort("Other algorithms do not exist")
1576
1577 END IF
1578
1579 CASE DEFAULT
1580
1581 cpabort("Illegal delocalization method")
1582
1583 END SELECT
1584
1585 SELECT CASE (almo_scf_env%deloc_method)
1586 CASE (almo_deloc_scf, almo_deloc_x_then_scf)
1587
1588 IF (almo_scf_env%deloc_truncate_virt .NE. virt_full) THEN
1589 cpabort("full scf is NYI for truncated virtual space")
1590 END IF
1591
1592 IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_pcg) THEN
1593
1594 CALL almo_scf_xalmo_pcg(qs_env=qs_env, &
1595 almo_scf_env=almo_scf_env, &
1596 optimizer=almo_scf_env%opt_xalmo_pcg, &
1597 quench_t=no_quench, &
1598 matrix_t_in=almo_scf_env%matrix_t, &
1599 matrix_t_out=almo_scf_env%matrix_t, &
1600 assume_t0_q0x=.false., &
1601 perturbation_only=.false., &
1602 special_case=xalmo_case_fully_deloc)
1603
1604 ELSE IF (almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_trustr) THEN
1605
1606 CALL almo_scf_xalmo_trustr(qs_env=qs_env, &
1607 almo_scf_env=almo_scf_env, &
1608 optimizer=almo_scf_env%opt_xalmo_trustr, &
1609 quench_t=no_quench, &
1610 matrix_t_in=almo_scf_env%matrix_t, &
1611 matrix_t_out=almo_scf_env%matrix_t, &
1612 perturbation_only=.false., &
1613 special_case=xalmo_case_fully_deloc)
1614
1615 ELSE
1616
1617 cpabort("Other algorithms do not exist")
1618
1619 END IF
1620
1621 END SELECT
1622
1623 ! clean up
1624 SELECT CASE (almo_scf_env%deloc_method)
1625 CASE (almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf)
1626 DO ispin = 1, almo_scf_env%nspins
1627 CALL dbcsr_release(no_quench(ispin))
1628 END DO
1629 DEALLOCATE (no_quench)
1630 END SELECT
1631
1632 CALL timestop(handle)
1633
1634 END SUBROUTINE almo_scf_delocalization
1635
1636! **************************************************************************************************
1637!> \brief orbital localization
1638!> \param qs_env ...
1639!> \param almo_scf_env ...
1640!> \par History
1641!> 2018.09 created [Ziling Luo]
1642!> \author Ziling Luo
1643! **************************************************************************************************
1644 SUBROUTINE construct_nlmos(qs_env, almo_scf_env)
1645
1646 TYPE(qs_environment_type), POINTER :: qs_env
1647 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1648
1649 INTEGER :: ispin
1650
1651 IF (almo_scf_env%construct_nlmos) THEN
1652
1653 DO ispin = 1, almo_scf_env%nspins
1654
1655 CALL orthogonalize_mos(ket=almo_scf_env%matrix_t(ispin), &
1656 overlap=almo_scf_env%matrix_sigma(ispin), &
1657 metric=almo_scf_env%matrix_s(1), &
1658 retain_locality=.false., &
1659 only_normalize=.false., &
1660 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
1661 eps_filter=almo_scf_env%eps_filter, &
1662 order_lanczos=almo_scf_env%order_lanczos, &
1663 eps_lanczos=almo_scf_env%eps_lanczos, &
1664 max_iter_lanczos=almo_scf_env%max_iter_lanczos)
1665 END DO
1666
1667 CALL construct_nlmos_wrapper(qs_env, almo_scf_env, virtuals=.false.)
1668
1669 IF (almo_scf_env%opt_nlmo_pcg%opt_penalty%virtual_nlmos) THEN
1670 CALL construct_virtuals(almo_scf_env)
1671 CALL construct_nlmos_wrapper(qs_env, almo_scf_env, virtuals=.true.)
1672 END IF
1673
1674 IF (almo_scf_env%opt_nlmo_pcg%opt_penalty%compactification_filter_start .GT. 0.0_dp) THEN
1675 CALL nlmo_compactification(qs_env, almo_scf_env, almo_scf_env%matrix_t)
1676 END IF
1677
1678 END IF
1679
1680 END SUBROUTINE construct_nlmos
1681
1682! **************************************************************************************************
1683!> \brief Calls NLMO optimization
1684!> \param qs_env ...
1685!> \param almo_scf_env ...
1686!> \param virtuals ...
1687!> \par History
1688!> 2019.10 created [Ziling Luo]
1689!> \author Ziling Luo
1690! **************************************************************************************************
1691 SUBROUTINE construct_nlmos_wrapper(qs_env, almo_scf_env, virtuals)
1692
1693 TYPE(qs_environment_type), POINTER :: qs_env
1694 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1695 LOGICAL, INTENT(IN) :: virtuals
1696
1697 REAL(kind=dp) :: det_diff, prev_determinant
1698
1699 almo_scf_env%overlap_determinant = 1.0
1700 ! KEEP: initial_vol_coeff = almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength
1701 almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength = &
1702 -1.0_dp*almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength !NEW1
1703
1704 ! loop over the strength of the orthogonalization penalty
1705 prev_determinant = 10.0_dp
1706 DO WHILE (almo_scf_env%overlap_determinant .GT. almo_scf_env%opt_nlmo_pcg%opt_penalty%final_determinant)
1707
1708 IF (.NOT. virtuals) THEN
1709 CALL almo_scf_construct_nlmos(qs_env=qs_env, &
1710 optimizer=almo_scf_env%opt_nlmo_pcg, &
1711 matrix_s=almo_scf_env%matrix_s(1), &
1712 matrix_mo_in=almo_scf_env%matrix_t, &
1713 matrix_mo_out=almo_scf_env%matrix_t, &
1714 template_matrix_sigma=almo_scf_env%matrix_sigma_inv, &
1715 overlap_determinant=almo_scf_env%overlap_determinant, &
1716 mat_distr_aos=almo_scf_env%mat_distr_aos, &
1717 virtuals=virtuals, &
1718 eps_filter=almo_scf_env%eps_filter)
1719 ELSE
1720 CALL almo_scf_construct_nlmos(qs_env=qs_env, &
1721 optimizer=almo_scf_env%opt_nlmo_pcg, &
1722 matrix_s=almo_scf_env%matrix_s(1), &
1723 matrix_mo_in=almo_scf_env%matrix_v, &
1724 matrix_mo_out=almo_scf_env%matrix_v, &
1725 template_matrix_sigma=almo_scf_env%matrix_sigma_vv, &
1726 overlap_determinant=almo_scf_env%overlap_determinant, &
1727 mat_distr_aos=almo_scf_env%mat_distr_aos, &
1728 virtuals=virtuals, &
1729 eps_filter=almo_scf_env%eps_filter)
1730
1731 END IF
1732
1733 det_diff = prev_determinant - almo_scf_env%overlap_determinant
1734 almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength = &
1735 almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength/ &
1736 abs(almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength_dec_factor)
1737
1738 IF (det_diff < almo_scf_env%opt_nlmo_pcg%opt_penalty%determinant_tolerance) THEN
1739 EXIT
1740 END IF
1741 prev_determinant = almo_scf_env%overlap_determinant
1742
1743 END DO
1744
1745 END SUBROUTINE construct_nlmos_wrapper
1746
1747! **************************************************************************************************
1748!> \brief Construct virtual orbitals
1749!> \param almo_scf_env ...
1750!> \par History
1751!> 2019.10 created [Ziling Luo]
1752!> \author Ziling Luo
1753! **************************************************************************************************
1754 SUBROUTINE construct_virtuals(almo_scf_env)
1755
1756 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1757
1758 INTEGER :: ispin, n
1759 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
1760 TYPE(dbcsr_type) :: tempnv1, tempvocc1, tempvocc2, tempvv1, &
1761 tempvv2
1762
1763 DO ispin = 1, almo_scf_env%nspins
1764
1765 CALL dbcsr_create(tempnv1, &
1766 template=almo_scf_env%matrix_v(ispin), &
1767 matrix_type=dbcsr_type_no_symmetry)
1768 CALL dbcsr_create(tempvocc1, &
1769 template=almo_scf_env%matrix_vo(ispin), &
1770 matrix_type=dbcsr_type_no_symmetry)
1771 CALL dbcsr_create(tempvocc2, &
1772 template=almo_scf_env%matrix_vo(ispin), &
1773 matrix_type=dbcsr_type_no_symmetry)
1774 CALL dbcsr_create(tempvv1, &
1775 template=almo_scf_env%matrix_sigma_vv(ispin), &
1776 matrix_type=dbcsr_type_no_symmetry)
1777 CALL dbcsr_create(tempvv2, &
1778 template=almo_scf_env%matrix_sigma_vv(ispin), &
1779 matrix_type=dbcsr_type_no_symmetry)
1780
1781 ! Generate random virtual matrix
1782 CALL dbcsr_init_random(almo_scf_env%matrix_v(ispin), &
1783 keep_sparsity=.false.)
1784
1785 ! Project the orbital subspace out
1786 CALL dbcsr_multiply("N", "N", 1.0_dp, &
1787 almo_scf_env%matrix_s(1), &
1788 almo_scf_env%matrix_v(ispin), &
1789 0.0_dp, tempnv1, &
1790 filter_eps=almo_scf_env%eps_filter)
1791
1792 CALL dbcsr_multiply("T", "N", 1.0_dp, &
1793 tempnv1, &
1794 almo_scf_env%matrix_t(ispin), &
1795 0.0_dp, tempvocc1, &
1796 filter_eps=almo_scf_env%eps_filter)
1797
1798 CALL dbcsr_multiply("N", "N", 1.0_dp, &
1799 tempvocc1, &
1800 almo_scf_env%matrix_sigma_inv(ispin), &
1801 0.0_dp, tempvocc2, &
1802 filter_eps=almo_scf_env%eps_filter)
1803
1804 CALL dbcsr_multiply("N", "T", 1.0_dp, &
1805 almo_scf_env%matrix_t(ispin), &
1806 tempvocc2, &
1807 0.0_dp, tempnv1, &
1808 filter_eps=almo_scf_env%eps_filter)
1809
1810 CALL dbcsr_add(almo_scf_env%matrix_v(ispin), tempnv1, 1.0_dp, -1.0_dp)
1811
1812 ! compute VxV overlap
1813 CALL dbcsr_multiply("N", "N", 1.0_dp, &
1814 almo_scf_env%matrix_s(1), &
1815 almo_scf_env%matrix_v(ispin), &
1816 0.0_dp, tempnv1, &
1817 filter_eps=almo_scf_env%eps_filter)
1818
1819 CALL dbcsr_multiply("T", "N", 1.0_dp, &
1820 almo_scf_env%matrix_v(ispin), &
1821 tempnv1, &
1822 0.0_dp, tempvv1, &
1823 filter_eps=almo_scf_env%eps_filter)
1824
1825 CALL orthogonalize_mos(ket=almo_scf_env%matrix_v(ispin), &
1826 overlap=tempvv1, &
1827 metric=almo_scf_env%matrix_s(1), &
1828 retain_locality=.false., &
1829 only_normalize=.false., &
1830 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
1831 eps_filter=almo_scf_env%eps_filter, &
1832 order_lanczos=almo_scf_env%order_lanczos, &
1833 eps_lanczos=almo_scf_env%eps_lanczos, &
1834 max_iter_lanczos=almo_scf_env%max_iter_lanczos)
1835
1836 ! compute VxV block of the KS matrix
1837 CALL dbcsr_multiply("N", "N", 1.0_dp, &
1838 almo_scf_env%matrix_ks(ispin), &
1839 almo_scf_env%matrix_v(ispin), &
1840 0.0_dp, tempnv1, &
1841 filter_eps=almo_scf_env%eps_filter)
1842
1843 CALL dbcsr_multiply("T", "N", 1.0_dp, &
1844 almo_scf_env%matrix_v(ispin), &
1845 tempnv1, &
1846 0.0_dp, tempvv1, &
1847 filter_eps=almo_scf_env%eps_filter)
1848
1849 CALL dbcsr_get_info(tempvv1, nfullrows_total=n)
1850 ALLOCATE (eigenvalues(n))
1851 CALL cp_dbcsr_syevd(tempvv1, tempvv2, &
1852 eigenvalues, &
1853 para_env=almo_scf_env%para_env, &
1854 blacs_env=almo_scf_env%blacs_env)
1855 DEALLOCATE (eigenvalues)
1856
1857 CALL dbcsr_multiply("N", "N", 1.0_dp, &
1858 almo_scf_env%matrix_v(ispin), &
1859 tempvv2, &
1860 0.0_dp, tempnv1, &
1861 filter_eps=almo_scf_env%eps_filter)
1862
1863 CALL dbcsr_copy(almo_scf_env%matrix_v(ispin), tempnv1)
1864
1865 CALL dbcsr_release(tempnv1)
1866 CALL dbcsr_release(tempvocc1)
1867 CALL dbcsr_release(tempvocc2)
1868 CALL dbcsr_release(tempvv1)
1869 CALL dbcsr_release(tempvv2)
1870
1871 END DO
1872
1873 END SUBROUTINE construct_virtuals
1874
1875! **************************************************************************************************
1876!> \brief Compactify (set small blocks to zero) orbitals
1877!> \param qs_env ...
1878!> \param almo_scf_env ...
1879!> \param matrix ...
1880!> \par History
1881!> 2019.10 created [Ziling Luo]
1882!> \author Ziling Luo
1883! **************************************************************************************************
1884 SUBROUTINE nlmo_compactification(qs_env, almo_scf_env, matrix)
1885
1886 TYPE(qs_environment_type), POINTER :: qs_env
1887 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
1888 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:), &
1889 INTENT(IN) :: matrix
1890
1891 INTEGER :: iblock_col, iblock_col_size, iblock_row, &
1892 iblock_row_size, icol, irow, ispin, &
1893 ncols, nrows, nspins, unit_nr
1894 LOGICAL :: element_by_element
1895 REAL(kind=dp) :: energy, eps_local, eps_start, &
1896 max_element, spin_factor
1897 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: occ, retained
1898 REAL(kind=dp), DIMENSION(:, :), POINTER :: data_p
1899 TYPE(cp_logger_type), POINTER :: logger
1900 TYPE(dbcsr_iterator_type) :: iter
1901 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_p_tmp, matrix_t_tmp
1902 TYPE(mp_comm_type) :: group
1903
1904 ! define the output_unit
1905 logger => cp_get_default_logger()
1906 IF (logger%para_env%is_source()) THEN
1907 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1908 ELSE
1909 unit_nr = -1
1910 END IF
1911
1912 nspins = SIZE(matrix)
1913 element_by_element = .false.
1914
1915 IF (nspins .EQ. 1) THEN
1916 spin_factor = 2.0_dp
1917 ELSE
1918 spin_factor = 1.0_dp
1919 END IF
1920
1921 ALLOCATE (matrix_t_tmp(nspins))
1922 ALLOCATE (matrix_p_tmp(nspins))
1923 ALLOCATE (retained(nspins))
1924 ALLOCATE (occ(2))
1925
1926 DO ispin = 1, nspins
1927
1928 ! init temporary storage
1929 CALL dbcsr_create(matrix_t_tmp(ispin), &
1930 template=matrix(ispin), &
1931 matrix_type=dbcsr_type_no_symmetry)
1932 CALL dbcsr_copy(matrix_t_tmp(ispin), matrix(ispin))
1933
1934 CALL dbcsr_create(matrix_p_tmp(ispin), &
1935 template=almo_scf_env%matrix_p(ispin), &
1936 matrix_type=dbcsr_type_no_symmetry)
1937 CALL dbcsr_copy(matrix_p_tmp(ispin), almo_scf_env%matrix_p(ispin))
1938
1939 END DO
1940
1941 IF (unit_nr > 0) THEN
1942 WRITE (unit_nr, *)
1943 WRITE (unit_nr, '(T2,A)') &
1944 "Energy dependence on the (block-by-block) filtering of the NLMO coefficients"
1945 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A13,A20,A20,A25)') &
1946 "EPS filter", "Occupation Alpha", "Occupation Beta", "Energy"
1947 END IF
1948
1949 eps_start = almo_scf_env%opt_nlmo_pcg%opt_penalty%compactification_filter_start
1950 eps_local = max(eps_start, 10e-14_dp)
1951
1952 DO
1953
1954 IF (eps_local > 0.11_dp) EXIT
1955
1956 DO ispin = 1, nspins
1957
1958 retained(ispin) = 0
1959 CALL dbcsr_work_create(matrix_t_tmp(ispin), work_mutable=.true.)
1960 CALL dbcsr_iterator_start(iter, matrix_t_tmp(ispin))
1961 DO WHILE (dbcsr_iterator_blocks_left(iter))
1962 CALL dbcsr_iterator_next_block(iter, iblock_row, iblock_col, data_p, &
1963 row_size=iblock_row_size, col_size=iblock_col_size)
1964 DO icol = 1, iblock_col_size
1965
1966 IF (element_by_element) THEN
1967
1968 DO irow = 1, iblock_row_size
1969 IF (abs(data_p(irow, icol)) .LT. eps_local) THEN
1970 data_p(irow, icol) = 0.0_dp
1971 ELSE
1972 retained(ispin) = retained(ispin) + 1
1973 END IF
1974 END DO
1975
1976 ELSE ! rows are blocked
1977
1978 max_element = 0.0_dp
1979 DO irow = 1, iblock_row_size
1980 IF (abs(data_p(irow, icol)) .GT. max_element) THEN
1981 max_element = abs(data_p(irow, icol))
1982 END IF
1983 END DO
1984 IF (max_element .LT. eps_local) THEN
1985 DO irow = 1, iblock_row_size
1986 data_p(irow, icol) = 0.0_dp
1987 END DO
1988 ELSE
1989 retained(ispin) = retained(ispin) + iblock_row_size
1990 END IF
1991
1992 END IF ! block rows?
1993 END DO ! icol
1994
1995 END DO ! iterator
1996 CALL dbcsr_iterator_stop(iter)
1997 CALL dbcsr_finalize(matrix_t_tmp(ispin))
1998 CALL dbcsr_filter(matrix_t_tmp(ispin), eps_local)
1999
2000 CALL dbcsr_get_info(matrix_t_tmp(ispin), group=group, &
2001 nfullrows_total=nrows, &
2002 nfullcols_total=ncols)
2003 CALL group%sum(retained(ispin))
2004
2005 !devide by the total no. elements
2006 occ(ispin) = retained(ispin)/nrows/ncols
2007
2008 ! compute the global projectors (for the density matrix)
2009 CALL almo_scf_t_to_proj( &
2010 t=matrix_t_tmp(ispin), &
2011 p=matrix_p_tmp(ispin), &
2012 eps_filter=almo_scf_env%eps_filter, &
2013 orthog_orbs=.false., &
2014 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
2015 s=almo_scf_env%matrix_s(1), &
2016 sigma=almo_scf_env%matrix_sigma(ispin), &
2017 sigma_inv=almo_scf_env%matrix_sigma_inv(ispin), &
2018 use_guess=.false., &
2019 algorithm=almo_scf_env%sigma_inv_algorithm, &
2020 inv_eps_factor=almo_scf_env%matrix_iter_eps_error_factor, &
2021 inverse_accelerator=almo_scf_env%order_lanczos, &
2022 eps_lanczos=almo_scf_env%eps_lanczos, &
2023 max_iter_lanczos=almo_scf_env%max_iter_lanczos, &
2024 para_env=almo_scf_env%para_env, &
2025 blacs_env=almo_scf_env%blacs_env)
2026
2027 ! compute dm from the projector(s)
2028 CALL dbcsr_scale(matrix_p_tmp(ispin), spin_factor)
2029
2030 END DO
2031
2032 ! the KS matrix is updated outside the spin loop
2033 CALL almo_dm_to_almo_ks(qs_env, &
2034 matrix_p_tmp, &
2035 almo_scf_env%matrix_ks, &
2036 energy, &
2037 almo_scf_env%eps_filter, &
2038 almo_scf_env%mat_distr_aos)
2039
2040 IF (nspins .LT. 2) occ(2) = occ(1)
2041 IF (unit_nr > 0) WRITE (unit_nr, '(T2,E13.3,F20.10,F20.10,F25.15)') &
2042 eps_local, occ(1), occ(2), energy
2043
2044 eps_local = 2.0_dp*eps_local
2045
2046 END DO
2047
2048 DO ispin = 1, nspins
2049
2050 CALL dbcsr_release(matrix_t_tmp(ispin))
2051 CALL dbcsr_release(matrix_p_tmp(ispin))
2052
2053 END DO
2054
2055 DEALLOCATE (matrix_t_tmp)
2056 DEALLOCATE (matrix_p_tmp)
2057 DEALLOCATE (occ)
2058 DEALLOCATE (retained)
2059
2060 END SUBROUTINE nlmo_compactification
2061
2062! *****************************************************************************
2063!> \brief after SCF we have the final density and KS matrices compute various
2064!> post-scf quantities
2065!> \param qs_env ...
2066!> \param almo_scf_env ...
2067!> \par History
2068!> 2015.03 created [Rustam Z. Khaliullin]
2069!> \author Rustam Z. Khaliullin
2070! **************************************************************************************************
2071 SUBROUTINE almo_scf_post(qs_env, almo_scf_env)
2072 TYPE(qs_environment_type), POINTER :: qs_env
2073 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
2074
2075 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_post'
2076
2077 INTEGER :: handle, ispin
2078 TYPE(cp_fm_type), POINTER :: mo_coeff
2079 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_w
2080 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_t_processed
2081 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
2082 TYPE(qs_scf_env_type), POINTER :: scf_env
2083
2084 CALL timeset(routinen, handle)
2085
2086 ! store matrices to speed up the next scf run
2087 CALL almo_scf_store_extrapolation_data(almo_scf_env)
2088
2089 ! orthogonalize orbitals before returning them to QS
2090 ALLOCATE (matrix_t_processed(almo_scf_env%nspins))
2091 !ALLOCATE (matrix_v_processed(almo_scf_env%nspins))
2092
2093 DO ispin = 1, almo_scf_env%nspins
2094
2095 CALL dbcsr_create(matrix_t_processed(ispin), &
2096 template=almo_scf_env%matrix_t(ispin), &
2097 matrix_type=dbcsr_type_no_symmetry)
2098
2099 CALL dbcsr_copy(matrix_t_processed(ispin), &
2100 almo_scf_env%matrix_t(ispin))
2101
2102 !CALL dbcsr_create(matrix_v_processed(ispin), &
2103 ! template=almo_scf_env%matrix_v(ispin), &
2104 ! matrix_type=dbcsr_type_no_symmetry)
2105
2106 !CALL dbcsr_copy(matrix_v_processed(ispin), &
2107 ! almo_scf_env%matrix_v(ispin))
2108
2109 IF (almo_scf_env%return_orthogonalized_mos) THEN
2110
2111 CALL orthogonalize_mos(ket=matrix_t_processed(ispin), &
2112 overlap=almo_scf_env%matrix_sigma(ispin), &
2113 metric=almo_scf_env%matrix_s(1), &
2114 retain_locality=.false., &
2115 only_normalize=.false., &
2116 nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
2117 eps_filter=almo_scf_env%eps_filter, &
2118 order_lanczos=almo_scf_env%order_lanczos, &
2119 eps_lanczos=almo_scf_env%eps_lanczos, &
2120 max_iter_lanczos=almo_scf_env%max_iter_lanczos, &
2121 smear=almo_scf_env%smear)
2122 END IF
2123
2124 END DO
2125
2126 !! RS-WARNING: If smearing ALMO is requested, rescaled fully-occupied orbitals are returned to QS
2127 !! RS-WARNING: Beware that QS will not be informed about electronic entropy.
2128 !! If you want a quick and dirty transfer to QS energy, uncomment the following hack:
2129 !! IF (almo_scf_env%smear) THEN
2130 !! qs_env%energy%kTS = 0.0_dp
2131 !! DO ispin = 1, almo_scf_env%nspins
2132 !! qs_env%energy%kTS = qs_env%energy%kTS + almo_scf_env%kTS(ispin)
2133 !! END DO
2134 !! END IF
2135
2136 ! return orbitals to QS
2137 NULLIFY (mos, mo_coeff, scf_env)
2138
2139 CALL get_qs_env(qs_env, mos=mos, scf_env=scf_env)
2140
2141 DO ispin = 1, almo_scf_env%nspins
2142 ! Currently only fm version of mo_set is usable.
2143 ! First transform the matrix_t to fm version
2144 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
2145 CALL copy_dbcsr_to_fm(matrix_t_processed(ispin), mo_coeff)
2146 CALL dbcsr_release(matrix_t_processed(ispin))
2147 END DO
2148 DO ispin = 1, almo_scf_env%nspins
2149 CALL dbcsr_release(matrix_t_processed(ispin))
2150 END DO
2151 DEALLOCATE (matrix_t_processed)
2152
2153 ! calculate post scf properties
2154 ! CALL almo_post_scf_compute_properties(qs_env, almo_scf_env)
2155 CALL almo_post_scf_compute_properties(qs_env)
2156
2157 ! compute the W matrix if associated
2158 IF (almo_scf_env%calc_forces) THEN
2159 CALL get_qs_env(qs_env, matrix_w=matrix_w)
2160 IF (ASSOCIATED(matrix_w)) THEN
2161 CALL calculate_w_matrix_almo(matrix_w, almo_scf_env)
2162 ELSE
2163 cpabort("Matrix W is needed but not associated")
2164 END IF
2165 END IF
2166
2167 CALL timestop(handle)
2168
2169 END SUBROUTINE almo_scf_post
2170
2171! **************************************************************************************************
2172!> \brief create various matrices
2173!> \param almo_scf_env ...
2174!> \param matrix_s0 ...
2175!> \par History
2176!> 2011.07 created [Rustam Z Khaliullin]
2177!> \author Rustam Z Khaliullin
2178! **************************************************************************************************
2179 SUBROUTINE almo_scf_env_create_matrices(almo_scf_env, matrix_s0)
2180
2181 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
2182 TYPE(dbcsr_type), INTENT(IN) :: matrix_s0
2183
2184 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_env_create_matrices'
2185
2186 INTEGER :: handle, ispin, nspins
2187
2188 CALL timeset(routinen, handle)
2189
2190 nspins = almo_scf_env%nspins
2191
2192 ! AO overlap matrix and its various functions
2193 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_s(1), &
2194 matrix_qs=matrix_s0, &
2195 almo_scf_env=almo_scf_env, &
2196 name_new="S", &
2197 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2198 symmetry_new=dbcsr_type_symmetric, &
2199 spin_key=0, &
2200 init_domains=.false.)
2201 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_s_blk(1), &
2202 matrix_qs=matrix_s0, &
2203 almo_scf_env=almo_scf_env, &
2204 name_new="S_BLK", &
2205 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2206 symmetry_new=dbcsr_type_symmetric, &
2207 spin_key=0, &
2208 init_domains=.true.)
2209 IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_diag) THEN
2210 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_s_blk_sqrt_inv(1), &
2211 matrix_qs=matrix_s0, &
2212 almo_scf_env=almo_scf_env, &
2213 name_new="S_BLK_SQRT_INV", &
2214 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2215 symmetry_new=dbcsr_type_symmetric, &
2216 spin_key=0, &
2217 init_domains=.true.)
2218 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_s_blk_sqrt(1), &
2219 matrix_qs=matrix_s0, &
2220 almo_scf_env=almo_scf_env, &
2221 name_new="S_BLK_SQRT", &
2222 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2223 symmetry_new=dbcsr_type_symmetric, &
2224 spin_key=0, &
2225 init_domains=.true.)
2226 ELSE IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_dm_sign) THEN
2227 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_s_blk_inv(1), &
2228 matrix_qs=matrix_s0, &
2229 almo_scf_env=almo_scf_env, &
2230 name_new="S_BLK_INV", &
2231 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2232 symmetry_new=dbcsr_type_symmetric, &
2233 spin_key=0, &
2234 init_domains=.true.)
2235 END IF
2236
2237 ! MO coeff matrices and their derivatives
2238 ALLOCATE (almo_scf_env%matrix_t_blk(nspins))
2239 ALLOCATE (almo_scf_env%quench_t_blk(nspins))
2240 ALLOCATE (almo_scf_env%matrix_err_blk(nspins))
2241 ALLOCATE (almo_scf_env%matrix_err_xx(nspins))
2242 ALLOCATE (almo_scf_env%matrix_sigma(nspins))
2243 ALLOCATE (almo_scf_env%matrix_sigma_inv(nspins))
2244 ALLOCATE (almo_scf_env%matrix_sigma_sqrt(nspins))
2245 ALLOCATE (almo_scf_env%matrix_sigma_sqrt_inv(nspins))
2246 ALLOCATE (almo_scf_env%matrix_sigma_blk(nspins))
2247 ALLOCATE (almo_scf_env%matrix_sigma_inv_0deloc(nspins))
2248 ALLOCATE (almo_scf_env%matrix_t(nspins))
2249 ALLOCATE (almo_scf_env%matrix_t_tr(nspins))
2250 DO ispin = 1, nspins
2251 ! create the blocked quencher
2252 CALL matrix_almo_create(matrix_new=almo_scf_env%quench_t_blk(ispin), &
2253 matrix_qs=matrix_s0, &
2254 almo_scf_env=almo_scf_env, &
2255 name_new="Q_BLK", &
2256 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), &
2257 symmetry_new=dbcsr_type_no_symmetry, &
2258 spin_key=ispin, &
2259 init_domains=.true.)
2260 ! create ALMO coefficient matrix
2261 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_t_blk(ispin), &
2262 matrix_qs=matrix_s0, &
2263 almo_scf_env=almo_scf_env, &
2264 name_new="T_BLK", &
2265 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), &
2266 symmetry_new=dbcsr_type_no_symmetry, &
2267 spin_key=ispin, &
2268 init_domains=.true.)
2269 ! create the error matrix
2270 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_err_blk(ispin), &
2271 matrix_qs=matrix_s0, &
2272 almo_scf_env=almo_scf_env, &
2273 name_new="ERR_BLK", &
2274 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2275 symmetry_new=dbcsr_type_no_symmetry, &
2276 spin_key=ispin, &
2277 init_domains=.true.)
2278 ! create the error matrix for the quenched ALMOs
2279 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_err_xx(ispin), &
2280 matrix_qs=matrix_s0, &
2281 almo_scf_env=almo_scf_env, &
2282 name_new="ERR_XX", &
2283 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), &
2284 symmetry_new=dbcsr_type_no_symmetry, &
2285 spin_key=ispin, &
2286 init_domains=.false.)
2287 ! create a matrix with dimensions of a transposed mo coefficient matrix
2288 ! it might be necessary to perform the correction step using cayley
2289 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_t_tr(ispin), &
2290 matrix_qs=matrix_s0, &
2291 almo_scf_env=almo_scf_env, &
2292 name_new="T_TR", &
2293 size_keys=(/almo_mat_dim_occ, almo_mat_dim_aobasis/), &
2294 symmetry_new=dbcsr_type_no_symmetry, &
2295 spin_key=ispin, &
2296 init_domains=.false.)
2297 ! create mo overlap matrix
2298 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_sigma(ispin), &
2299 matrix_qs=matrix_s0, &
2300 almo_scf_env=almo_scf_env, &
2301 name_new="SIG", &
2302 size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), &
2303 symmetry_new=dbcsr_type_symmetric, &
2304 spin_key=ispin, &
2305 init_domains=.false.)
2306 ! create blocked mo overlap matrix
2307 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_sigma_blk(ispin), &
2308 matrix_qs=matrix_s0, &
2309 almo_scf_env=almo_scf_env, &
2310 name_new="SIG_BLK", &
2311 size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), &
2312 symmetry_new=dbcsr_type_symmetric, &
2313 spin_key=ispin, &
2314 init_domains=.true.)
2315 ! create blocked inverse mo overlap matrix
2316 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_sigma_inv_0deloc(ispin), &
2317 matrix_qs=matrix_s0, &
2318 almo_scf_env=almo_scf_env, &
2319 name_new="SIGINV_BLK", &
2320 size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), &
2321 symmetry_new=dbcsr_type_symmetric, &
2322 spin_key=ispin, &
2323 init_domains=.true.)
2324 ! create inverse mo overlap matrix
2325 CALL matrix_almo_create( &
2326 matrix_new=almo_scf_env%matrix_sigma_inv(ispin), &
2327 matrix_qs=matrix_s0, &
2328 almo_scf_env=almo_scf_env, &
2329 name_new="SIGINV", &
2330 size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), &
2331 symmetry_new=dbcsr_type_symmetric, &
2332 spin_key=ispin, &
2333 init_domains=.false.)
2334 ! create various templates that will be necessary later
2335 CALL matrix_almo_create( &
2336 matrix_new=almo_scf_env%matrix_t(ispin), &
2337 matrix_qs=matrix_s0, &
2338 almo_scf_env=almo_scf_env, &
2339 name_new="T", &
2340 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), &
2341 symmetry_new=dbcsr_type_no_symmetry, &
2342 spin_key=ispin, &
2343 init_domains=.false.)
2344 CALL dbcsr_create(almo_scf_env%matrix_sigma_sqrt(ispin), &
2345 template=almo_scf_env%matrix_sigma(ispin), &
2346 matrix_type=dbcsr_type_no_symmetry)
2347 CALL dbcsr_create(almo_scf_env%matrix_sigma_sqrt_inv(ispin), &
2348 template=almo_scf_env%matrix_sigma(ispin), &
2349 matrix_type=dbcsr_type_no_symmetry)
2350 END DO
2351
2352 ! create virtual orbitals if necessary
2353 IF (almo_scf_env%need_virtuals) THEN
2354 ALLOCATE (almo_scf_env%matrix_v_blk(nspins))
2355 ALLOCATE (almo_scf_env%matrix_v_full_blk(nspins))
2356 ALLOCATE (almo_scf_env%matrix_v(nspins))
2357 ALLOCATE (almo_scf_env%matrix_vo(nspins))
2358 ALLOCATE (almo_scf_env%matrix_x(nspins))
2359 ALLOCATE (almo_scf_env%matrix_ov(nspins))
2360 ALLOCATE (almo_scf_env%matrix_ov_full(nspins))
2361 ALLOCATE (almo_scf_env%matrix_sigma_vv(nspins))
2362 ALLOCATE (almo_scf_env%matrix_sigma_vv_blk(nspins))
2363 ALLOCATE (almo_scf_env%matrix_sigma_vv_sqrt(nspins))
2364 ALLOCATE (almo_scf_env%matrix_sigma_vv_sqrt_inv(nspins))
2365 ALLOCATE (almo_scf_env%matrix_vv_full_blk(nspins))
2366
2367 IF (almo_scf_env%deloc_truncate_virt .NE. virt_full) THEN
2368 ALLOCATE (almo_scf_env%matrix_k_blk(nspins))
2369 ALLOCATE (almo_scf_env%matrix_k_blk_ones(nspins))
2370 ALLOCATE (almo_scf_env%matrix_k_tr(nspins))
2371 ALLOCATE (almo_scf_env%matrix_v_disc(nspins))
2372 ALLOCATE (almo_scf_env%matrix_v_disc_blk(nspins))
2373 ALLOCATE (almo_scf_env%matrix_ov_disc(nspins))
2374 ALLOCATE (almo_scf_env%matrix_vv_disc_blk(nspins))
2375 ALLOCATE (almo_scf_env%matrix_vv_disc(nspins))
2376 ALLOCATE (almo_scf_env%opt_k_t_dd(nspins))
2377 ALLOCATE (almo_scf_env%opt_k_t_rr(nspins))
2378 ALLOCATE (almo_scf_env%opt_k_denom(nspins))
2379 END IF
2380
2381 DO ispin = 1, nspins
2382 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_v_full_blk(ispin), &
2383 matrix_qs=matrix_s0, &
2384 almo_scf_env=almo_scf_env, &
2385 name_new="V_FULL_BLK", &
2386 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt_full/), &
2387 symmetry_new=dbcsr_type_no_symmetry, &
2388 spin_key=ispin, &
2389 init_domains=.false.)
2390 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_v_blk(ispin), &
2391 matrix_qs=matrix_s0, &
2392 almo_scf_env=almo_scf_env, &
2393 name_new="V_BLK", &
2394 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt/), &
2395 symmetry_new=dbcsr_type_no_symmetry, &
2396 spin_key=ispin, &
2397 init_domains=.false.)
2398 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_v(ispin), &
2399 matrix_qs=matrix_s0, &
2400 almo_scf_env=almo_scf_env, &
2401 name_new="V", &
2402 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt/), &
2403 symmetry_new=dbcsr_type_no_symmetry, &
2404 spin_key=ispin, &
2405 init_domains=.false.)
2406 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_ov_full(ispin), &
2407 matrix_qs=matrix_s0, &
2408 almo_scf_env=almo_scf_env, &
2409 name_new="OV_FULL", &
2410 size_keys=(/almo_mat_dim_occ, almo_mat_dim_virt_full/), &
2411 symmetry_new=dbcsr_type_no_symmetry, &
2412 spin_key=ispin, &
2413 init_domains=.false.)
2414 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_ov(ispin), &
2415 matrix_qs=matrix_s0, &
2416 almo_scf_env=almo_scf_env, &
2417 name_new="OV", &
2418 size_keys=(/almo_mat_dim_occ, almo_mat_dim_virt/), &
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_vo(ispin), &
2423 matrix_qs=matrix_s0, &
2424 almo_scf_env=almo_scf_env, &
2425 name_new="VO", &
2426 size_keys=(/almo_mat_dim_virt, almo_mat_dim_occ/), &
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_x(ispin), &
2431 matrix_qs=matrix_s0, &
2432 almo_scf_env=almo_scf_env, &
2433 name_new="VO", &
2434 size_keys=(/almo_mat_dim_virt, almo_mat_dim_occ/), &
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_sigma_vv(ispin), &
2439 matrix_qs=matrix_s0, &
2440 almo_scf_env=almo_scf_env, &
2441 name_new="SIG_VV", &
2442 size_keys=(/almo_mat_dim_virt, almo_mat_dim_virt/), &
2443 symmetry_new=dbcsr_type_symmetric, &
2444 spin_key=ispin, &
2445 init_domains=.false.)
2446 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_vv_full_blk(ispin), &
2447 matrix_qs=matrix_s0, &
2448 almo_scf_env=almo_scf_env, &
2449 name_new="VV_FULL_BLK", &
2450 size_keys=(/almo_mat_dim_virt_full, almo_mat_dim_virt_full/), &
2451 symmetry_new=dbcsr_type_no_symmetry, &
2452 spin_key=ispin, &
2453 init_domains=.true.)
2454 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_sigma_vv_blk(ispin), &
2455 matrix_qs=matrix_s0, &
2456 almo_scf_env=almo_scf_env, &
2457 name_new="SIG_VV_BLK", &
2458 size_keys=(/almo_mat_dim_virt, almo_mat_dim_virt/), &
2459 symmetry_new=dbcsr_type_symmetric, &
2460 spin_key=ispin, &
2461 init_domains=.true.)
2462 CALL dbcsr_create(almo_scf_env%matrix_sigma_vv_sqrt(ispin), &
2463 template=almo_scf_env%matrix_sigma_vv(ispin), &
2464 matrix_type=dbcsr_type_no_symmetry)
2465 CALL dbcsr_create(almo_scf_env%matrix_sigma_vv_sqrt_inv(ispin), &
2466 template=almo_scf_env%matrix_sigma_vv(ispin), &
2467 matrix_type=dbcsr_type_no_symmetry)
2468
2469 IF (almo_scf_env%deloc_truncate_virt .NE. virt_full) THEN
2470 CALL matrix_almo_create(matrix_new=almo_scf_env%opt_k_t_rr(ispin), &
2471 matrix_qs=matrix_s0, &
2472 almo_scf_env=almo_scf_env, &
2473 name_new="OPT_K_U_RR", &
2474 size_keys=(/almo_mat_dim_virt, almo_mat_dim_virt/), &
2475 symmetry_new=dbcsr_type_no_symmetry, &
2476 spin_key=ispin, &
2477 init_domains=.false.)
2478 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_vv_disc(ispin), &
2479 matrix_qs=matrix_s0, &
2480 almo_scf_env=almo_scf_env, &
2481 name_new="VV_DISC", &
2482 size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt_disc/), &
2483 symmetry_new=dbcsr_type_symmetric, &
2484 spin_key=ispin, &
2485 init_domains=.false.)
2486 CALL matrix_almo_create(matrix_new=almo_scf_env%opt_k_t_dd(ispin), &
2487 matrix_qs=matrix_s0, &
2488 almo_scf_env=almo_scf_env, &
2489 name_new="OPT_K_U_DD", &
2490 size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt_disc/), &
2491 symmetry_new=dbcsr_type_no_symmetry, &
2492 spin_key=ispin, &
2493 init_domains=.false.)
2494 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_vv_disc_blk(ispin), &
2495 matrix_qs=matrix_s0, &
2496 almo_scf_env=almo_scf_env, &
2497 name_new="VV_DISC_BLK", &
2498 size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt_disc/), &
2499 symmetry_new=dbcsr_type_symmetric, &
2500 spin_key=ispin, &
2501 init_domains=.true.)
2502 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_k_blk(ispin), &
2503 matrix_qs=matrix_s0, &
2504 almo_scf_env=almo_scf_env, &
2505 name_new="K_BLK", &
2506 size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt/), &
2507 symmetry_new=dbcsr_type_no_symmetry, &
2508 spin_key=ispin, &
2509 init_domains=.true.)
2510 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_k_blk_ones(ispin), &
2511 matrix_qs=matrix_s0, &
2512 almo_scf_env=almo_scf_env, &
2513 name_new="K_BLK_1", &
2514 size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt/), &
2515 symmetry_new=dbcsr_type_no_symmetry, &
2516 spin_key=ispin, &
2517 init_domains=.true.)
2518 CALL matrix_almo_create(matrix_new=almo_scf_env%opt_k_denom(ispin), &
2519 matrix_qs=matrix_s0, &
2520 almo_scf_env=almo_scf_env, &
2521 name_new="OPT_K_DENOM", &
2522 size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt/), &
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_k_tr(ispin), &
2527 matrix_qs=matrix_s0, &
2528 almo_scf_env=almo_scf_env, &
2529 name_new="K_TR", &
2530 size_keys=(/almo_mat_dim_virt, almo_mat_dim_virt_disc/), &
2531 symmetry_new=dbcsr_type_no_symmetry, &
2532 spin_key=ispin, &
2533 init_domains=.false.)
2534 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_v_disc_blk(ispin), &
2535 matrix_qs=matrix_s0, &
2536 almo_scf_env=almo_scf_env, &
2537 name_new="V_DISC_BLK", &
2538 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt_disc/), &
2539 symmetry_new=dbcsr_type_no_symmetry, &
2540 spin_key=ispin, &
2541 init_domains=.false.)
2542 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_v_disc(ispin), &
2543 matrix_qs=matrix_s0, &
2544 almo_scf_env=almo_scf_env, &
2545 name_new="V_DISC", &
2546 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt_disc/), &
2547 symmetry_new=dbcsr_type_no_symmetry, &
2548 spin_key=ispin, &
2549 init_domains=.false.)
2550 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_ov_disc(ispin), &
2551 matrix_qs=matrix_s0, &
2552 almo_scf_env=almo_scf_env, &
2553 name_new="OV_DISC", &
2554 size_keys=(/almo_mat_dim_occ, almo_mat_dim_virt_disc/), &
2555 symmetry_new=dbcsr_type_no_symmetry, &
2556 spin_key=ispin, &
2557 init_domains=.false.)
2558
2559 END IF ! end need_discarded_virtuals
2560
2561 END DO ! spin
2562 END IF
2563
2564 ! create matrices of orbital energies if necessary
2565 IF (almo_scf_env%need_orbital_energies) THEN
2566 ALLOCATE (almo_scf_env%matrix_eoo(nspins))
2567 ALLOCATE (almo_scf_env%matrix_evv_full(nspins))
2568 DO ispin = 1, nspins
2569 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_eoo(ispin), &
2570 matrix_qs=matrix_s0, &
2571 almo_scf_env=almo_scf_env, &
2572 name_new="E_OCC", &
2573 size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), &
2574 symmetry_new=dbcsr_type_no_symmetry, &
2575 spin_key=ispin, &
2576 init_domains=.false.)
2577 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_evv_full(ispin), &
2578 matrix_qs=matrix_s0, &
2579 almo_scf_env=almo_scf_env, &
2580 name_new="E_VIRT", &
2581 size_keys=(/almo_mat_dim_virt_full, almo_mat_dim_virt_full/), &
2582 symmetry_new=dbcsr_type_no_symmetry, &
2583 spin_key=ispin, &
2584 init_domains=.false.)
2585 END DO
2586 END IF
2587
2588 ! Density and KS matrices
2589 ALLOCATE (almo_scf_env%matrix_p(nspins))
2590 ALLOCATE (almo_scf_env%matrix_p_blk(nspins))
2591 ALLOCATE (almo_scf_env%matrix_ks(nspins))
2592 ALLOCATE (almo_scf_env%matrix_ks_blk(nspins))
2593 IF (almo_scf_env%need_previous_ks) &
2594 ALLOCATE (almo_scf_env%matrix_ks_0deloc(nspins))
2595 DO ispin = 1, nspins
2596 ! RZK-warning copy with symmery but remember that this might cause problems
2597 CALL dbcsr_create(almo_scf_env%matrix_p(ispin), &
2598 template=almo_scf_env%matrix_s(1), &
2599 matrix_type=dbcsr_type_symmetric)
2600 CALL dbcsr_create(almo_scf_env%matrix_ks(ispin), &
2601 template=almo_scf_env%matrix_s(1), &
2602 matrix_type=dbcsr_type_symmetric)
2603 IF (almo_scf_env%need_previous_ks) THEN
2604 CALL dbcsr_create(almo_scf_env%matrix_ks_0deloc(ispin), &
2605 template=almo_scf_env%matrix_s(1), &
2606 matrix_type=dbcsr_type_symmetric)
2607 END IF
2608 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_p_blk(ispin), &
2609 matrix_qs=matrix_s0, &
2610 almo_scf_env=almo_scf_env, &
2611 name_new="P_BLK", &
2612 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2613 symmetry_new=dbcsr_type_symmetric, &
2614 spin_key=ispin, &
2615 init_domains=.true.)
2616 CALL matrix_almo_create(matrix_new=almo_scf_env%matrix_ks_blk(ispin), &
2617 matrix_qs=matrix_s0, &
2618 almo_scf_env=almo_scf_env, &
2619 name_new="KS_BLK", &
2620 size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), &
2621 symmetry_new=dbcsr_type_symmetric, &
2622 spin_key=ispin, &
2623 init_domains=.true.)
2624 END DO
2625
2626 CALL timestop(handle)
2627
2628 END SUBROUTINE almo_scf_env_create_matrices
2629
2630! **************************************************************************************************
2631!> \brief clean up procedures for almo scf
2632!> \param almo_scf_env ...
2633!> \par History
2634!> 2011.06 created [Rustam Z Khaliullin]
2635!> 2018.09 smearing support [Ruben Staub]
2636!> \author Rustam Z Khaliullin
2637! **************************************************************************************************
2638 SUBROUTINE almo_scf_clean_up(almo_scf_env)
2639
2640 TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
2641
2642 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_clean_up'
2643
2644 INTEGER :: handle, ispin, unit_nr
2645 TYPE(cp_logger_type), POINTER :: logger
2646
2647 CALL timeset(routinen, handle)
2648
2649 ! get a useful output_unit
2650 logger => cp_get_default_logger()
2651 IF (logger%para_env%is_source()) THEN
2652 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
2653 ELSE
2654 unit_nr = -1
2655 END IF
2656
2657 ! release matrices
2658 CALL dbcsr_release(almo_scf_env%matrix_s(1))
2659 CALL dbcsr_release(almo_scf_env%matrix_s_blk(1))
2660 IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_diag) THEN
2661 CALL dbcsr_release(almo_scf_env%matrix_s_blk_sqrt_inv(1))
2662 CALL dbcsr_release(almo_scf_env%matrix_s_blk_sqrt(1))
2663 ELSE IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_dm_sign) THEN
2664 CALL dbcsr_release(almo_scf_env%matrix_s_blk_inv(1))
2665 END IF
2666 DO ispin = 1, almo_scf_env%nspins
2667 CALL dbcsr_release(almo_scf_env%quench_t(ispin))
2668 CALL dbcsr_release(almo_scf_env%quench_t_blk(ispin))
2669 CALL dbcsr_release(almo_scf_env%matrix_t_blk(ispin))
2670 CALL dbcsr_release(almo_scf_env%matrix_err_blk(ispin))
2671 CALL dbcsr_release(almo_scf_env%matrix_err_xx(ispin))
2672 CALL dbcsr_release(almo_scf_env%matrix_t_tr(ispin))
2673 CALL dbcsr_release(almo_scf_env%matrix_sigma(ispin))
2674 CALL dbcsr_release(almo_scf_env%matrix_sigma_blk(ispin))
2675 CALL dbcsr_release(almo_scf_env%matrix_sigma_inv_0deloc(ispin))
2676 CALL dbcsr_release(almo_scf_env%matrix_sigma_inv(ispin))
2677 CALL dbcsr_release(almo_scf_env%matrix_t(ispin))
2678 CALL dbcsr_release(almo_scf_env%matrix_sigma_sqrt(ispin))
2679 CALL dbcsr_release(almo_scf_env%matrix_sigma_sqrt_inv(ispin))
2680 CALL dbcsr_release(almo_scf_env%matrix_p(ispin))
2681 CALL dbcsr_release(almo_scf_env%matrix_ks(ispin))
2682 CALL dbcsr_release(almo_scf_env%matrix_p_blk(ispin))
2683 CALL dbcsr_release(almo_scf_env%matrix_ks_blk(ispin))
2684 IF (almo_scf_env%need_previous_ks) THEN
2685 CALL dbcsr_release(almo_scf_env%matrix_ks_0deloc(ispin))
2686 END IF
2687 IF (almo_scf_env%need_virtuals) THEN
2688 CALL dbcsr_release(almo_scf_env%matrix_v_blk(ispin))
2689 CALL dbcsr_release(almo_scf_env%matrix_v_full_blk(ispin))
2690 CALL dbcsr_release(almo_scf_env%matrix_v(ispin))
2691 CALL dbcsr_release(almo_scf_env%matrix_vo(ispin))
2692 CALL dbcsr_release(almo_scf_env%matrix_x(ispin))
2693 CALL dbcsr_release(almo_scf_env%matrix_ov(ispin))
2694 CALL dbcsr_release(almo_scf_env%matrix_ov_full(ispin))
2695 CALL dbcsr_release(almo_scf_env%matrix_sigma_vv(ispin))
2696 CALL dbcsr_release(almo_scf_env%matrix_sigma_vv_blk(ispin))
2697 CALL dbcsr_release(almo_scf_env%matrix_sigma_vv_sqrt(ispin))
2698 CALL dbcsr_release(almo_scf_env%matrix_sigma_vv_sqrt_inv(ispin))
2699 CALL dbcsr_release(almo_scf_env%matrix_vv_full_blk(ispin))
2700 IF (almo_scf_env%deloc_truncate_virt .NE. virt_full) THEN
2701 CALL dbcsr_release(almo_scf_env%matrix_k_tr(ispin))
2702 CALL dbcsr_release(almo_scf_env%matrix_k_blk(ispin))
2703 CALL dbcsr_release(almo_scf_env%matrix_k_blk_ones(ispin))
2704 CALL dbcsr_release(almo_scf_env%matrix_v_disc(ispin))
2705 CALL dbcsr_release(almo_scf_env%matrix_v_disc_blk(ispin))
2706 CALL dbcsr_release(almo_scf_env%matrix_ov_disc(ispin))
2707 CALL dbcsr_release(almo_scf_env%matrix_vv_disc_blk(ispin))
2708 CALL dbcsr_release(almo_scf_env%matrix_vv_disc(ispin))
2709 CALL dbcsr_release(almo_scf_env%opt_k_t_dd(ispin))
2710 CALL dbcsr_release(almo_scf_env%opt_k_t_rr(ispin))
2711 CALL dbcsr_release(almo_scf_env%opt_k_denom(ispin))
2712 END IF
2713 END IF
2714 IF (almo_scf_env%need_orbital_energies) THEN
2715 CALL dbcsr_release(almo_scf_env%matrix_eoo(ispin))
2716 CALL dbcsr_release(almo_scf_env%matrix_evv_full(ispin))
2717 END IF
2718 END DO
2719
2720 ! deallocate matrices
2721 DEALLOCATE (almo_scf_env%matrix_p)
2722 DEALLOCATE (almo_scf_env%matrix_p_blk)
2723 DEALLOCATE (almo_scf_env%matrix_ks)
2724 DEALLOCATE (almo_scf_env%matrix_ks_blk)
2725 DEALLOCATE (almo_scf_env%matrix_t_blk)
2726 DEALLOCATE (almo_scf_env%matrix_err_blk)
2727 DEALLOCATE (almo_scf_env%matrix_err_xx)
2728 DEALLOCATE (almo_scf_env%matrix_t)
2729 DEALLOCATE (almo_scf_env%matrix_t_tr)
2730 DEALLOCATE (almo_scf_env%matrix_sigma)
2731 DEALLOCATE (almo_scf_env%matrix_sigma_blk)
2732 DEALLOCATE (almo_scf_env%matrix_sigma_inv_0deloc)
2733 DEALLOCATE (almo_scf_env%matrix_sigma_sqrt)
2734 DEALLOCATE (almo_scf_env%matrix_sigma_sqrt_inv)
2735 DEALLOCATE (almo_scf_env%matrix_sigma_inv)
2736 DEALLOCATE (almo_scf_env%quench_t)
2737 DEALLOCATE (almo_scf_env%quench_t_blk)
2738 IF (almo_scf_env%need_virtuals) THEN
2739 DEALLOCATE (almo_scf_env%matrix_v_blk)
2740 DEALLOCATE (almo_scf_env%matrix_v_full_blk)
2741 DEALLOCATE (almo_scf_env%matrix_v)
2742 DEALLOCATE (almo_scf_env%matrix_vo)
2743 DEALLOCATE (almo_scf_env%matrix_x)
2744 DEALLOCATE (almo_scf_env%matrix_ov)
2745 DEALLOCATE (almo_scf_env%matrix_ov_full)
2746 DEALLOCATE (almo_scf_env%matrix_sigma_vv)
2747 DEALLOCATE (almo_scf_env%matrix_sigma_vv_blk)
2748 DEALLOCATE (almo_scf_env%matrix_sigma_vv_sqrt)
2749 DEALLOCATE (almo_scf_env%matrix_sigma_vv_sqrt_inv)
2750 DEALLOCATE (almo_scf_env%matrix_vv_full_blk)
2751 IF (almo_scf_env%deloc_truncate_virt .NE. virt_full) THEN
2752 DEALLOCATE (almo_scf_env%matrix_k_tr)
2753 DEALLOCATE (almo_scf_env%matrix_k_blk)
2754 DEALLOCATE (almo_scf_env%matrix_v_disc)
2755 DEALLOCATE (almo_scf_env%matrix_v_disc_blk)
2756 DEALLOCATE (almo_scf_env%matrix_ov_disc)
2757 DEALLOCATE (almo_scf_env%matrix_vv_disc_blk)
2758 DEALLOCATE (almo_scf_env%matrix_vv_disc)
2759 DEALLOCATE (almo_scf_env%matrix_k_blk_ones)
2760 DEALLOCATE (almo_scf_env%opt_k_t_dd)
2761 DEALLOCATE (almo_scf_env%opt_k_t_rr)
2762 DEALLOCATE (almo_scf_env%opt_k_denom)
2763 END IF
2764 END IF
2765 IF (almo_scf_env%need_previous_ks) THEN
2766 DEALLOCATE (almo_scf_env%matrix_ks_0deloc)
2767 END IF
2768 IF (almo_scf_env%need_orbital_energies) THEN
2769 DEALLOCATE (almo_scf_env%matrix_eoo)
2770 DEALLOCATE (almo_scf_env%matrix_evv_full)
2771 END IF
2772
2773 ! clean up other variables
2774 DO ispin = 1, almo_scf_env%nspins
2775 CALL release_submatrices( &
2776 almo_scf_env%domain_preconditioner(:, ispin))
2777 CALL release_submatrices(almo_scf_env%domain_s_inv(:, ispin))
2778 CALL release_submatrices(almo_scf_env%domain_s_sqrt_inv(:, ispin))
2779 CALL release_submatrices(almo_scf_env%domain_s_sqrt(:, ispin))
2780 CALL release_submatrices(almo_scf_env%domain_ks_xx(:, ispin))
2781 CALL release_submatrices(almo_scf_env%domain_t(:, ispin))
2782 CALL release_submatrices(almo_scf_env%domain_err(:, ispin))
2783 CALL release_submatrices(almo_scf_env%domain_r_down_up(:, ispin))
2784 END DO
2785 DEALLOCATE (almo_scf_env%domain_preconditioner)
2786 DEALLOCATE (almo_scf_env%domain_s_inv)
2787 DEALLOCATE (almo_scf_env%domain_s_sqrt_inv)
2788 DEALLOCATE (almo_scf_env%domain_s_sqrt)
2789 DEALLOCATE (almo_scf_env%domain_ks_xx)
2790 DEALLOCATE (almo_scf_env%domain_t)
2791 DEALLOCATE (almo_scf_env%domain_err)
2792 DEALLOCATE (almo_scf_env%domain_r_down_up)
2793 DO ispin = 1, almo_scf_env%nspins
2794 DEALLOCATE (almo_scf_env%domain_map(ispin)%pairs)
2795 DEALLOCATE (almo_scf_env%domain_map(ispin)%index1)
2796 END DO
2797 DEALLOCATE (almo_scf_env%domain_map)
2798 DEALLOCATE (almo_scf_env%domain_index_of_ao)
2799 DEALLOCATE (almo_scf_env%domain_index_of_atom)
2800 DEALLOCATE (almo_scf_env%first_atom_of_domain)
2801 DEALLOCATE (almo_scf_env%last_atom_of_domain)
2802 DEALLOCATE (almo_scf_env%nbasis_of_domain)
2803 DEALLOCATE (almo_scf_env%nocc_of_domain)
2804 DEALLOCATE (almo_scf_env%real_ne_of_domain)
2805 DEALLOCATE (almo_scf_env%nvirt_full_of_domain)
2806 DEALLOCATE (almo_scf_env%nvirt_of_domain)
2807 DEALLOCATE (almo_scf_env%nvirt_disc_of_domain)
2808 DEALLOCATE (almo_scf_env%mu_of_domain)
2809 DEALLOCATE (almo_scf_env%cpu_of_domain)
2810 DEALLOCATE (almo_scf_env%charge_of_domain)
2811 DEALLOCATE (almo_scf_env%multiplicity_of_domain)
2812 IF (almo_scf_env%smear) THEN
2813 DEALLOCATE (almo_scf_env%mo_energies)
2814 DEALLOCATE (almo_scf_env%kTS)
2815 END IF
2816
2817 DEALLOCATE (almo_scf_env%domain_index_of_ao_block)
2818 DEALLOCATE (almo_scf_env%domain_index_of_mo_block)
2819
2820 CALL mp_para_env_release(almo_scf_env%para_env)
2821 CALL cp_blacs_env_release(almo_scf_env%blacs_env)
2822
2823 CALL timestop(handle)
2824
2825 END SUBROUTINE almo_scf_clean_up
2826
2827! **************************************************************************************************
2828!> \brief Do post scf calculations with ALMO
2829!> WARNING: ALMO post scf calculation may not work for certain quantities,
2830!> like forces, since ALMO wave function is only 'partially' optimized
2831!> \param qs_env ...
2832!> \par History
2833!> 2016.12 created [Yifei Shi]
2834!> \author Yifei Shi
2835! **************************************************************************************************
2836 SUBROUTINE almo_post_scf_compute_properties(qs_env)
2837 TYPE(qs_environment_type), POINTER :: qs_env
2838
2839 CALL qs_scf_compute_properties(qs_env)
2840
2841 END SUBROUTINE almo_post_scf_compute_properties
2842
2843END MODULE almo_scf
2844
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
domain_submatrix_methods::init_submatrices
Definition domain_submatrix_methods.F:46
domain_submatrix_methods::release_submatrices
Definition domain_submatrix_methods.F:62
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:3093
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:1137
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:1587
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:1465
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:1286
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:9048
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:868
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:455
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:2002
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:141
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:571
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:749
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:1535
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:510
almo_scf_qs::matrix_qs_to_almo
subroutine, public matrix_qs_to_almo(matrix_qs, matrix_almo, mat_distr_aos)
convert between two types of matrices: QS style to ALMO style
Definition almo_scf_qs.F:421
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:837
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:125
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:21
bibliography::scheiber2018
integer, save, public scheiber2018
Definition bibliography.F:36
bibliography::kuhne2007
integer, save, public kuhne2007
Definition bibliography.F:36
bibliography::staub2019
integer, save, public staub2019
Definition bibliography.F:36
bibliography::khaliullin2013
integer, save, public khaliullin2013
Definition bibliography.F:36
bibliography::kolafa2004
integer, save, public kolafa2004
Definition bibliography.F:36
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_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_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_scale
subroutine, public dbcsr_scale(matrix, alpha_scalar)
...
Definition cp_dbcsr_api.F:1165
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset)
...
Definition cp_dbcsr_api.F:956
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:930
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1027
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1073
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:794
cp_dbcsr_api::dbcsr_work_create
subroutine, public dbcsr_work_create(matrix, nblks_guess, sizedata_guess, n, work_mutable)
...
Definition cp_dbcsr_api.F:1284
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:644
cp_dbcsr_api::dbcsr_finalize
subroutine, public dbcsr_finalize(matrix)
...
Definition cp_dbcsr_api.F:659
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:989
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_dbcsr_api::dbcsr_binary_read
subroutine, public dbcsr_binary_read(filepath, distribution, matrix_new)
...
Definition cp_dbcsr_api.F:270
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_checksum
real(kind=dp) function, public dbcsr_checksum(matrix, pos)
Calculates the checksum of a DBCSR matrix.
Definition cp_dbcsr_contrib.F:628
cp_dbcsr_contrib::dbcsr_add_on_diag
subroutine, public dbcsr_add_on_diag(matrix, alpha)
Adds the given scalar to the diagonal of the matrix. Reserves any missing diagonal blocks.
Definition cp_dbcsr_contrib.F:331
cp_dbcsr_contrib::dbcsr_reserve_all_blocks
subroutine, public dbcsr_reserve_all_blocks(matrix)
Reserves all blocks.
Definition cp_dbcsr_contrib.F:295
cp_dbcsr_contrib::dbcsr_init_random
subroutine, public dbcsr_init_random(matrix, keep_sparsity)
Fills the given matrix with random numbers.
Definition cp_dbcsr_contrib.F:217
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:214
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:897
input_constants::xalmo_case_normal
integer, parameter, public xalmo_case_normal
Definition input_constants.F:1039
input_constants::xalmo_trial_r0_out
integer, parameter, public xalmo_trial_r0_out
Definition input_constants.F:1042
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:1001
input_constants::xalmo_case_fully_deloc
integer, parameter, public xalmo_case_fully_deloc
Definition input_constants.F:1039
input_constants::virt_number
integer, parameter, public virt_number
Definition input_constants.F:1048
input_constants::xalmo_case_block_diag
integer, parameter, public xalmo_case_block_diag
Definition input_constants.F:1039
input_constants::almo_mat_distr_molecular
integer, parameter, public almo_mat_distr_molecular
Definition input_constants.F:993
input_constants::almo_domain_layout_molecular
integer, parameter, public almo_domain_layout_molecular
Definition input_constants.F:989
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:1010
input_constants::almo_deloc_xk
integer, parameter, public almo_deloc_xk
Definition input_constants.F:1001
input_constants::optimizer_diis
integer, parameter, public optimizer_diis
Definition input_constants.F:1032
input_constants::almo_scf_skip
integer, parameter, public almo_scf_skip
Definition input_constants.F:1010
input_constants::optimizer_lin_eq_pcg
integer, parameter, public optimizer_lin_eq_pcg
Definition input_constants.F:1032
input_constants::almo_deloc_xalmo_x
integer, parameter, public almo_deloc_xalmo_x
Definition input_constants.F:1001
input_constants::almo_scf_trustr
integer, parameter, public almo_scf_trustr
Definition input_constants.F:1010
input_constants::almo_deloc_x
integer, parameter, public almo_deloc_x
Definition input_constants.F:1001
input_constants::almo_scf_dm_sign
integer, parameter, public almo_scf_dm_sign
Definition input_constants.F:1010
input_constants::almo_scf_pcg
integer, parameter, public almo_scf_pcg
Definition input_constants.F:1010
input_constants::virt_full
integer, parameter, public virt_full
Definition input_constants.F:1048
input_constants::almo_mat_distr_atomic
integer, parameter, public almo_mat_distr_atomic
Definition input_constants.F:993
input_constants::almo_deloc_xalmo_scf
integer, parameter, public almo_deloc_xalmo_scf
Definition input_constants.F:1001
input_constants::almo_deloc_xalmo_1diag
integer, parameter, public almo_deloc_xalmo_1diag
Definition input_constants.F:1001
input_constants::virt_occ_size
integer, parameter, public virt_occ_size
Definition input_constants.F:1048
input_constants::almo_deloc_none
integer, parameter, public almo_deloc_none
Definition input_constants.F:1001
input_constants::optimizer_trustr
integer, parameter, public optimizer_trustr
Definition input_constants.F:1032
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:1001
input_constants::optimizer_pcg
integer, parameter, public optimizer_pcg
Definition input_constants.F:1032
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::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:473
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, iounit)
compute the sqrt of a matrix via the sign function and the corresponding Newton-Schulz iterations the...
Definition iterate_matrix.F:1626
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:206
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:124
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:56
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_pp, 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, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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:1187
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:570
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:180
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:186
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
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:127
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:41
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
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:97