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dm_ls_scf.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for a linear scaling quickstep SCF run based on the density
10!> matrix
11!> \par History
12!> 2010.10 created [Joost VandeVondele]
13!> \author Joost VandeVondele
14! **************************************************************************************************
15MODULE dm_ls_scf
16 USE arnoldi_api, ONLY: arnoldi_extremal
17 USE bibliography, ONLY: kolafa2004,&
18 kuhne2007,&
19 cite_reference
20 USE cp_control_types, ONLY: dft_control_type
21 USE cp_external_control, ONLY: external_control
22 USE cp_log_handling, ONLY: cp_get_default_logger,&
23 cp_logger_get_default_unit_nr,&
24 cp_logger_type
25 USE dbcsr_api, ONLY: &
26 dbcsr_add, dbcsr_binary_read, dbcsr_binary_write, dbcsr_checksum, dbcsr_copy, &
27 dbcsr_create, dbcsr_distribution_type, dbcsr_filter, dbcsr_get_info, dbcsr_get_occupation, &
28 dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, &
29 dbcsr_type_no_symmetry
30 USE dm_ls_chebyshev, ONLY: compute_chebyshev
31 USE dm_ls_scf_curvy, ONLY: deallocate_curvy_data,&
32 dm_ls_curvy_optimization
33 USE dm_ls_scf_methods, ONLY: apply_matrix_preconditioner,&
34 compute_homo_lumo,&
35 density_matrix_sign,&
36 density_matrix_sign_fixed_mu,&
37 density_matrix_tc2,&
38 density_matrix_trs4,&
39 ls_scf_init_matrix_s
40 USE dm_ls_scf_qs, ONLY: ls_scf_dm_to_ks,&
41 ls_scf_init_qs,&
42 ls_scf_qs_atomic_guess,&
43 matrix_ls_create,&
44 matrix_ls_to_qs,&
45 matrix_qs_to_ls,&
46 rho_mixing_ls_init
47 USE dm_ls_scf_types, ONLY: ls_scf_env_type
48 USE ec_env_types, ONLY: energy_correction_type
49 USE input_constants, ONLY: ls_cluster_atomic,&
50 ls_scf_pexsi,&
51 ls_scf_sign,&
52 ls_scf_tc2,&
53 ls_scf_trs4,&
54 transport_transmission
55 USE input_section_types, ONLY: section_vals_type
56 USE iterate_matrix, ONLY: purify_mcweeny
57 USE kinds, ONLY: default_path_length,&
58 default_string_length,&
59 dp
60 USE machine, ONLY: m_flush,&
61 m_walltime
62 USE mathlib, ONLY: binomial
63 USE molecule_types, ONLY: molecule_type
64 USE pao_main, ONLY: pao_optimization_end,&
65 pao_optimization_start,&
66 pao_post_scf,&
67 pao_update
68 USE pexsi_methods, ONLY: density_matrix_pexsi,&
69 pexsi_finalize_scf,&
70 pexsi_init_scf,&
71 pexsi_set_convergence_tolerance,&
72 pexsi_to_qs
73 USE qs_diis, ONLY: qs_diis_b_clear_sparse,&
74 qs_diis_b_create_sparse,&
75 qs_diis_b_step_4lscf
76 USE qs_diis_types, ONLY: qs_diis_b_release_sparse,&
77 qs_diis_buffer_type_sparse
78 USE qs_environment_types, ONLY: get_qs_env,&
79 qs_environment_type
80 USE qs_ks_types, ONLY: qs_ks_env_type
81 USE qs_scf_post_gpw, ONLY: qs_scf_post_moments,&
82 write_mo_free_results
83 USE qs_scf_post_tb, ONLY: scf_post_calculation_tb
84 USE transport, ONLY: external_scf_method,&
85 transport_initialize
86 USE transport_env_types, ONLY: transport_env_type
87#include "./base/base_uses.f90"
88
89 IMPLICIT NONE
90
91 PRIVATE
92
93 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dm_ls_scf'
94
95 PUBLIC :: calculate_w_matrix_ls, ls_scf, post_scf_sparsities
96
97CONTAINS
98
99! **************************************************************************************************
100!> \brief perform an linear scaling scf procedure: entry point
101!>
102!> \param qs_env ...
103!> \par History
104!> 2010.10 created [Joost VandeVondele]
105!> \author Joost VandeVondele
106! **************************************************************************************************
107 SUBROUTINE ls_scf(qs_env)
108 TYPE(qs_environment_type), POINTER :: qs_env
109
110 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf'
111
112 INTEGER :: handle
113 LOGICAL :: pao_is_done
114 TYPE(ls_scf_env_type), POINTER :: ls_scf_env
115
116 CALL timeset(routinen, handle)
117 CALL get_qs_env(qs_env, ls_scf_env=ls_scf_env)
118 CALL pao_optimization_start(qs_env, ls_scf_env)
119
120 pao_is_done = .false.
121 DO WHILE (.NOT. pao_is_done)
122 CALL ls_scf_init_scf(qs_env, ls_scf_env)
123 CALL pao_update(qs_env, ls_scf_env, pao_is_done)
124 CALL ls_scf_main(qs_env, ls_scf_env)
125 CALL pao_post_scf(qs_env, ls_scf_env, pao_is_done)
126 CALL ls_scf_post(qs_env, ls_scf_env)
127 END DO
128
129 CALL pao_optimization_end(ls_scf_env)
130
131 CALL timestop(handle)
132
133 END SUBROUTINE ls_scf
134
135! **************************************************************************************************
136!> \brief initialization needed for scf
137!> \param qs_env ...
138!> \param ls_scf_env ...
139!> \par History
140!> 2010.10 created [Joost VandeVondele]
141!> \author Joost VandeVondele
142! **************************************************************************************************
143 SUBROUTINE ls_scf_init_scf(qs_env, ls_scf_env)
144 TYPE(qs_environment_type), POINTER :: qs_env
145 TYPE(ls_scf_env_type) :: ls_scf_env
146
147 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_init_scf'
148
149 INTEGER :: handle, ispin, nspin, unit_nr
150 TYPE(cp_logger_type), POINTER :: logger
151 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_w
152 TYPE(dft_control_type), POINTER :: dft_control
153 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
154 TYPE(qs_ks_env_type), POINTER :: ks_env
155 TYPE(section_vals_type), POINTER :: input
156
157 CALL timeset(routinen, handle)
158
159 ! get a useful output_unit
160 logger => cp_get_default_logger()
161 IF (logger%para_env%is_source()) THEN
162 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
163 ELSE
164 unit_nr = -1
165 END IF
166
167 ! get basic quantities from the qs_env
168 CALL get_qs_env(qs_env, nelectron_total=ls_scf_env%nelectron_total, &
169 matrix_s=matrix_s, &
170 matrix_w=matrix_w, &
171 ks_env=ks_env, &
172 dft_control=dft_control, &
173 molecule_set=molecule_set, &
174 input=input, &
175 has_unit_metric=ls_scf_env%has_unit_metric, &
176 para_env=ls_scf_env%para_env, &
177 nelectron_spin=ls_scf_env%nelectron_spin)
178
179 ! needs forces ? There might be a better way to flag this
180 ls_scf_env%calculate_forces = ASSOCIATED(matrix_w)
181
182 ! some basic initialization of the QS side of things
183 CALL ls_scf_init_qs(qs_env)
184
185 ! create the matrix template for use in the ls procedures
186 CALL matrix_ls_create(matrix_ls=ls_scf_env%matrix_s, matrix_qs=matrix_s(1)%matrix, &
187 ls_mstruct=ls_scf_env%ls_mstruct)
188
189 nspin = ls_scf_env%nspins
190 IF (ALLOCATED(ls_scf_env%matrix_p)) THEN
191 DO ispin = 1, SIZE(ls_scf_env%matrix_p)
192 CALL dbcsr_release(ls_scf_env%matrix_p(ispin))
193 END DO
194 ELSE
195 ALLOCATE (ls_scf_env%matrix_p(nspin))
196 END IF
197
198 DO ispin = 1, nspin
199 CALL dbcsr_create(ls_scf_env%matrix_p(ispin), template=ls_scf_env%matrix_s, &
200 matrix_type=dbcsr_type_no_symmetry)
201 END DO
202
203 ALLOCATE (ls_scf_env%matrix_ks(nspin))
204 DO ispin = 1, nspin
205 CALL dbcsr_create(ls_scf_env%matrix_ks(ispin), template=ls_scf_env%matrix_s, &
206 matrix_type=dbcsr_type_no_symmetry)
207 END DO
208
209 ! set up matrix S, and needed functions of S
210 CALL ls_scf_init_matrix_s(matrix_s(1)%matrix, ls_scf_env)
211
212 ! get the initial guess for the SCF
213 CALL ls_scf_initial_guess(qs_env, ls_scf_env)
214
215 IF (ls_scf_env%do_rho_mixing) THEN
216 CALL rho_mixing_ls_init(qs_env, ls_scf_env)
217 END IF
218
219 IF (ls_scf_env%do_pexsi) THEN
220 CALL pexsi_init_scf(ks_env, ls_scf_env%pexsi, matrix_s(1)%matrix)
221 END IF
222
223 IF (qs_env%do_transport) THEN
224 CALL transport_initialize(ks_env, qs_env%transport_env, matrix_s(1)%matrix)
225 END IF
226
227 CALL timestop(handle)
228
229 END SUBROUTINE ls_scf_init_scf
230
231! **************************************************************************************************
232!> \brief deal with the scf initial guess
233!> \param qs_env ...
234!> \param ls_scf_env ...
235!> \par History
236!> 2012.11 created [Joost VandeVondele]
237!> \author Joost VandeVondele
238! **************************************************************************************************
239 SUBROUTINE ls_scf_initial_guess(qs_env, ls_scf_env)
240 TYPE(qs_environment_type), POINTER :: qs_env
241 TYPE(ls_scf_env_type) :: ls_scf_env
242
243 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_initial_guess'
244 INTEGER, PARAMETER :: aspc_guess = 2, atomic_guess = 1, &
245 restart_guess = 3
246
247 CHARACTER(LEN=default_path_length) :: file_name, project_name
248 INTEGER :: handle, iaspc, initial_guess_type, &
249 ispin, istore, naspc, unit_nr
250 REAL(kind=dp) :: alpha, cs_pos
251 TYPE(cp_logger_type), POINTER :: logger
252 TYPE(dbcsr_distribution_type) :: dist
253 TYPE(dbcsr_type) :: matrix_tmp1
254
255 IF (ls_scf_env%do_pao) RETURN ! pao has its own initial guess
256
257 CALL timeset(routinen, handle)
258
259 ! get a useful output_unit
260 logger => cp_get_default_logger()
261 IF (logger%para_env%is_source()) THEN
262 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
263 ELSE
264 unit_nr = -1
265 END IF
266
267 IF (unit_nr > 0) WRITE (unit_nr, '()')
268 ! if there is no history go for the atomic guess, otherwise extrapolate the dm history
269 IF (ls_scf_env%scf_history%istore == 0) THEN
270 IF (ls_scf_env%restart_read) THEN
271 initial_guess_type = restart_guess
272 ELSE
273 initial_guess_type = atomic_guess
274 END IF
275 ELSE
276 initial_guess_type = aspc_guess
277 END IF
278
279 ! how to get the initial guess
280 SELECT CASE (initial_guess_type)
281 CASE (atomic_guess)
282 CALL ls_scf_qs_atomic_guess(qs_env, ls_scf_env%energy_init)
283 CASE (restart_guess)
284 project_name = logger%iter_info%project_name
285 DO ispin = 1, SIZE(ls_scf_env%matrix_p)
286 WRITE (file_name, '(A,I0,A)') trim(project_name)//"_LS_DM_SPIN_", ispin, "_RESTART.dm"
287 CALL dbcsr_get_info(ls_scf_env%matrix_p(1), distribution=dist)
288 CALL dbcsr_binary_read(file_name, distribution=dist, matrix_new=ls_scf_env%matrix_p(ispin))
289 cs_pos = dbcsr_checksum(ls_scf_env%matrix_p(ispin), pos=.true.)
290 IF (unit_nr > 0) THEN
291 WRITE (unit_nr, '(T2,A,E20.8)') "Read restart DM "//trim(file_name)//" with checksum: ", cs_pos
292 END IF
293 END DO
294
295 ! directly go to computing the corresponding energy and ks matrix
296 CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, ls_scf_env%energy_init, iscf=0)
297 CASE (aspc_guess)
298 CALL cite_reference(kolafa2004)
299 CALL cite_reference(kuhne2007)
300 naspc = min(ls_scf_env%scf_history%istore, ls_scf_env%scf_history%nstore)
301 DO ispin = 1, SIZE(ls_scf_env%matrix_p)
302 ! actual extrapolation
303 CALL dbcsr_set(ls_scf_env%matrix_p(ispin), 0.0_dp)
304 DO iaspc = 1, naspc
305 alpha = (-1.0_dp)**(iaspc + 1)*real(iaspc, kind=dp)* &
306 binomial(2*naspc, naspc - iaspc)/binomial(2*naspc - 2, naspc - 1)
307 istore = mod(ls_scf_env%scf_history%istore - iaspc, ls_scf_env%scf_history%nstore) + 1
308 CALL dbcsr_add(ls_scf_env%matrix_p(ispin), ls_scf_env%scf_history%matrix(ispin, istore), 1.0_dp, alpha)
309 END DO
310 END DO
311 END SELECT
312
313 ! which cases need getting purified and non-orthogonal ?
314 SELECT CASE (initial_guess_type)
315 CASE (atomic_guess, restart_guess)
316 ! do nothing
317 CASE (aspc_guess)
318 ! purification can't be done on the pexsi matrix, which is not necessarily idempotent,
319 ! and not stored in an ortho basis form
320 IF (.NOT. (ls_scf_env%do_pexsi)) THEN
321 DO ispin = 1, SIZE(ls_scf_env%matrix_p)
322 ! linear combination of P's is not idempotent. A bit of McWeeny is needed to ensure it is again
323 IF (SIZE(ls_scf_env%matrix_p) == 1) CALL dbcsr_scale(ls_scf_env%matrix_p(ispin), 0.5_dp)
324 ! to ensure that noisy blocks do not build up during MD (in particular with curvy) filter that guess a bit more
325 CALL dbcsr_filter(ls_scf_env%matrix_p(ispin), ls_scf_env%eps_filter**(2.0_dp/3.0_dp))
326 CALL purify_mcweeny(ls_scf_env%matrix_p(ispin:ispin), ls_scf_env%eps_filter, 3)
327 IF (SIZE(ls_scf_env%matrix_p) == 1) CALL dbcsr_scale(ls_scf_env%matrix_p(ispin), 2.0_dp)
328
329 IF (ls_scf_env%use_s_sqrt) THEN
330 ! need to get P in the non-orthogonal basis if it was stored differently
331 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, &
332 matrix_type=dbcsr_type_no_symmetry)
333 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt_inv, ls_scf_env%matrix_p(ispin), &
334 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
335 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_s_sqrt_inv, &
336 0.0_dp, ls_scf_env%matrix_p(ispin), &
337 filter_eps=ls_scf_env%eps_filter)
338 CALL dbcsr_release(matrix_tmp1)
339
340 IF (ls_scf_env%has_s_preconditioner) THEN
341 CALL apply_matrix_preconditioner(ls_scf_env%matrix_p(ispin), "forward", &
342 ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv)
343 END IF
344 END IF
345 END DO
346 END IF
347
348 ! compute corresponding energy and ks matrix
349 CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, ls_scf_env%energy_init, iscf=0)
350 END SELECT
351
352 IF (unit_nr > 0) THEN
353 WRITE (unit_nr, '(T2,A,F20.9)') "Energy with the initial guess:", ls_scf_env%energy_init
354 WRITE (unit_nr, '()')
355 END IF
356
357 CALL timestop(handle)
358
359 END SUBROUTINE ls_scf_initial_guess
360
361! **************************************************************************************************
362!> \brief store a history of matrices for later use in ls_scf_initial_guess
363!> \param ls_scf_env ...
364!> \par History
365!> 2012.11 created [Joost VandeVondele]
366!> \author Joost VandeVondele
367! **************************************************************************************************
368 SUBROUTINE ls_scf_store_result(ls_scf_env)
369 TYPE(ls_scf_env_type) :: ls_scf_env
370
371 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_store_result'
372
373 CHARACTER(LEN=default_path_length) :: file_name, project_name
374 INTEGER :: handle, ispin, istore, unit_nr
375 REAL(kind=dp) :: cs_pos
376 TYPE(cp_logger_type), POINTER :: logger
377 TYPE(dbcsr_type) :: matrix_tmp1
378
379 CALL timeset(routinen, handle)
380
381 ! get a useful output_unit
382 logger => cp_get_default_logger()
383 IF (logger%para_env%is_source()) THEN
384 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
385 ELSE
386 unit_nr = -1
387 END IF
388
389 IF (ls_scf_env%restart_write) THEN
390 DO ispin = 1, SIZE(ls_scf_env%matrix_p)
391 project_name = logger%iter_info%project_name
392 WRITE (file_name, '(A,I0,A)') trim(project_name)//"_LS_DM_SPIN_", ispin, "_RESTART.dm"
393 cs_pos = dbcsr_checksum(ls_scf_env%matrix_p(ispin), pos=.true.)
394 IF (unit_nr > 0) THEN
395 WRITE (unit_nr, '(T2,A,E20.8)') "Writing restart DM "//trim(file_name)//" with checksum: ", cs_pos
396 END IF
397 IF (ls_scf_env%do_transport .OR. ls_scf_env%do_pexsi) THEN
398 IF (unit_nr > 0) THEN
399 WRITE (unit_nr, '(T6,A)') "The restart DM "//trim(file_name)//" has the sparsity of S, therefore,"
400 WRITE (unit_nr, '(T6,A)') "not compatible with methods that require a full DM! "
401 END IF
402 END IF
403 CALL dbcsr_binary_write(ls_scf_env%matrix_p(ispin), file_name)
404 END DO
405 END IF
406
407 IF (ls_scf_env%scf_history%nstore > 0) THEN
408 ls_scf_env%scf_history%istore = ls_scf_env%scf_history%istore + 1
409 DO ispin = 1, SIZE(ls_scf_env%matrix_p)
410 istore = mod(ls_scf_env%scf_history%istore - 1, ls_scf_env%scf_history%nstore) + 1
411 CALL dbcsr_copy(ls_scf_env%scf_history%matrix(ispin, istore), ls_scf_env%matrix_p(ispin))
412
413 ! if we have the sqrt around, we use it to go to the orthogonal basis
414 IF (ls_scf_env%use_s_sqrt) THEN
415 ! usually sqrt(S) * P * sqrt(S) should be available, or could be stored at least,
416 ! so that the next multiplications could be saved.
417 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, &
418 matrix_type=dbcsr_type_no_symmetry)
419
420 IF (ls_scf_env%has_s_preconditioner) THEN
421 CALL apply_matrix_preconditioner(ls_scf_env%scf_history%matrix(ispin, istore), "backward", &
422 ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv)
423 END IF
424 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt, ls_scf_env%scf_history%matrix(ispin, istore), &
425 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
426 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_s_sqrt, &
427 0.0_dp, ls_scf_env%scf_history%matrix(ispin, istore), &
428 filter_eps=ls_scf_env%eps_filter)
429 CALL dbcsr_release(matrix_tmp1)
430 END IF
431
432 END DO
433 END IF
434
435 CALL timestop(handle)
436
437 END SUBROUTINE ls_scf_store_result
438
439! **************************************************************************************************
440!> \brief Main SCF routine. Can we keep it clean ?
441!> \param qs_env ...
442!> \param ls_scf_env ...
443!> \par History
444!> 2010.10 created [Joost VandeVondele]
445!> \author Joost VandeVondele
446! **************************************************************************************************
447 SUBROUTINE ls_scf_main(qs_env, ls_scf_env)
448 TYPE(qs_environment_type), POINTER :: qs_env
449 TYPE(ls_scf_env_type) :: ls_scf_env
450
451 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_main'
452
453 INTEGER :: handle, iscf, ispin, &
454 nelectron_spin_real, nmixing, nspin, &
455 unit_nr
456 LOGICAL :: check_convergence, diis_step, do_transport, extra_scf, maxscf_reached, &
457 scf_converged, should_stop, transm_maxscf_reached, transm_scf_converged
458 REAL(kind=dp) :: energy_diff, energy_new, energy_old, &
459 eps_diis, t1, t2
460 TYPE(cp_logger_type), POINTER :: logger
461 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
462 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_ks_deviation, matrix_mixing_old
463 TYPE(energy_correction_type), POINTER :: ec_env
464 TYPE(qs_diis_buffer_type_sparse), POINTER :: diis_buffer
465 TYPE(transport_env_type), POINTER :: transport_env
466
467 CALL timeset(routinen, handle)
468
469 ! get a useful output_unit
470 logger => cp_get_default_logger()
471 IF (logger%para_env%is_source()) THEN
472 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
473 ELSE
474 unit_nr = -1
475 END IF
476
477 nspin = ls_scf_env%nspins
478
479 ! old quantities, useful for mixing
480 ALLOCATE (matrix_mixing_old(nspin), matrix_ks_deviation(nspin))
481 DO ispin = 1, nspin
482 CALL dbcsr_create(matrix_mixing_old(ispin), template=ls_scf_env%matrix_ks(ispin))
483
484 CALL dbcsr_create(matrix_ks_deviation(ispin), template=ls_scf_env%matrix_ks(ispin))
485 CALL dbcsr_set(matrix_ks_deviation(ispin), 0.0_dp)
486 END DO
487 ls_scf_env%homo_spin(:) = 0.0_dp
488 ls_scf_env%lumo_spin(:) = 0.0_dp
489
490 transm_scf_converged = .false.
491 transm_maxscf_reached = .false.
492
493 energy_old = 0.0_dp
494 IF (ls_scf_env%scf_history%istore > 0) energy_old = ls_scf_env%energy_init
495 check_convergence = .true.
496 iscf = 0
497 IF (ls_scf_env%ls_diis) THEN
498 diis_step = .false.
499 eps_diis = ls_scf_env%eps_diis
500 nmixing = ls_scf_env%nmixing
501 NULLIFY (diis_buffer)
502 ALLOCATE (diis_buffer)
503 CALL qs_diis_b_create_sparse(diis_buffer, &
504 nbuffer=ls_scf_env%max_diis)
505 CALL qs_diis_b_clear_sparse(diis_buffer)
506 CALL get_qs_env(qs_env, matrix_s=matrix_s)
507 END IF
508
509 CALL get_qs_env(qs_env, transport_env=transport_env, do_transport=do_transport)
510
511 ! the real SCF loop
512 DO
513
514 ! check on max SCF or timing/exit
515 CALL external_control(should_stop, "SCF", start_time=qs_env%start_time, target_time=qs_env%target_time)
516 IF (do_transport) THEN
517 maxscf_reached = should_stop .OR. iscf >= ls_scf_env%max_scf
518 ! one extra scf step for post-processing in transmission calculations
519 IF (transport_env%params%method .EQ. transport_transmission) THEN
520 IF (transm_maxscf_reached) THEN
521 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A)') "SCF not converged! "
522 EXIT
523 END IF
524 transm_maxscf_reached = maxscf_reached
525 ELSE
526 IF (maxscf_reached) THEN
527 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A)') "SCF not converged! "
528 EXIT
529 END IF
530 END IF
531 ELSE
532 IF (should_stop .OR. iscf >= ls_scf_env%max_scf) THEN
533 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A)') "SCF not converged! "
534 ! Skip Harris functional calculation if ground-state is NOT converged
535 IF (qs_env%energy_correction) THEN
536 CALL get_qs_env(qs_env, ec_env=ec_env)
537 IF (ec_env%skip_ec) ec_env%do_skip = .true.
538 END IF
539 EXIT
540 END IF
541 END IF
542
543 t1 = m_walltime()
544 iscf = iscf + 1
545
546 ! first get a copy of the current KS matrix
547 CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
548 DO ispin = 1, nspin
549 CALL matrix_qs_to_ls(ls_scf_env%matrix_ks(ispin), matrix_ks(ispin)%matrix, &
550 ls_scf_env%ls_mstruct, covariant=.true.)
551 IF (ls_scf_env%has_s_preconditioner) THEN
552 CALL apply_matrix_preconditioner(ls_scf_env%matrix_ks(ispin), "forward", &
553 ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv)
554 END IF
555 CALL dbcsr_filter(ls_scf_env%matrix_ks(ispin), ls_scf_env%eps_filter)
556 END DO
557 ! run curvy steps if required. Needs an idempotent DM (either perification or restart)
558 IF ((iscf > 1 .OR. ls_scf_env%scf_history%istore > 0) .AND. ls_scf_env%curvy_steps) THEN
559 CALL dm_ls_curvy_optimization(ls_scf_env, energy_old, check_convergence)
560 ELSE
561 ! turn the KS matrix in a density matrix
562 DO ispin = 1, nspin
563 IF (ls_scf_env%do_rho_mixing) THEN
564 CALL dbcsr_copy(matrix_mixing_old(ispin), ls_scf_env%matrix_ks(ispin))
565 ELSE
566 IF (iscf == 1) THEN
567 ! initialize the mixing matrix with the current state if needed
568 CALL dbcsr_copy(matrix_mixing_old(ispin), ls_scf_env%matrix_ks(ispin))
569 ELSE
570 IF (ls_scf_env%ls_diis) THEN ! ------- IF-DIIS+MIX--- START
571 IF (diis_step .AND. (iscf - 1) .GE. ls_scf_env%iter_ini_diis) THEN
572 IF (unit_nr > 0) THEN
573 WRITE (unit_nr, '(A61)') &
574 '*************************************************************'
575 WRITE (unit_nr, '(A50,2(I3,A1),L1,A1)') &
576 " Using DIIS mixed KS: (iscf,INI_DIIS,DIIS_STEP)=(", &
577 iscf, ",", ls_scf_env%iter_ini_diis, ",", diis_step, ")"
578 WRITE (unit_nr, '(A52)') &
579 " KS_nw= DIIS-Linear-Combination-Previous KS matrices"
580 WRITE (unit_nr, '(61A)') &
581 "*************************************************************"
582 END IF
583 CALL dbcsr_copy(matrix_mixing_old(ispin), & ! out
584 ls_scf_env%matrix_ks(ispin)) ! in
585 ELSE
586 IF (unit_nr > 0) THEN
587 WRITE (unit_nr, '(A57)') &
588 "*********************************************************"
589 WRITE (unit_nr, '(A23,F5.3,A25,I3)') &
590 " Using MIXING_FRACTION=", ls_scf_env%mixing_fraction, &
591 " to mix KS matrix: iscf=", iscf
592 WRITE (unit_nr, '(A7,F5.3,A6,F5.3,A7)') &
593 " KS_nw=", ls_scf_env%mixing_fraction, "*KS + ", &
594 1.0_dp - ls_scf_env%mixing_fraction, "*KS_old"
595 WRITE (unit_nr, '(A57)') &
596 "*********************************************************"
597 END IF
598 ! perform the mixing of ks matrices
599 CALL dbcsr_add(matrix_mixing_old(ispin), &
600 ls_scf_env%matrix_ks(ispin), &
601 1.0_dp - ls_scf_env%mixing_fraction, &
602 ls_scf_env%mixing_fraction)
603 END IF
604 ELSE ! otherwise
605 IF (unit_nr > 0) THEN
606 WRITE (unit_nr, '(A57)') &
607 "*********************************************************"
608 WRITE (unit_nr, '(A23,F5.3,A25,I3)') &
609 " Using MIXING_FRACTION=", ls_scf_env%mixing_fraction, &
610 " to mix KS matrix: iscf=", iscf
611 WRITE (unit_nr, '(A7,F5.3,A6,F5.3,A7)') &
612 " KS_nw=", ls_scf_env%mixing_fraction, "*KS + ", &
613 1.0_dp - ls_scf_env%mixing_fraction, "*KS_old"
614 WRITE (unit_nr, '(A57)') &
615 "*********************************************************"
616 END IF
617 ! perform the mixing of ks matrices
618 CALL dbcsr_add(matrix_mixing_old(ispin), &
619 ls_scf_env%matrix_ks(ispin), &
620 1.0_dp - ls_scf_env%mixing_fraction, &
621 ls_scf_env%mixing_fraction)
622 END IF ! ------- IF-DIIS+MIX--- END
623 END IF
624 END IF
625
626 ! compute the density matrix that matches it
627 ! we need the proper number of states
628 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
629 IF (ls_scf_env%nspins == 1) nelectron_spin_real = nelectron_spin_real/2
630
631 IF (do_transport) THEN
632 IF (ls_scf_env%has_s_preconditioner) &
633 cpabort("NOT YET IMPLEMENTED with S preconditioner. ")
634 IF (ls_scf_env%ls_mstruct%cluster_type .NE. ls_cluster_atomic) &
635 cpabort("NOT YET IMPLEMENTED with molecular clustering. ")
636
637 extra_scf = maxscf_reached .OR. scf_converged
638 ! get the current Kohn-Sham matrix (ks) and return matrix_p evaluated using an external C routine
639 CALL external_scf_method(transport_env, ls_scf_env%matrix_s, matrix_mixing_old(ispin), &
640 ls_scf_env%matrix_p(ispin), nelectron_spin_real, ls_scf_env%natoms, &
641 energy_diff, iscf, extra_scf)
642
643 ELSE
644 SELECT CASE (ls_scf_env%purification_method)
645 CASE (ls_scf_sign)
646 CALL density_matrix_sign(ls_scf_env%matrix_p(ispin), ls_scf_env%mu_spin(ispin), ls_scf_env%fixed_mu, &
647 ls_scf_env%sign_method, ls_scf_env%sign_order, matrix_mixing_old(ispin), &
648 ls_scf_env%matrix_s, ls_scf_env%matrix_s_inv, nelectron_spin_real, &
649 ls_scf_env%eps_filter, ls_scf_env%sign_symmetric, ls_scf_env%submatrix_sign_method, &
650 ls_scf_env%matrix_s_sqrt_inv)
651 CASE (ls_scf_tc2)
652 CALL density_matrix_tc2(ls_scf_env%matrix_p(ispin), matrix_mixing_old(ispin), ls_scf_env%matrix_s_sqrt_inv, &
653 nelectron_spin_real, ls_scf_env%eps_filter, ls_scf_env%homo_spin(ispin), &
654 ls_scf_env%lumo_spin(ispin), non_monotonic=ls_scf_env%non_monotonic, &
655 eps_lanczos=ls_scf_env%eps_lanczos, max_iter_lanczos=ls_scf_env%max_iter_lanczos)
656 CASE (ls_scf_trs4)
657 CALL density_matrix_trs4(ls_scf_env%matrix_p(ispin), matrix_mixing_old(ispin), ls_scf_env%matrix_s_sqrt_inv, &
658 nelectron_spin_real, ls_scf_env%eps_filter, ls_scf_env%homo_spin(ispin), &
659 ls_scf_env%lumo_spin(ispin), ls_scf_env%mu_spin(ispin), &
660 dynamic_threshold=ls_scf_env%dynamic_threshold, &
661 matrix_ks_deviation=matrix_ks_deviation(ispin), &
662 eps_lanczos=ls_scf_env%eps_lanczos, max_iter_lanczos=ls_scf_env%max_iter_lanczos)
663 CASE (ls_scf_pexsi)
664 IF (ls_scf_env%has_s_preconditioner) &
665 cpabort("S preconditioning not implemented in combination with the PEXSI library. ")
666 IF (ls_scf_env%ls_mstruct%cluster_type .NE. ls_cluster_atomic) &
667 CALL cp_abort(__location__, &
668 "Molecular clustering not implemented in combination with the PEXSI library. ")
669 CALL density_matrix_pexsi(ls_scf_env%pexsi, ls_scf_env%matrix_p(ispin), ls_scf_env%pexsi%matrix_w(ispin), &
670 ls_scf_env%pexsi%kTS(ispin), matrix_mixing_old(ispin), ls_scf_env%matrix_s, &
671 nelectron_spin_real, ls_scf_env%mu_spin(ispin), iscf, ispin)
672 END SELECT
673 END IF
674
675 IF (ls_scf_env%has_s_preconditioner) THEN
676 CALL apply_matrix_preconditioner(ls_scf_env%matrix_p(ispin), "forward", &
677 ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv)
678 END IF
679 CALL dbcsr_filter(ls_scf_env%matrix_p(ispin), ls_scf_env%eps_filter)
680
681 IF (ls_scf_env%nspins == 1) CALL dbcsr_scale(ls_scf_env%matrix_p(ispin), 2.0_dp)
682
683 END DO
684 END IF
685
686 ! compute the corresponding new energy KS matrix and new energy
687 CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, energy_new, iscf)
688
689 IF (ls_scf_env%do_pexsi) THEN
690 CALL pexsi_to_qs(ls_scf_env, qs_env, kts=ls_scf_env%pexsi%kTS)
691 END IF
692
693 ! report current SCF loop
694 energy_diff = energy_new - energy_old
695 energy_old = energy_new
696
697 t2 = m_walltime()
698 IF (unit_nr > 0) THEN
699 WRITE (unit_nr, *)
700 WRITE (unit_nr, '(T2,A,I6,F20.9,F20.9,F12.6)') "SCF", iscf, energy_new, energy_diff, t2 - t1
701 WRITE (unit_nr, *)
702 CALL m_flush(unit_nr)
703 END IF
704
705 IF (do_transport) THEN
706 scf_converged = check_convergence .AND. abs(energy_diff) < ls_scf_env%eps_scf*ls_scf_env%nelectron_total
707 ! one extra scf step for post-processing in transmission calculations
708 IF (transport_env%params%method .EQ. transport_transmission) THEN
709 IF (transm_scf_converged) EXIT
710 transm_scf_converged = scf_converged
711 ELSE
712 IF (scf_converged) THEN
713 IF (unit_nr > 0) WRITE (unit_nr, '(/,T2,A,I5,A/)') "SCF run converged in ", iscf, " steps."
714 EXIT
715 END IF
716 END IF
717 ELSE
718 ! exit criterion on the energy only for the time being
719 IF (check_convergence .AND. abs(energy_diff) < ls_scf_env%eps_scf*ls_scf_env%nelectron_total) THEN
720 IF (unit_nr > 0) WRITE (unit_nr, '(/,T2,A,I5,A/)') "SCF run converged in ", iscf, " steps."
721 ! Skip Harris functional calculation if ground-state is NOT converged
722 IF (qs_env%energy_correction) THEN
723 CALL get_qs_env(qs_env, ec_env=ec_env)
724 IF (ec_env%skip_ec) ec_env%do_skip = .false.
725 END IF
726 EXIT
727 END IF
728 END IF
729
730 IF (ls_scf_env%ls_diis) THEN
731! diis_buffer, buffer with 1) Kohn-Sham history matrix,
732! 2) KS error history matrix (f=KPS-SPK),
733! 3) B matrix (for finding DIIS weighting coefficients)
734 CALL qs_diis_b_step_4lscf(diis_buffer, qs_env, ls_scf_env, unit_nr, &
735 iscf, diis_step, eps_diis, nmixing, matrix_s(1)%matrix, &
736 ls_scf_env%eps_filter)
737 END IF
738
739 IF (ls_scf_env%do_pexsi) THEN
740 CALL pexsi_set_convergence_tolerance(ls_scf_env%pexsi, energy_diff, &
741 ls_scf_env%eps_scf*ls_scf_env%nelectron_total, &
742 ! initialize in second scf step of first SCF cycle:
743 (iscf .EQ. 2) .AND. (ls_scf_env%scf_history%istore .EQ. 0), &
744 check_convergence)
745 END IF
746
747 END DO
748
749 ! free storage
750 IF (ls_scf_env%ls_diis) THEN
751 CALL qs_diis_b_release_sparse(diis_buffer)
752 DEALLOCATE (diis_buffer)
753 END IF
754 DO ispin = 1, nspin
755 CALL dbcsr_release(matrix_mixing_old(ispin))
756 CALL dbcsr_release(matrix_ks_deviation(ispin))
757 END DO
758 DEALLOCATE (matrix_mixing_old, matrix_ks_deviation)
759
760 CALL timestop(handle)
761
762 END SUBROUTINE ls_scf_main
763
764! **************************************************************************************************
765!> \brief after SCF we have a density matrix, and the self consistent KS matrix
766!> analyze its properties.
767!> \param qs_env ...
768!> \param ls_scf_env ...
769!> \par History
770!> 2010.10 created [Joost VandeVondele]
771!> \author Joost VandeVondele
772! **************************************************************************************************
773 SUBROUTINE ls_scf_post(qs_env, ls_scf_env)
774 TYPE(qs_environment_type), POINTER :: qs_env
775 TYPE(ls_scf_env_type) :: ls_scf_env
776
777 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_post'
778
779 INTEGER :: handle, ispin, unit_nr
780 REAL(kind=dp) :: occ
781 TYPE(cp_logger_type), POINTER :: logger
782 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_w
783 TYPE(dft_control_type), POINTER :: dft_control
784
785 CALL timeset(routinen, handle)
786
787 CALL get_qs_env(qs_env, dft_control=dft_control)
788
789 ! get a useful output_unit
790 logger => cp_get_default_logger()
791 IF (logger%para_env%is_source()) THEN
792 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
793 ELSE
794 unit_nr = -1
795 END IF
796
797 ! store the matrix for a next scf run
798 IF (.NOT. ls_scf_env%do_pao) &
799 CALL ls_scf_store_result(ls_scf_env)
800
801 ! write homo and lumo energy and occupation (if not already part of the output)
802 IF (ls_scf_env%curvy_steps) THEN
803 CALL post_scf_homo_lumo(ls_scf_env)
804
805 ! always report P occ
806 IF (unit_nr > 0) WRITE (unit_nr, *) ""
807 DO ispin = 1, ls_scf_env%nspins
808 occ = dbcsr_get_occupation(ls_scf_env%matrix_p(ispin))
809 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,F20.12)') "Density matrix (P) occupation ", occ
810 END DO
811 END IF
812
813 ! compute the matrix_w if associated
814 IF (ls_scf_env%calculate_forces) THEN
815 CALL get_qs_env(qs_env, matrix_w=matrix_w)
816 cpassert(ASSOCIATED(matrix_w))
817 IF (ls_scf_env%do_pexsi) THEN
818 CALL pexsi_to_qs(ls_scf_env, qs_env, matrix_w=ls_scf_env%pexsi%matrix_w)
819 ELSE
820 CALL calculate_w_matrix_ls(matrix_w, ls_scf_env)
821 END IF
822 END IF
823
824 ! compute properties
825
826 IF (ls_scf_env%perform_mu_scan) CALL post_scf_mu_scan(ls_scf_env)
827
828 IF (ls_scf_env%report_all_sparsities) CALL post_scf_sparsities(ls_scf_env)
829
830 IF (dft_control%qs_control%dftb) THEN
831 CALL scf_post_calculation_tb(qs_env, "DFTB", .true.)
832 ELSE IF (dft_control%qs_control%xtb) THEN
833 CALL scf_post_calculation_tb(qs_env, "xTB", .true.)
834 ELSE
835 CALL write_mo_free_results(qs_env)
836 END IF
837
838 IF (ls_scf_env%chebyshev%compute_chebyshev) CALL compute_chebyshev(qs_env, ls_scf_env)
839
840 IF (.true.) CALL post_scf_experiment()
841
842 IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
843 !
844 ELSE
845 CALL qs_scf_post_moments(qs_env%input, logger, qs_env, unit_nr)
846 END IF
847
848 ! clean up used data
849
850 CALL dbcsr_release(ls_scf_env%matrix_s)
851 CALL deallocate_curvy_data(ls_scf_env%curvy_data)
852
853 IF (ls_scf_env%has_s_preconditioner) THEN
854 CALL dbcsr_release(ls_scf_env%matrix_bs_sqrt)
855 CALL dbcsr_release(ls_scf_env%matrix_bs_sqrt_inv)
856 END IF
857
858 IF (ls_scf_env%needs_s_inv) THEN
859 CALL dbcsr_release(ls_scf_env%matrix_s_inv)
860 END IF
861
862 IF (ls_scf_env%use_s_sqrt) THEN
863 CALL dbcsr_release(ls_scf_env%matrix_s_sqrt)
864 CALL dbcsr_release(ls_scf_env%matrix_s_sqrt_inv)
865 END IF
866
867 DO ispin = 1, SIZE(ls_scf_env%matrix_ks)
868 CALL dbcsr_release(ls_scf_env%matrix_ks(ispin))
869 END DO
870 DEALLOCATE (ls_scf_env%matrix_ks)
871
872 IF (ls_scf_env%do_pexsi) &
873 CALL pexsi_finalize_scf(ls_scf_env%pexsi, ls_scf_env%mu_spin)
874
875 CALL timestop(handle)
876
877 END SUBROUTINE ls_scf_post
878
879! **************************************************************************************************
880!> \brief Compute the HOMO LUMO energies post SCF
881!> \param ls_scf_env ...
882!> \par History
883!> 2013.06 created [Joost VandeVondele]
884!> \author Joost VandeVondele
885! **************************************************************************************************
886 SUBROUTINE post_scf_homo_lumo(ls_scf_env)
887 TYPE(ls_scf_env_type) :: ls_scf_env
888
889 CHARACTER(len=*), PARAMETER :: routinen = 'post_scf_homo_lumo'
890
891 INTEGER :: handle, ispin, nspin, unit_nr
892 LOGICAL :: converged
893 REAL(kind=dp) :: eps_max, eps_min, homo, lumo
894 TYPE(cp_logger_type), POINTER :: logger
895 TYPE(dbcsr_type) :: matrix_k, matrix_p, matrix_tmp
896
897 CALL timeset(routinen, handle)
898
899 ! get a useful output_unit
900 logger => cp_get_default_logger()
901 IF (logger%para_env%is_source()) THEN
902 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
903 ELSE
904 unit_nr = -1
905 END IF
906
907 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A)') ""
908
909 ! TODO: remove these limitations
910 cpassert(.NOT. ls_scf_env%has_s_preconditioner)
911 cpassert(ls_scf_env%use_s_sqrt)
912
913 nspin = ls_scf_env%nspins
914
915 CALL dbcsr_create(matrix_p, template=ls_scf_env%matrix_p(1), matrix_type=dbcsr_type_no_symmetry)
916
917 CALL dbcsr_create(matrix_k, template=ls_scf_env%matrix_p(1), matrix_type=dbcsr_type_no_symmetry)
918
919 CALL dbcsr_create(matrix_tmp, template=ls_scf_env%matrix_p(1), matrix_type=dbcsr_type_no_symmetry)
920
921 DO ispin = 1, nspin
922 ! ortho basis ks
923 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt_inv, ls_scf_env%matrix_ks(ispin), &
924 0.0_dp, matrix_tmp, filter_eps=ls_scf_env%eps_filter)
925 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp, ls_scf_env%matrix_s_sqrt_inv, &
926 0.0_dp, matrix_k, filter_eps=ls_scf_env%eps_filter)
927
928 ! extremal eigenvalues ks
929 CALL arnoldi_extremal(matrix_k, eps_max, eps_min, max_iter=ls_scf_env%max_iter_lanczos, &
930 threshold=ls_scf_env%eps_lanczos, converged=converged)
931
932 ! ortho basis p
933 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt, ls_scf_env%matrix_p(ispin), &
934 0.0_dp, matrix_tmp, filter_eps=ls_scf_env%eps_filter)
935 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp, ls_scf_env%matrix_s_sqrt, &
936 0.0_dp, matrix_p, filter_eps=ls_scf_env%eps_filter)
937 IF (nspin == 1) CALL dbcsr_scale(matrix_p, 0.5_dp)
938
939 ! go compute homo lumo
940 CALL compute_homo_lumo(matrix_k, matrix_p, eps_min, eps_max, ls_scf_env%eps_filter, &
941 ls_scf_env%max_iter_lanczos, ls_scf_env%eps_lanczos, homo, lumo, unit_nr)
942
943 END DO
944
945 CALL dbcsr_release(matrix_p)
946 CALL dbcsr_release(matrix_k)
947 CALL dbcsr_release(matrix_tmp)
948
949 CALL timestop(handle)
950
951 END SUBROUTINE post_scf_homo_lumo
952
953! **************************************************************************************************
954!> \brief Compute the density matrix for various values of the chemical potential
955!> \param ls_scf_env ...
956!> \par History
957!> 2010.10 created [Joost VandeVondele]
958!> \author Joost VandeVondele
959! **************************************************************************************************
960 SUBROUTINE post_scf_mu_scan(ls_scf_env)
961 TYPE(ls_scf_env_type) :: ls_scf_env
962
963 CHARACTER(len=*), PARAMETER :: routinen = 'post_scf_mu_scan'
964
965 INTEGER :: handle, imu, ispin, nelectron_spin_real, &
966 nmu, nspin, unit_nr
967 REAL(kind=dp) :: mu, t1, t2, trace
968 TYPE(cp_logger_type), POINTER :: logger
969 TYPE(dbcsr_type) :: matrix_p
970
971 CALL timeset(routinen, handle)
972
973 ! get a useful output_unit
974 logger => cp_get_default_logger()
975 IF (logger%para_env%is_source()) THEN
976 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
977 ELSE
978 unit_nr = -1
979 END IF
980
981 nspin = ls_scf_env%nspins
982
983 CALL dbcsr_create(matrix_p, template=ls_scf_env%matrix_p(1))
984
985 nmu = 10
986 DO imu = 0, nmu
987
988 t1 = m_walltime()
989
990 mu = -0.4_dp + imu*(0.1_dp + 0.4_dp)/nmu
991
992 IF (unit_nr > 0) WRITE (unit_nr, *) "------- starting with mu ", mu
993
994 DO ispin = 1, nspin
995 ! we need the proper number of states
996 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
997 IF (ls_scf_env%nspins == 1) nelectron_spin_real = nelectron_spin_real/2
998
999 CALL density_matrix_sign_fixed_mu(matrix_p, trace, mu, ls_scf_env%sign_method, &
1000 ls_scf_env%sign_order, ls_scf_env%matrix_ks(ispin), &
1001 ls_scf_env%matrix_s, ls_scf_env%matrix_s_inv, &
1002 ls_scf_env%eps_filter, ls_scf_env%sign_symmetric, &
1003 ls_scf_env%submatrix_sign_method, ls_scf_env%matrix_s_sqrt_inv)
1004 END DO
1005
1006 t2 = m_walltime()
1007
1008 IF (unit_nr > 0) WRITE (unit_nr, *) " obtained ", mu, trace, t2 - t1
1009
1010 END DO
1011
1012 CALL dbcsr_release(matrix_p)
1013
1014 CALL timestop(handle)
1015
1016 END SUBROUTINE post_scf_mu_scan
1017
1018! **************************************************************************************************
1019!> \brief Report on the sparsities of various interesting matrices.
1020!>
1021!> \param ls_scf_env ...
1022!> \par History
1023!> 2010.10 created [Joost VandeVondele]
1024!> \author Joost VandeVondele
1025! **************************************************************************************************
1026 SUBROUTINE post_scf_sparsities(ls_scf_env)
1027 TYPE(ls_scf_env_type) :: ls_scf_env
1028
1029 CHARACTER(len=*), PARAMETER :: routinen = 'post_scf_sparsities'
1030
1031 CHARACTER(LEN=default_string_length) :: title
1032 INTEGER :: handle, ispin, nspin, unit_nr
1033 TYPE(cp_logger_type), POINTER :: logger
1034 TYPE(dbcsr_type) :: matrix_tmp1, matrix_tmp2
1035
1036 CALL timeset(routinen, handle)
1037
1038 ! get a useful output_unit
1039 logger => cp_get_default_logger()
1040 IF (logger%para_env%is_source()) THEN
1041 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1042 ELSE
1043 unit_nr = -1
1044 END IF
1045
1046 nspin = ls_scf_env%nspins
1047
1048 IF (unit_nr > 0) THEN
1049 WRITE (unit_nr, '()')
1050 WRITE (unit_nr, '(T2,A,E17.3)') "Sparsity reports for eps_filter: ", ls_scf_env%eps_filter
1051 WRITE (unit_nr, '()')
1052 END IF
1053
1054 CALL report_matrix_sparsity(ls_scf_env%matrix_s, unit_nr, "overlap matrix (S)", &
1055 ls_scf_env%eps_filter)
1056
1057 DO ispin = 1, nspin
1058 WRITE (title, '(A,I3)') "Kohn-Sham matrix (H) for spin ", ispin
1059 CALL report_matrix_sparsity(ls_scf_env%matrix_ks(ispin), unit_nr, title, &
1060 ls_scf_env%eps_filter)
1061 END DO
1062
1063 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
1064 CALL dbcsr_create(matrix_tmp2, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
1065
1066 DO ispin = 1, nspin
1067 WRITE (title, '(A,I3)') "Density matrix (P) for spin ", ispin
1068 CALL report_matrix_sparsity(ls_scf_env%matrix_p(ispin), unit_nr, title, &
1069 ls_scf_env%eps_filter)
1070
1071 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s, ls_scf_env%matrix_p(ispin), &
1072 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
1073
1074 WRITE (title, '(A,I3,A)') "S * P(", ispin, ")"
1075 CALL report_matrix_sparsity(matrix_tmp1, unit_nr, title, ls_scf_env%eps_filter)
1076
1077 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_s, &
1078 0.0_dp, matrix_tmp2, filter_eps=ls_scf_env%eps_filter)
1079 WRITE (title, '(A,I3,A)') "S * P(", ispin, ") * S"
1080 CALL report_matrix_sparsity(matrix_tmp2, unit_nr, title, ls_scf_env%eps_filter)
1081 END DO
1082
1083 IF (ls_scf_env%needs_s_inv) THEN
1084 CALL report_matrix_sparsity(ls_scf_env%matrix_s_inv, unit_nr, "inv(S)", &
1085 ls_scf_env%eps_filter)
1086 DO ispin = 1, nspin
1087 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_inv, ls_scf_env%matrix_ks(ispin), &
1088 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
1089
1090 WRITE (title, '(A,I3,A)') "inv(S) * H(", ispin, ")"
1091 CALL report_matrix_sparsity(matrix_tmp1, unit_nr, title, ls_scf_env%eps_filter)
1092 END DO
1093 END IF
1094
1095 IF (ls_scf_env%use_s_sqrt) THEN
1096
1097 CALL report_matrix_sparsity(ls_scf_env%matrix_s_sqrt, unit_nr, "sqrt(S)", &
1098 ls_scf_env%eps_filter)
1099 CALL report_matrix_sparsity(ls_scf_env%matrix_s_sqrt_inv, unit_nr, "inv(sqrt(S))", &
1100 ls_scf_env%eps_filter)
1101
1102 DO ispin = 1, nspin
1103 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt_inv, ls_scf_env%matrix_ks(ispin), &
1104 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
1105 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_s_sqrt_inv, &
1106 0.0_dp, matrix_tmp2, filter_eps=ls_scf_env%eps_filter)
1107 WRITE (title, '(A,I3,A)') "inv(sqrt(S)) * H(", ispin, ") * inv(sqrt(S))"
1108 CALL report_matrix_sparsity(matrix_tmp2, unit_nr, title, ls_scf_env%eps_filter)
1109 END DO
1110
1111 DO ispin = 1, nspin
1112 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt, ls_scf_env%matrix_p(ispin), &
1113 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
1114 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_s_sqrt, &
1115 0.0_dp, matrix_tmp2, filter_eps=ls_scf_env%eps_filter)
1116 WRITE (title, '(A,I3,A)') "sqrt(S) * P(", ispin, ") * sqrt(S)"
1117 CALL report_matrix_sparsity(matrix_tmp2, unit_nr, title, ls_scf_env%eps_filter)
1118 END DO
1119
1120 END IF
1121
1122 CALL dbcsr_release(matrix_tmp1)
1123 CALL dbcsr_release(matrix_tmp2)
1124
1125 CALL timestop(handle)
1126
1127 END SUBROUTINE post_scf_sparsities
1128
1129! **************************************************************************************************
1130!> \brief Helper routine to report on the sparsity of a single matrix,
1131!> for several filtering values
1132!> \param matrix ...
1133!> \param unit_nr ...
1134!> \param title ...
1135!> \param eps ...
1136!> \par History
1137!> 2010.10 created [Joost VandeVondele]
1138!> \author Joost VandeVondele
1139! **************************************************************************************************
1140 SUBROUTINE report_matrix_sparsity(matrix, unit_nr, title, eps)
1141 TYPE(dbcsr_type) :: matrix
1142 INTEGER :: unit_nr
1143 CHARACTER(LEN=*) :: title
1144 REAL(kind=dp) :: eps
1145
1146 CHARACTER(len=*), PARAMETER :: routinen = 'report_matrix_sparsity'
1147
1148 INTEGER :: handle
1149 REAL(kind=dp) :: eps_local, occ
1150 TYPE(dbcsr_type) :: matrix_tmp
1151
1152 CALL timeset(routinen, handle)
1153 CALL dbcsr_create(matrix_tmp, template=matrix, name=trim(title))
1154 CALL dbcsr_copy(matrix_tmp, matrix, name=trim(title))
1155
1156 IF (unit_nr > 0) THEN
1157 WRITE (unit_nr, '(T2,A)') "Sparsity for : "//trim(title)
1158 END IF
1159
1160 eps_local = max(eps, 10e-14_dp)
1161 DO
1162 IF (eps_local > 1.1_dp) EXIT
1163 CALL dbcsr_filter(matrix_tmp, eps_local)
1164 occ = dbcsr_get_occupation(matrix_tmp)
1165 IF (unit_nr > 0) WRITE (unit_nr, '(T2,F16.12,A3,F16.12)') eps_local, " : ", occ
1166 eps_local = eps_local*10
1167 END DO
1168
1169 CALL dbcsr_release(matrix_tmp)
1170
1171 CALL timestop(handle)
1172
1173 END SUBROUTINE report_matrix_sparsity
1174
1175! **************************************************************************************************
1176!> \brief Compute matrix_w as needed for the forces
1177!> \param matrix_w ...
1178!> \param ls_scf_env ...
1179!> \par History
1180!> 2010.11 created [Joost VandeVondele]
1181!> \author Joost VandeVondele
1182! **************************************************************************************************
1183 SUBROUTINE calculate_w_matrix_ls(matrix_w, ls_scf_env)
1184 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_w
1185 TYPE(ls_scf_env_type) :: ls_scf_env
1186
1187 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_w_matrix_ls'
1188
1189 INTEGER :: handle, ispin
1190 REAL(kind=dp) :: scaling
1191 TYPE(dbcsr_type) :: matrix_tmp1, matrix_tmp2, matrix_tmp3
1192
1193 CALL timeset(routinen, handle)
1194
1195 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
1196 CALL dbcsr_create(matrix_tmp2, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
1197 CALL dbcsr_create(matrix_tmp3, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
1198
1199 IF (ls_scf_env%nspins == 1) THEN
1200 scaling = 0.5_dp
1201 ELSE
1202 scaling = 1.0_dp
1203 END IF
1204
1205 DO ispin = 1, ls_scf_env%nspins
1206
1207 CALL dbcsr_copy(matrix_tmp3, ls_scf_env%matrix_ks(ispin))
1208 IF (ls_scf_env%has_s_preconditioner) THEN
1209 CALL apply_matrix_preconditioner(matrix_tmp3, "backward", &
1210 ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv)
1211 END IF
1212 CALL dbcsr_filter(matrix_tmp3, ls_scf_env%eps_filter)
1213
1214 CALL dbcsr_multiply("N", "N", scaling, ls_scf_env%matrix_p(ispin), matrix_tmp3, &
1215 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
1216 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_p(ispin), &
1217 0.0_dp, matrix_tmp2, filter_eps=ls_scf_env%eps_filter)
1218 CALL matrix_ls_to_qs(matrix_w(ispin)%matrix, matrix_tmp2, ls_scf_env%ls_mstruct, covariant=.false.)
1219 END DO
1220
1221 CALL dbcsr_release(matrix_tmp1)
1222 CALL dbcsr_release(matrix_tmp2)
1223 CALL dbcsr_release(matrix_tmp3)
1224
1225 CALL timestop(handle)
1226
1227 END SUBROUTINE calculate_w_matrix_ls
1228
1229! **************************************************************************************************
1230!> \brief a place for quick experiments
1231!> \par History
1232!> 2010.11 created [Joost VandeVondele]
1233!> \author Joost VandeVondele
1234! **************************************************************************************************
1235 SUBROUTINE post_scf_experiment()
1236
1237 CHARACTER(len=*), PARAMETER :: routinen = 'post_scf_experiment'
1238
1239 INTEGER :: handle, unit_nr
1240 TYPE(cp_logger_type), POINTER :: logger
1241
1242 CALL timeset(routinen, handle)
1243
1244 ! get a useful output_unit
1245 logger => cp_get_default_logger()
1246 IF (logger%para_env%is_source()) THEN
1247 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1248 ELSE
1249 unit_nr = -1
1250 END IF
1251
1252 CALL timestop(handle)
1253 END SUBROUTINE post_scf_experiment
1254
1255END MODULE dm_ls_scf
iterate_matrix::purify_mcweeny
Definition iterate_matrix.F:53
arnoldi_api
arnoldi iteration using dbcsr
Definition arnoldi_api.F:15
arnoldi_api::arnoldi_extremal
subroutine, public arnoldi_extremal(matrix_a, max_ev, min_ev, converged, threshold, max_iter)
simple wrapper to estimate extremal eigenvalues with arnoldi, using the old lanczos interface this hi...
Definition arnoldi_api.F:254
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::kuhne2007
integer, save, public kuhne2007
Definition bibliography.F:43
bibliography::kolafa2004
integer, save, public kolafa2004
Definition bibliography.F:43
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_external_control
Routines to handle the external control of CP2K.
Definition cp_external_control.F:15
cp_external_control::external_control
subroutine, public external_control(should_stop, flag, globenv, target_time, start_time, force_check)
External manipulations during a run : when the <PROJECT_NAME>.EXIT_$runtype command is sent the progr...
Definition cp_external_control.F:90
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
dm_ls_chebyshev
Routines using linear scaling chebyshev methods.
Definition dm_ls_chebyshev.F:14
dm_ls_chebyshev::compute_chebyshev
subroutine, public compute_chebyshev(qs_env, ls_scf_env)
compute properties based on chebyshev expansion
Definition dm_ls_chebyshev.F:102
dm_ls_scf_curvy
density matrix optimization using exponential transformations
Definition dm_ls_scf_curvy.F:15
dm_ls_scf_curvy::dm_ls_curvy_optimization
subroutine, public dm_ls_curvy_optimization(ls_scf_env, energy, check_conv)
driver routine for Head-Gordon curvy step approach
Definition dm_ls_scf_curvy.F:57
dm_ls_scf_curvy::deallocate_curvy_data
subroutine, public deallocate_curvy_data(curvy_data)
...
Definition dm_ls_scf_curvy.F:759
dm_ls_scf_methods
lower level routines for linear scaling SCF
Definition dm_ls_scf_methods.F:14
dm_ls_scf_methods::ls_scf_init_matrix_s
subroutine, public ls_scf_init_matrix_s(matrix_s, ls_scf_env)
initialize S matrix related properties (sqrt, inverse...) Might be factored-out since this seems comm...
Definition dm_ls_scf_methods.F:72
dm_ls_scf_methods::density_matrix_sign_fixed_mu
subroutine, public density_matrix_sign_fixed_mu(matrix_p, trace, mu, sign_method, sign_order, matrix_ks, matrix_s, matrix_s_inv, threshold, sign_symmetric, submatrix_sign_method, matrix_s_sqrt_inv)
for a fixed mu, compute the corresponding density matrix and its trace
Definition dm_ls_scf_methods.F:484
dm_ls_scf_methods::apply_matrix_preconditioner
subroutine, public apply_matrix_preconditioner(matrix, direction, matrix_bs_sqrt, matrix_bs_sqrt_inv)
apply a preconditioner either forward (precondition) inv(sqrt(bs)) * A * inv(sqrt(bs)) backward (rest...
Definition dm_ls_scf_methods.F:316
dm_ls_scf_methods::density_matrix_sign
subroutine, public density_matrix_sign(matrix_p, mu, fixed_mu, sign_method, sign_order, matrix_ks, matrix_s, matrix_s_inv, nelectron, threshold, sign_symmetric, submatrix_sign_method, matrix_s_sqrt_inv)
compute the density matrix with a trace that is close to nelectron. take a mu as input,...
Definition dm_ls_scf_methods.F:374
dm_ls_scf_methods::compute_homo_lumo
subroutine, public compute_homo_lumo(matrix_k, matrix_p, eps_min, eps_max, threshold, max_iter_lanczos, eps_lanczos, homo, lumo, unit_nr)
compute the homo and lumo given a KS matrix and a density matrix in the orthonormalized basis and the...
Definition dm_ls_scf_methods.F:1282
dm_ls_scf_methods::density_matrix_trs4
subroutine, public density_matrix_trs4(matrix_p, matrix_ks, matrix_s_sqrt_inv, nelectron, threshold, e_homo, e_lumo, e_mu, dynamic_threshold, matrix_ks_deviation, max_iter_lanczos, eps_lanczos, converged)
compute the density matrix using a trace-resetting algorithm
Definition dm_ls_scf_methods.F:723
dm_ls_scf_methods::density_matrix_tc2
subroutine, public density_matrix_tc2(matrix_p, matrix_ks, matrix_s_sqrt_inv, nelectron, threshold, e_homo, e_lumo, non_monotonic, eps_lanczos, max_iter_lanczos)
compute the density matrix using a non monotonic trace conserving algorithm based on SIAM DOI....
Definition dm_ls_scf_methods.F:1018
dm_ls_scf_qs
Routines for a linear scaling quickstep SCF run based on the density matrix, with a focus on the inte...
Definition dm_ls_scf_qs.F:15
dm_ls_scf_qs::matrix_ls_to_qs
subroutine, public matrix_ls_to_qs(matrix_qs, matrix_ls, ls_mstruct, covariant, keep_sparsity)
second link to QS, copy a LS matrix to QS matrix used to isolate QS style matrices from LS style will...
Definition dm_ls_scf_qs.F:307
dm_ls_scf_qs::ls_scf_dm_to_ks
subroutine, public ls_scf_dm_to_ks(qs_env, ls_scf_env, energy_new, iscf)
use the density matrix in ls_scf_env to compute the new energy and KS matrix
Definition dm_ls_scf_qs.F:546
dm_ls_scf_qs::rho_mixing_ls_init
subroutine, public rho_mixing_ls_init(qs_env, ls_scf_env)
Initialize g-space density mixing.
Definition dm_ls_scf_qs.F:695
dm_ls_scf_qs::matrix_ls_create
subroutine, public matrix_ls_create(matrix_ls, matrix_qs, ls_mstruct)
create a matrix for use (and as a template) in ls based on a qs template
Definition dm_ls_scf_qs.F:97
dm_ls_scf_qs::matrix_qs_to_ls
subroutine, public matrix_qs_to_ls(matrix_ls, matrix_qs, ls_mstruct, covariant)
first link to QS, copy a QS matrix to LS matrix used to isolate QS style matrices from LS style will ...
Definition dm_ls_scf_qs.F:213
dm_ls_scf_qs::ls_scf_init_qs
subroutine, public ls_scf_init_qs(qs_env)
further required initialization of QS. Might be factored-out since this seems common code with the ot...
Definition dm_ls_scf_qs.F:408
dm_ls_scf_qs::ls_scf_qs_atomic_guess
subroutine, public ls_scf_qs_atomic_guess(qs_env, energy)
get an atomic initial guess
Definition dm_ls_scf_qs.F:465
dm_ls_scf_types
Types needed for a linear scaling quickstep SCF run based on the density matrix.
Definition dm_ls_scf_types.F:15
dm_ls_scf
Routines for a linear scaling quickstep SCF run based on the density matrix.
Definition dm_ls_scf.F:15
dm_ls_scf::post_scf_sparsities
subroutine, public post_scf_sparsities(ls_scf_env)
Report on the sparsities of various interesting matrices.
Definition dm_ls_scf.F:1027
dm_ls_scf::calculate_w_matrix_ls
subroutine, public calculate_w_matrix_ls(matrix_w, ls_scf_env)
Compute matrix_w as needed for the forces.
Definition dm_ls_scf.F:1184
dm_ls_scf::ls_scf
subroutine, public ls_scf(qs_env)
perform an linear scaling scf procedure: entry point
Definition dm_ls_scf.F:108
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.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::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:201
input_constants::ls_scf_pexsi
integer, parameter, public ls_scf_pexsi
Definition input_constants.F:960
input_constants::ls_scf_trs4
integer, parameter, public ls_scf_trs4
Definition input_constants.F:960
input_constants::ls_scf_sign
integer, parameter, public ls_scf_sign
Definition input_constants.F:960
input_constants::ls_scf_tc2
integer, parameter, public ls_scf_tc2
Definition input_constants.F:960
input_constants::transport_transmission
integer, parameter, public transport_transmission
Definition input_constants.F:1186
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:201
input_constants::ls_cluster_atomic
integer, parameter, public ls_cluster_atomic
Definition input_constants.F:950
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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:106
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:123
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::binomial
elemental real(kind=dp) function, public binomial(n, k)
The binomial coefficient n over k for 0 <= k <= n is calculated, otherwise zero is returned.
Definition mathlib.F:205
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
pao_main
Main module for the PAO method.
Definition pao_main.F:12
pao_main::pao_post_scf
subroutine, public pao_post_scf(qs_env, ls_scf_env, pao_is_done)
Calculate PAO forces and store density matrix for future ASPC extrapolations.
Definition pao_main.F:316
pao_main::pao_update
subroutine, public pao_update(qs_env, ls_scf_env, pao_is_done)
Called after the SCF optimization, updates the PAO basis.
Definition pao_main.F:185
pao_main::pao_optimization_end
subroutine, public pao_optimization_end(ls_scf_env)
Finish a PAO optimization run.
Definition pao_main.F:345
pao_main::pao_optimization_start
subroutine, public pao_optimization_start(qs_env, ls_scf_env)
Start a PAO optimization run.
Definition pao_main.F:108
pexsi_methods
Methods using the PEXSI library to calculate the density matrix and related quantities using the Kohn...
Definition pexsi_methods.F:17
pexsi_methods::pexsi_to_qs
subroutine, public pexsi_to_qs(ls_scf_env, qs_env, kts, matrix_w)
Pass energy weighted density matrix and entropic energy contribution to QS environment.
Definition pexsi_methods.F:582
pexsi_methods::density_matrix_pexsi
subroutine, public density_matrix_pexsi(pexsi_env, matrix_p, matrix_w, kts, matrix_ks, matrix_s, nelectron_exact, mu, iscf, ispin)
Calculate density matrix, energy-weighted density matrix and entropic energy contribution with the DF...
Definition pexsi_methods.F:303
pexsi_methods::pexsi_finalize_scf
subroutine, public pexsi_finalize_scf(pexsi_env, mu_spin)
Deallocations and post-processing after SCF.
Definition pexsi_methods.F:239
pexsi_methods::pexsi_init_scf
subroutine, public pexsi_init_scf(ks_env, pexsi_env, template_matrix)
Initializations needed before SCF.
Definition pexsi_methods.F:165
pexsi_methods::pexsi_set_convergence_tolerance
subroutine, public pexsi_set_convergence_tolerance(pexsi_env, delta_scf, eps_scf, initialize, check_convergence)
Set PEXSI convergence tolerance (numElectronPEXSITolerance), adapted to the convergence error of the ...
Definition pexsi_methods.F:537
qs_diis_types
buffer for the diis of the scf
Definition qs_diis_types.F:14
qs_diis_types::qs_diis_b_release_sparse
subroutine, public qs_diis_b_release_sparse(diis_buffer)
releases the given diis buffer (see doc/ReferenceCounting.html)
Definition qs_diis_types.F:129
qs_diis
Apply the direct inversion in the iterative subspace (DIIS) of Pulay in the framework of an SCF itera...
Definition qs_diis.F:21
qs_diis::qs_diis_b_create_sparse
pure subroutine, public qs_diis_b_create_sparse(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer for LS-SCF calculation.
Definition qs_diis.F:847
qs_diis::qs_diis_b_step_4lscf
subroutine, public qs_diis_b_step_4lscf(diis_buffer, qs_env, ls_scf_env, unit_nr, iscf, diis_step, eps_diis, nmixing, s_matrix, threshold)
Update the SCF DIIS buffer in linear scaling SCF (LS-SCF), and if appropriate does a diis step.
Definition qs_diis.F:544
qs_diis::qs_diis_b_clear_sparse
pure subroutine, public qs_diis_b_clear_sparse(diis_buffer)
clears the DIIS buffer in LS-SCF calculation
Definition qs_diis.F:831
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_ks_types
Definition qs_ks_types.F:15
qs_scf_post_gpw
Does all kind of post scf calculations for GPW/GAPW.
Definition qs_scf_post_gpw.F:15
qs_scf_post_gpw::write_mo_free_results
subroutine, public write_mo_free_results(qs_env)
Write QS results always available (if switched on through the print_keys) Can be called from ls_scf.
Definition qs_scf_post_gpw.F:1881
qs_scf_post_gpw::qs_scf_post_moments
subroutine, public qs_scf_post_moments(input, logger, qs_env, output_unit)
Computes and prints electric moments.
Definition qs_scf_post_gpw.F:1198
qs_scf_post_tb
Does all kind of post scf calculations for DFTB.
Definition qs_scf_post_tb.F:15
qs_scf_post_tb::scf_post_calculation_tb
subroutine, public scf_post_calculation_tb(qs_env, tb_type, no_mos)
collects possible post - scf calculations and prints info / computes properties.
Definition qs_scf_post_tb.F:164
transport_env_types
CP2K transport environment and related C-interoperable types.
Definition transport_env_types.F:17
transport
routines for DFT+NEGF calculations (coupling with the quantum transport code OMEN)
Definition transport.F:19
transport::external_scf_method
subroutine, public external_scf_method(transport_env, matrix_s, matrix_ks, matrix_p, nelectron_spin, natoms, energy_diff, iscf, extra_scf)
SCF calcualtion with an externally evaluated density matrix.
Definition transport.F:369
transport::transport_initialize
subroutine, public transport_initialize(ks_env, transport_env, template_matrix)
initializes the transport environment
Definition transport.F:290
cp_control_types::dft_control_type
Definition cp_control_types.F:559
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
dm_ls_scf_types::ls_scf_env_type
Definition dm_ls_scf_types.F:88
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:53
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
molecule_types::molecule_type
Definition molecule_types.F:110
qs_diis_types::qs_diis_buffer_type_sparse
build array of pointers to diis buffers for sparse matrix case
Definition qs_diis_types.F:69
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:135
transport_env_types::transport_env_type
Definition transport_env_types.F:95