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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 2000-2025 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_dbcsr_api, ONLY: &
22 dbcsr_add, dbcsr_binary_read, dbcsr_binary_write, dbcsr_copy, dbcsr_create, &
23 dbcsr_distribution_type, dbcsr_filter, dbcsr_get_info, dbcsr_get_occupation, &
24 dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, &
25 dbcsr_type_no_symmetry
26 USE cp_dbcsr_contrib, ONLY: dbcsr_checksum
27 USE cp_external_control, ONLY: external_control
28 USE cp_log_handling, ONLY: cp_get_default_logger,&
29 cp_logger_get_default_unit_nr,&
30 cp_logger_type
31 USE dm_ls_chebyshev, ONLY: compute_chebyshev
32 USE dm_ls_scf_create, ONLY: ls_scf_create
33 USE dm_ls_scf_curvy, ONLY: deallocate_curvy_data,&
34 dm_ls_curvy_optimization
35 USE dm_ls_scf_methods, ONLY: apply_matrix_preconditioner,&
36 compute_homo_lumo,&
37 density_matrix_sign,&
38 density_matrix_sign_fixed_mu,&
39 density_matrix_tc2,&
40 density_matrix_trs4,&
41 ls_scf_init_matrix_s
42 USE dm_ls_scf_qs, ONLY: &
43 ls_nonscf_energy, ls_nonscf_ks, ls_scf_dm_to_ks, ls_scf_init_qs, ls_scf_qs_atomic_guess, &
44 matrix_ls_create, matrix_ls_to_qs, matrix_qs_to_ls, rho_mixing_ls_init
45 USE dm_ls_scf_types, ONLY: ls_scf_env_type
46 USE ec_env_types, ONLY: energy_correction_type
47 USE input_constants, ONLY: ls_cluster_atomic,&
48 ls_scf_pexsi,&
49 ls_scf_sign,&
50 ls_scf_tc2,&
51 ls_scf_trs4,&
52 transport_transmission
53 USE input_section_types, ONLY: section_vals_type
54 USE iterate_matrix, ONLY: purify_mcweeny
55 USE kinds, ONLY: default_path_length,&
56 default_string_length,&
57 dp
58 USE machine, ONLY: m_flush,&
59 m_walltime
60 USE mathlib, ONLY: binomial
61 USE molecule_types, ONLY: molecule_type
62 USE pao_main, ONLY: pao_optimization_end,&
63 pao_optimization_start,&
64 pao_post_scf,&
65 pao_update
66 USE pexsi_methods, ONLY: density_matrix_pexsi,&
67 pexsi_finalize_scf,&
68 pexsi_init_scf,&
69 pexsi_set_convergence_tolerance,&
70 pexsi_to_qs
71 USE qs_diis, ONLY: qs_diis_b_clear_sparse,&
72 qs_diis_b_create_sparse,&
73 qs_diis_b_step_4lscf
74 USE qs_diis_types, ONLY: qs_diis_b_release_sparse,&
75 qs_diis_buffer_type_sparse
76 USE qs_environment_types, ONLY: get_qs_env,&
77 qs_environment_type
78 USE qs_ks_types, ONLY: qs_ks_env_type
79 USE qs_nonscf_utils, ONLY: qs_nonscf_print_summary
80 USE qs_scf_post_gpw, ONLY: qs_scf_post_moments,&
81 write_mo_free_results
82 USE qs_scf_post_tb, ONLY: scf_post_calculation_tb
83 USE transport, ONLY: external_scf_method,&
84 transport_initialize
85 USE transport_env_types, ONLY: transport_env_type
86#include "./base/base_uses.f90"
87
88 IMPLICIT NONE
89
90 PRIVATE
91
92 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dm_ls_scf'
93
94 PUBLIC :: calculate_w_matrix_ls, ls_scf, post_scf_sparsities
95
96CONTAINS
97
98! **************************************************************************************************
99!> \brief perform an linear scaling scf procedure: entry point
100!>
101!> \param qs_env ...
102!> \param nonscf ...
103!> \par History
104!> 2010.10 created [Joost VandeVondele]
105!> \author Joost VandeVondele
106! **************************************************************************************************
107 SUBROUTINE ls_scf(qs_env, nonscf)
108 TYPE(qs_environment_type), POINTER :: qs_env
109 LOGICAL, INTENT(IN), OPTIONAL :: nonscf
110
111 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf'
112
113 INTEGER :: handle
114 LOGICAL :: do_scf, pao_is_done
115 TYPE(ls_scf_env_type), POINTER :: ls_scf_env
116
117 CALL timeset(routinen, handle)
118 do_scf = .true.
119 IF (PRESENT(nonscf)) do_scf = .NOT. nonscf
120
121 ! Moved here from qs_environment to remove dependencies
122 CALL ls_scf_create(qs_env)
123 CALL get_qs_env(qs_env, ls_scf_env=ls_scf_env)
124
125 IF (do_scf) THEN
126 CALL pao_optimization_start(qs_env, ls_scf_env)
127 pao_is_done = .false.
128 DO WHILE (.NOT. pao_is_done)
129 CALL ls_scf_init_scf(qs_env, ls_scf_env, .false.)
130 CALL pao_update(qs_env, ls_scf_env, pao_is_done)
131 CALL ls_scf_main(qs_env, ls_scf_env, .false.)
132 CALL pao_post_scf(qs_env, ls_scf_env, pao_is_done)
133 CALL ls_scf_post(qs_env, ls_scf_env)
134 END DO
135 CALL pao_optimization_end(ls_scf_env)
136 ELSE
137 CALL ls_scf_init_scf(qs_env, ls_scf_env, .true.)
138 CALL ls_scf_main(qs_env, ls_scf_env, .true.)
139 CALL ls_scf_post(qs_env, ls_scf_env)
140 END IF
141
142 CALL timestop(handle)
143
144 END SUBROUTINE ls_scf
145
146! **************************************************************************************************
147!> \brief initialization needed for scf
148!> \param qs_env ...
149!> \param ls_scf_env ...
150!> \param nonscf ...
151!> \par History
152!> 2010.10 created [Joost VandeVondele]
153!> \author Joost VandeVondele
154! **************************************************************************************************
155 SUBROUTINE ls_scf_init_scf(qs_env, ls_scf_env, nonscf)
156 TYPE(qs_environment_type), POINTER :: qs_env
157 TYPE(ls_scf_env_type) :: ls_scf_env
158 LOGICAL, INTENT(IN) :: nonscf
159
160 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_init_scf'
161
162 INTEGER :: handle, ispin, nspin, unit_nr
163 TYPE(cp_logger_type), POINTER :: logger
164 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_w
165 TYPE(dft_control_type), POINTER :: dft_control
166 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
167 TYPE(qs_ks_env_type), POINTER :: ks_env
168 TYPE(section_vals_type), POINTER :: input
169
170 CALL timeset(routinen, handle)
171
172 ! get a useful output_unit
173 logger => cp_get_default_logger()
174 IF (logger%para_env%is_source()) THEN
175 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
176 ELSE
177 unit_nr = -1
178 END IF
179
180 ! get basic quantities from the qs_env
181 CALL get_qs_env(qs_env, nelectron_total=ls_scf_env%nelectron_total, &
182 matrix_s=matrix_s, &
183 matrix_w=matrix_w, &
184 ks_env=ks_env, &
185 dft_control=dft_control, &
186 molecule_set=molecule_set, &
187 input=input, &
188 has_unit_metric=ls_scf_env%has_unit_metric, &
189 para_env=ls_scf_env%para_env, &
190 nelectron_spin=ls_scf_env%nelectron_spin)
191
192 ! needs forces ? There might be a better way to flag this
193 ls_scf_env%calculate_forces = ASSOCIATED(matrix_w)
194
195 ! some basic initialization of the QS side of things
196 CALL ls_scf_init_qs(qs_env)
197
198 ! create the matrix template for use in the ls procedures
199 CALL matrix_ls_create(matrix_ls=ls_scf_env%matrix_s, matrix_qs=matrix_s(1)%matrix, &
200 ls_mstruct=ls_scf_env%ls_mstruct)
201
202 nspin = ls_scf_env%nspins
203 IF (ALLOCATED(ls_scf_env%matrix_p)) THEN
204 DO ispin = 1, SIZE(ls_scf_env%matrix_p)
205 CALL dbcsr_release(ls_scf_env%matrix_p(ispin))
206 END DO
207 ELSE
208 ALLOCATE (ls_scf_env%matrix_p(nspin))
209 END IF
210
211 DO ispin = 1, nspin
212 CALL dbcsr_create(ls_scf_env%matrix_p(ispin), template=ls_scf_env%matrix_s, &
213 matrix_type=dbcsr_type_no_symmetry)
214 END DO
215
216 ALLOCATE (ls_scf_env%matrix_ks(nspin))
217 DO ispin = 1, nspin
218 CALL dbcsr_create(ls_scf_env%matrix_ks(ispin), template=ls_scf_env%matrix_s, &
219 matrix_type=dbcsr_type_no_symmetry)
220 END DO
221
222 ! set up matrix S, and needed functions of S
223 CALL ls_scf_init_matrix_s(matrix_s(1)%matrix, ls_scf_env)
224
225 ! get the initial guess for the SCF
226 CALL ls_scf_initial_guess(qs_env, ls_scf_env, nonscf)
227
228 IF (ls_scf_env%do_rho_mixing) THEN
229 CALL rho_mixing_ls_init(qs_env, ls_scf_env)
230 END IF
231
232 IF (ls_scf_env%do_pexsi) THEN
233 CALL pexsi_init_scf(ks_env, ls_scf_env%pexsi, matrix_s(1)%matrix)
234 END IF
235
236 IF (qs_env%do_transport) THEN
237 CALL transport_initialize(ks_env, qs_env%transport_env, matrix_s(1)%matrix)
238 END IF
239
240 CALL timestop(handle)
241
242 END SUBROUTINE ls_scf_init_scf
243
244! **************************************************************************************************
245!> \brief deal with the scf initial guess
246!> \param qs_env ...
247!> \param ls_scf_env ...
248!> \param nonscf ...
249!> \par History
250!> 2012.11 created [Joost VandeVondele]
251!> \author Joost VandeVondele
252! **************************************************************************************************
253 SUBROUTINE ls_scf_initial_guess(qs_env, ls_scf_env, nonscf)
254 TYPE(qs_environment_type), POINTER :: qs_env
255 TYPE(ls_scf_env_type) :: ls_scf_env
256 LOGICAL, INTENT(IN) :: nonscf
257
258 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_initial_guess'
259 INTEGER, PARAMETER :: aspc_guess = 2, atomic_guess = 1, &
260 restart_guess = 3
261
262 CHARACTER(LEN=default_path_length) :: file_name, project_name
263 INTEGER :: handle, iaspc, initial_guess_type, &
264 ispin, istore, naspc, unit_nr
265 REAL(kind=dp) :: alpha, cs_pos
266 TYPE(cp_logger_type), POINTER :: logger
267 TYPE(dbcsr_distribution_type) :: dist
268 TYPE(dbcsr_type) :: matrix_tmp1
269
270 IF (ls_scf_env%do_pao) RETURN ! pao has its own initial guess
271
272 CALL timeset(routinen, handle)
273
274 ! get a useful output_unit
275 logger => cp_get_default_logger()
276 IF (logger%para_env%is_source()) THEN
277 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
278 ELSE
279 unit_nr = -1
280 END IF
281
282 IF (unit_nr > 0) WRITE (unit_nr, '()')
283 ! if there is no history go for the atomic guess, otherwise extrapolate the dm history
284 IF (ls_scf_env%scf_history%istore == 0) THEN
285 IF (ls_scf_env%restart_read) THEN
286 initial_guess_type = restart_guess
287 ELSE
288 initial_guess_type = atomic_guess
289 END IF
290 ELSE
291 initial_guess_type = aspc_guess
292 END IF
293
294 ! how to get the initial guess
295 SELECT CASE (initial_guess_type)
296 CASE (atomic_guess)
297 CALL ls_scf_qs_atomic_guess(qs_env, ls_scf_env, ls_scf_env%energy_init, nonscf)
298 IF (unit_nr > 0) WRITE (unit_nr, '()')
299 CASE (restart_guess)
300 project_name = logger%iter_info%project_name
301 DO ispin = 1, SIZE(ls_scf_env%matrix_p)
302 WRITE (file_name, '(A,I0,A)') trim(project_name)//"_LS_DM_SPIN_", ispin, "_RESTART.dm"
303 CALL dbcsr_get_info(ls_scf_env%matrix_p(1), distribution=dist)
304 CALL dbcsr_binary_read(file_name, distribution=dist, matrix_new=ls_scf_env%matrix_p(ispin))
305 cs_pos = dbcsr_checksum(ls_scf_env%matrix_p(ispin), pos=.true.)
306 IF (unit_nr > 0) THEN
307 WRITE (unit_nr, '(T2,A,E20.8)') "Read restart DM "//trim(file_name)//" with checksum: ", cs_pos
308 END IF
309 END DO
310
311 ! directly go to computing the corresponding energy and ks matrix
312 IF (nonscf) THEN
313 CALL ls_nonscf_ks(qs_env, ls_scf_env, ls_scf_env%energy_init)
314 ELSE
315 CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, ls_scf_env%energy_init, iscf=0)
316 END IF
317 CASE (aspc_guess)
318 CALL cite_reference(kolafa2004)
319 CALL cite_reference(kuhne2007)
320 naspc = min(ls_scf_env%scf_history%istore, ls_scf_env%scf_history%nstore)
321 DO ispin = 1, SIZE(ls_scf_env%matrix_p)
322 ! actual extrapolation
323 CALL dbcsr_set(ls_scf_env%matrix_p(ispin), 0.0_dp)
324 DO iaspc = 1, naspc
325 alpha = (-1.0_dp)**(iaspc + 1)*real(iaspc, kind=dp)* &
326 binomial(2*naspc, naspc - iaspc)/binomial(2*naspc - 2, naspc - 1)
327 istore = mod(ls_scf_env%scf_history%istore - iaspc, ls_scf_env%scf_history%nstore) + 1
328 CALL dbcsr_add(ls_scf_env%matrix_p(ispin), ls_scf_env%scf_history%matrix(ispin, istore), 1.0_dp, alpha)
329 END DO
330 END DO
331 END SELECT
332
333 ! which cases need getting purified and non-orthogonal ?
334 SELECT CASE (initial_guess_type)
335 CASE (atomic_guess, restart_guess)
336 ! do nothing
337 CASE (aspc_guess)
338 ! purification can't be done on the pexsi matrix, which is not necessarily idempotent,
339 ! and not stored in an ortho basis form
340 IF (.NOT. (ls_scf_env%do_pexsi)) THEN
341 DO ispin = 1, SIZE(ls_scf_env%matrix_p)
342 ! linear combination of P's is not idempotent. A bit of McWeeny is needed to ensure it is again
343 IF (SIZE(ls_scf_env%matrix_p) == 1) CALL dbcsr_scale(ls_scf_env%matrix_p(ispin), 0.5_dp)
344 ! to ensure that noisy blocks do not build up during MD (in particular with curvy) filter that guess a bit more
345 CALL dbcsr_filter(ls_scf_env%matrix_p(ispin), ls_scf_env%eps_filter**(2.0_dp/3.0_dp))
346 CALL purify_mcweeny(ls_scf_env%matrix_p(ispin:ispin), ls_scf_env%eps_filter, 3)
347 IF (SIZE(ls_scf_env%matrix_p) == 1) CALL dbcsr_scale(ls_scf_env%matrix_p(ispin), 2.0_dp)
348
349 IF (ls_scf_env%use_s_sqrt) THEN
350 ! need to get P in the non-orthogonal basis if it was stored differently
351 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, &
352 matrix_type=dbcsr_type_no_symmetry)
353 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt_inv, ls_scf_env%matrix_p(ispin), &
354 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
355 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_s_sqrt_inv, &
356 0.0_dp, ls_scf_env%matrix_p(ispin), &
357 filter_eps=ls_scf_env%eps_filter)
358 CALL dbcsr_release(matrix_tmp1)
359
360 IF (ls_scf_env%has_s_preconditioner) THEN
361 CALL apply_matrix_preconditioner(ls_scf_env%matrix_p(ispin), "forward", &
362 ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv)
363 END IF
364 END IF
365 END DO
366 END IF
367
368 ! compute corresponding energy and ks matrix
369 IF (nonscf) THEN
370 CALL ls_nonscf_ks(qs_env, ls_scf_env, ls_scf_env%energy_init)
371 ELSE
372 CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, ls_scf_env%energy_init, iscf=0)
373 END IF
374 END SELECT
375
376 IF (unit_nr > 0) THEN
377 WRITE (unit_nr, '(T2,A,F20.9)') "Energy with the initial guess:", ls_scf_env%energy_init
378 WRITE (unit_nr, '()')
379 END IF
380
381 CALL timestop(handle)
382
383 END SUBROUTINE ls_scf_initial_guess
384
385! **************************************************************************************************
386!> \brief store a history of matrices for later use in ls_scf_initial_guess
387!> \param ls_scf_env ...
388!> \par History
389!> 2012.11 created [Joost VandeVondele]
390!> \author Joost VandeVondele
391! **************************************************************************************************
392 SUBROUTINE ls_scf_store_result(ls_scf_env)
393 TYPE(ls_scf_env_type) :: ls_scf_env
394
395 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_store_result'
396
397 CHARACTER(LEN=default_path_length) :: file_name, project_name
398 INTEGER :: handle, ispin, istore, unit_nr
399 REAL(kind=dp) :: cs_pos
400 TYPE(cp_logger_type), POINTER :: logger
401 TYPE(dbcsr_type) :: matrix_tmp1
402
403 CALL timeset(routinen, handle)
404
405 ! get a useful output_unit
406 logger => cp_get_default_logger()
407 IF (logger%para_env%is_source()) THEN
408 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
409 ELSE
410 unit_nr = -1
411 END IF
412
413 IF (ls_scf_env%restart_write) THEN
414 DO ispin = 1, SIZE(ls_scf_env%matrix_p)
415 project_name = logger%iter_info%project_name
416 WRITE (file_name, '(A,I0,A)') trim(project_name)//"_LS_DM_SPIN_", ispin, "_RESTART.dm"
417 cs_pos = dbcsr_checksum(ls_scf_env%matrix_p(ispin), pos=.true.)
418 IF (unit_nr > 0) THEN
419 WRITE (unit_nr, '(T2,A,E20.8)') "Writing restart DM "//trim(file_name)//" with checksum: ", cs_pos
420 END IF
421 IF (ls_scf_env%do_transport .OR. ls_scf_env%do_pexsi) THEN
422 IF (unit_nr > 0) THEN
423 WRITE (unit_nr, '(T6,A)') "The restart DM "//trim(file_name)//" has the sparsity of S, therefore,"
424 WRITE (unit_nr, '(T6,A)') "not compatible with methods that require a full DM! "
425 END IF
426 END IF
427 CALL dbcsr_binary_write(ls_scf_env%matrix_p(ispin), file_name)
428 END DO
429 END IF
430
431 IF (ls_scf_env%scf_history%nstore > 0) THEN
432 ls_scf_env%scf_history%istore = ls_scf_env%scf_history%istore + 1
433 DO ispin = 1, SIZE(ls_scf_env%matrix_p)
434 istore = mod(ls_scf_env%scf_history%istore - 1, ls_scf_env%scf_history%nstore) + 1
435 CALL dbcsr_copy(ls_scf_env%scf_history%matrix(ispin, istore), ls_scf_env%matrix_p(ispin))
436
437 ! if we have the sqrt around, we use it to go to the orthogonal basis
438 IF (ls_scf_env%use_s_sqrt) THEN
439 ! usually sqrt(S) * P * sqrt(S) should be available, or could be stored at least,
440 ! so that the next multiplications could be saved.
441 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, &
442 matrix_type=dbcsr_type_no_symmetry)
443
444 IF (ls_scf_env%has_s_preconditioner) THEN
445 CALL apply_matrix_preconditioner(ls_scf_env%scf_history%matrix(ispin, istore), "backward", &
446 ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv)
447 END IF
448 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt, ls_scf_env%scf_history%matrix(ispin, istore), &
449 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
450 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_s_sqrt, &
451 0.0_dp, ls_scf_env%scf_history%matrix(ispin, istore), &
452 filter_eps=ls_scf_env%eps_filter)
453 CALL dbcsr_release(matrix_tmp1)
454 END IF
455
456 END DO
457 END IF
458
459 CALL timestop(handle)
460
461 END SUBROUTINE ls_scf_store_result
462
463! **************************************************************************************************
464!> \brief Main SCF routine. Can we keep it clean ?
465!> \param qs_env ...
466!> \param ls_scf_env ...
467!> \param nonscf ...
468!> \par History
469!> 2010.10 created [Joost VandeVondele]
470!> \author Joost VandeVondele
471! **************************************************************************************************
472 SUBROUTINE ls_scf_main(qs_env, ls_scf_env, nonscf)
473 TYPE(qs_environment_type), POINTER :: qs_env
474 TYPE(ls_scf_env_type) :: ls_scf_env
475 LOGICAL, INTENT(IN), OPTIONAL :: nonscf
476
477 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_main'
478
479 INTEGER :: handle, iscf, ispin, &
480 nelectron_spin_real, nmixing, nspin, &
481 unit_nr
482 LOGICAL :: check_convergence, diis_step, do_transport, extra_scf, maxscf_reached, &
483 scf_converged, should_stop, transm_maxscf_reached, transm_scf_converged
484 REAL(kind=dp) :: energy_diff, energy_new, energy_old, &
485 eps_diis, t1, t2, tdiag
486 TYPE(cp_logger_type), POINTER :: logger
487 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
488 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_ks_deviation, matrix_mixing_old
489 TYPE(energy_correction_type), POINTER :: ec_env
490 TYPE(qs_diis_buffer_type_sparse), POINTER :: diis_buffer
491 TYPE(transport_env_type), POINTER :: transport_env
492
493 CALL timeset(routinen, handle)
494
495 ! get a useful output_unit
496 logger => cp_get_default_logger()
497 IF (logger%para_env%is_source()) THEN
498 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
499 ELSE
500 unit_nr = -1
501 END IF
502
503 nspin = ls_scf_env%nspins
504
505 ! old quantities, useful for mixing
506 ALLOCATE (matrix_mixing_old(nspin), matrix_ks_deviation(nspin))
507 DO ispin = 1, nspin
508 CALL dbcsr_create(matrix_mixing_old(ispin), template=ls_scf_env%matrix_ks(ispin))
509
510 CALL dbcsr_create(matrix_ks_deviation(ispin), template=ls_scf_env%matrix_ks(ispin))
511 CALL dbcsr_set(matrix_ks_deviation(ispin), 0.0_dp)
512 END DO
513 ls_scf_env%homo_spin(:) = 0.0_dp
514 ls_scf_env%lumo_spin(:) = 0.0_dp
515
516 transm_scf_converged = .false.
517 transm_maxscf_reached = .false.
518
519 energy_old = 0.0_dp
520 IF (ls_scf_env%scf_history%istore > 0) energy_old = ls_scf_env%energy_init
521 check_convergence = .true.
522 iscf = 0
523 IF (ls_scf_env%ls_diis) THEN
524 diis_step = .false.
525 eps_diis = ls_scf_env%eps_diis
526 nmixing = ls_scf_env%nmixing
527 NULLIFY (diis_buffer)
528 ALLOCATE (diis_buffer)
529 CALL qs_diis_b_create_sparse(diis_buffer, &
530 nbuffer=ls_scf_env%max_diis)
531 CALL qs_diis_b_clear_sparse(diis_buffer)
532 CALL get_qs_env(qs_env, matrix_s=matrix_s)
533 END IF
534
535 CALL get_qs_env(qs_env, transport_env=transport_env, do_transport=do_transport)
536
537 ! the real SCF loop
538 DO
539
540 ! check on max SCF or timing/exit
541 CALL external_control(should_stop, "SCF", start_time=qs_env%start_time, target_time=qs_env%target_time)
542 IF (do_transport) THEN
543 maxscf_reached = should_stop .OR. iscf >= ls_scf_env%max_scf
544 ! one extra scf step for post-processing in transmission calculations
545 IF (transport_env%params%method .EQ. transport_transmission) THEN
546 IF (transm_maxscf_reached) THEN
547 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A)') "SCF not converged! "
548 EXIT
549 END IF
550 transm_maxscf_reached = maxscf_reached
551 ELSE
552 IF (maxscf_reached) THEN
553 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A)') "SCF not converged! "
554 EXIT
555 END IF
556 END IF
557 ELSE
558 IF (should_stop .OR. iscf >= ls_scf_env%max_scf) THEN
559 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A)') "SCF not converged! "
560 ! Skip Harris functional calculation if ground-state is NOT converged
561 IF (qs_env%energy_correction) THEN
562 CALL get_qs_env(qs_env, ec_env=ec_env)
563 IF (ec_env%skip_ec) ec_env%do_skip = .true.
564 END IF
565 EXIT
566 END IF
567 END IF
568
569 t1 = m_walltime()
570 iscf = iscf + 1
571
572 ! first get a copy of the current KS matrix
573 CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
574 DO ispin = 1, nspin
575 CALL matrix_qs_to_ls(ls_scf_env%matrix_ks(ispin), matrix_ks(ispin)%matrix, &
576 ls_scf_env%ls_mstruct, covariant=.true.)
577 IF (ls_scf_env%has_s_preconditioner) THEN
578 CALL apply_matrix_preconditioner(ls_scf_env%matrix_ks(ispin), "forward", &
579 ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv)
580 END IF
581 CALL dbcsr_filter(ls_scf_env%matrix_ks(ispin), ls_scf_env%eps_filter)
582 END DO
583 ! run curvy steps if required. Needs an idempotent DM (either perification or restart)
584 IF ((iscf > 1 .OR. ls_scf_env%scf_history%istore > 0) .AND. ls_scf_env%curvy_steps) THEN
585 CALL dm_ls_curvy_optimization(ls_scf_env, energy_old, check_convergence)
586 ELSE
587 ! turn the KS matrix in a density matrix
588 DO ispin = 1, nspin
589 IF (nonscf) THEN
590 CALL dbcsr_copy(matrix_mixing_old(ispin), ls_scf_env%matrix_ks(ispin))
591 ELSEIF (ls_scf_env%do_rho_mixing) THEN
592 CALL dbcsr_copy(matrix_mixing_old(ispin), ls_scf_env%matrix_ks(ispin))
593 ELSE
594 IF (iscf == 1) THEN
595 ! initialize the mixing matrix with the current state if needed
596 CALL dbcsr_copy(matrix_mixing_old(ispin), ls_scf_env%matrix_ks(ispin))
597 ELSE
598 IF (ls_scf_env%ls_diis) THEN ! ------- IF-DIIS+MIX--- START
599 IF (diis_step .AND. (iscf - 1) .GE. ls_scf_env%iter_ini_diis) THEN
600 IF (unit_nr > 0) THEN
601 WRITE (unit_nr, '(A61)') &
602 '*************************************************************'
603 WRITE (unit_nr, '(A50,2(I3,A1),L1,A1)') &
604 " Using DIIS mixed KS: (iscf,INI_DIIS,DIIS_STEP)=(", &
605 iscf, ",", ls_scf_env%iter_ini_diis, ",", diis_step, ")"
606 WRITE (unit_nr, '(A52)') &
607 " KS_nw= DIIS-Linear-Combination-Previous KS matrices"
608 WRITE (unit_nr, '(61A)') &
609 "*************************************************************"
610 END IF
611 CALL dbcsr_copy(matrix_mixing_old(ispin), & ! out
612 ls_scf_env%matrix_ks(ispin)) ! in
613 ELSE
614 IF (unit_nr > 0) THEN
615 WRITE (unit_nr, '(A57)') &
616 "*********************************************************"
617 WRITE (unit_nr, '(A23,F5.3,A25,I3)') &
618 " Using MIXING_FRACTION=", ls_scf_env%mixing_fraction, &
619 " to mix KS matrix: iscf=", iscf
620 WRITE (unit_nr, '(A7,F5.3,A6,F5.3,A7)') &
621 " KS_nw=", ls_scf_env%mixing_fraction, "*KS + ", &
622 1.0_dp - ls_scf_env%mixing_fraction, "*KS_old"
623 WRITE (unit_nr, '(A57)') &
624 "*********************************************************"
625 END IF
626 ! perform the mixing of ks matrices
627 CALL dbcsr_add(matrix_mixing_old(ispin), &
628 ls_scf_env%matrix_ks(ispin), &
629 1.0_dp - ls_scf_env%mixing_fraction, &
630 ls_scf_env%mixing_fraction)
631 END IF
632 ELSE ! otherwise
633 IF (unit_nr > 0) THEN
634 WRITE (unit_nr, '(A57)') &
635 "*********************************************************"
636 WRITE (unit_nr, '(A23,F5.3,A25,I3)') &
637 " Using MIXING_FRACTION=", ls_scf_env%mixing_fraction, &
638 " to mix KS matrix: iscf=", iscf
639 WRITE (unit_nr, '(A7,F5.3,A6,F5.3,A7)') &
640 " KS_nw=", ls_scf_env%mixing_fraction, "*KS + ", &
641 1.0_dp - ls_scf_env%mixing_fraction, "*KS_old"
642 WRITE (unit_nr, '(A57)') &
643 "*********************************************************"
644 END IF
645 ! perform the mixing of ks matrices
646 CALL dbcsr_add(matrix_mixing_old(ispin), &
647 ls_scf_env%matrix_ks(ispin), &
648 1.0_dp - ls_scf_env%mixing_fraction, &
649 ls_scf_env%mixing_fraction)
650 END IF ! ------- IF-DIIS+MIX--- END
651 END IF
652 END IF
653
654 ! compute the density matrix that matches it
655 ! we need the proper number of states
656 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
657 IF (ls_scf_env%nspins == 1) nelectron_spin_real = nelectron_spin_real/2
658
659 IF (do_transport) THEN
660 IF (ls_scf_env%has_s_preconditioner) &
661 cpabort("NOT YET IMPLEMENTED with S preconditioner. ")
662 IF (ls_scf_env%ls_mstruct%cluster_type .NE. ls_cluster_atomic) &
663 cpabort("NOT YET IMPLEMENTED with molecular clustering. ")
664
665 extra_scf = maxscf_reached .OR. scf_converged
666 ! get the current Kohn-Sham matrix (ks) and return matrix_p evaluated using an external C routine
667 CALL external_scf_method(transport_env, ls_scf_env%matrix_s, matrix_mixing_old(ispin), &
668 ls_scf_env%matrix_p(ispin), nelectron_spin_real, ls_scf_env%natoms, &
669 energy_diff, iscf, extra_scf)
670
671 ELSE
672 SELECT CASE (ls_scf_env%purification_method)
673 CASE (ls_scf_sign)
674 CALL density_matrix_sign(ls_scf_env%matrix_p(ispin), ls_scf_env%mu_spin(ispin), ls_scf_env%fixed_mu, &
675 ls_scf_env%sign_method, ls_scf_env%sign_order, matrix_mixing_old(ispin), &
676 ls_scf_env%matrix_s, ls_scf_env%matrix_s_inv, nelectron_spin_real, &
677 ls_scf_env%eps_filter, ls_scf_env%sign_symmetric, ls_scf_env%submatrix_sign_method, &
678 ls_scf_env%matrix_s_sqrt_inv)
679 CASE (ls_scf_tc2)
680 CALL density_matrix_tc2(ls_scf_env%matrix_p(ispin), matrix_mixing_old(ispin), ls_scf_env%matrix_s_sqrt_inv, &
681 nelectron_spin_real, ls_scf_env%eps_filter, ls_scf_env%homo_spin(ispin), &
682 ls_scf_env%lumo_spin(ispin), non_monotonic=ls_scf_env%non_monotonic, &
683 eps_lanczos=ls_scf_env%eps_lanczos, max_iter_lanczos=ls_scf_env%max_iter_lanczos, &
684 iounit=-1)
685 CASE (ls_scf_trs4)
686 CALL density_matrix_trs4(ls_scf_env%matrix_p(ispin), matrix_mixing_old(ispin), ls_scf_env%matrix_s_sqrt_inv, &
687 nelectron_spin_real, ls_scf_env%eps_filter, ls_scf_env%homo_spin(ispin), &
688 ls_scf_env%lumo_spin(ispin), ls_scf_env%mu_spin(ispin), &
689 dynamic_threshold=ls_scf_env%dynamic_threshold, &
690 matrix_ks_deviation=matrix_ks_deviation(ispin), &
691 eps_lanczos=ls_scf_env%eps_lanczos, max_iter_lanczos=ls_scf_env%max_iter_lanczos, &
692 iounit=-1)
693 CASE (ls_scf_pexsi)
694 IF (ls_scf_env%has_s_preconditioner) &
695 cpabort("S preconditioning not implemented in combination with the PEXSI library. ")
696 IF (ls_scf_env%ls_mstruct%cluster_type .NE. ls_cluster_atomic) &
697 CALL cp_abort(__location__, &
698 "Molecular clustering not implemented in combination with the PEXSI library. ")
699 CALL density_matrix_pexsi(ls_scf_env%pexsi, ls_scf_env%matrix_p(ispin), ls_scf_env%pexsi%matrix_w(ispin), &
700 ls_scf_env%pexsi%kTS(ispin), matrix_mixing_old(ispin), ls_scf_env%matrix_s, &
701 nelectron_spin_real, ls_scf_env%mu_spin(ispin), iscf, ispin)
702 END SELECT
703 END IF
704
705 IF (ls_scf_env%has_s_preconditioner) THEN
706 CALL apply_matrix_preconditioner(ls_scf_env%matrix_p(ispin), "forward", &
707 ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv)
708 END IF
709 CALL dbcsr_filter(ls_scf_env%matrix_p(ispin), ls_scf_env%eps_filter)
710
711 IF (ls_scf_env%nspins == 1) CALL dbcsr_scale(ls_scf_env%matrix_p(ispin), 2.0_dp)
712
713 END DO
714 END IF
715
716 ! compute the corresponding new energy KS matrix and new energy
717 IF (nonscf) THEN
718 CALL ls_nonscf_energy(qs_env, ls_scf_env)
719 ELSE
720 CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, energy_new, iscf)
721 END IF
722
723 IF (ls_scf_env%do_pexsi) THEN
724 CALL pexsi_to_qs(ls_scf_env, qs_env, kts=ls_scf_env%pexsi%kTS)
725 END IF
726
727 t2 = m_walltime()
728 IF (nonscf) THEN
729 tdiag = t2 - t1
730 CALL qs_nonscf_print_summary(qs_env, tdiag, ls_scf_env%nelectron_total, unit_nr)
731 EXIT
732 ELSE
733 ! report current SCF loop
734 energy_diff = energy_new - energy_old
735 energy_old = energy_new
736 IF (unit_nr > 0) THEN
737 WRITE (unit_nr, *)
738 WRITE (unit_nr, '(T2,A,I6,F20.9,F20.9,F12.6)') "SCF", iscf, energy_new, energy_diff, t2 - t1
739 WRITE (unit_nr, *)
740 CALL m_flush(unit_nr)
741 END IF
742 END IF
743
744 IF (do_transport) THEN
745 scf_converged = check_convergence .AND. abs(energy_diff) < ls_scf_env%eps_scf*ls_scf_env%nelectron_total
746 ! one extra scf step for post-processing in transmission calculations
747 IF (transport_env%params%method .EQ. transport_transmission) THEN
748 IF (transm_scf_converged) EXIT
749 transm_scf_converged = scf_converged
750 ELSE
751 IF (scf_converged) THEN
752 IF (unit_nr > 0) WRITE (unit_nr, '(/,T2,A,I5,A/)') "SCF run converged in ", iscf, " steps."
753 EXIT
754 END IF
755 END IF
756 ELSE
757 ! exit criterion on the energy only for the time being
758 IF (check_convergence .AND. abs(energy_diff) < ls_scf_env%eps_scf*ls_scf_env%nelectron_total) THEN
759 IF (unit_nr > 0) WRITE (unit_nr, '(/,T2,A,I5,A/)') "SCF run converged in ", iscf, " steps."
760 ! Skip Harris functional calculation if ground-state is NOT converged
761 IF (qs_env%energy_correction) THEN
762 CALL get_qs_env(qs_env, ec_env=ec_env)
763 IF (ec_env%skip_ec) ec_env%do_skip = .false.
764 END IF
765 EXIT
766 END IF
767 END IF
768
769 IF (ls_scf_env%ls_diis) THEN
770! diis_buffer, buffer with 1) Kohn-Sham history matrix,
771! 2) KS error history matrix (f=KPS-SPK),
772! 3) B matrix (for finding DIIS weighting coefficients)
773 CALL qs_diis_b_step_4lscf(diis_buffer, qs_env, ls_scf_env, unit_nr, &
774 iscf, diis_step, eps_diis, nmixing, matrix_s(1)%matrix, &
775 ls_scf_env%eps_filter)
776 END IF
777
778 IF (ls_scf_env%do_pexsi) THEN
779 CALL pexsi_set_convergence_tolerance(ls_scf_env%pexsi, energy_diff, &
780 ls_scf_env%eps_scf*ls_scf_env%nelectron_total, &
781 ! initialize in second scf step of first SCF cycle:
782 (iscf .EQ. 2) .AND. (ls_scf_env%scf_history%istore .EQ. 0), &
783 check_convergence)
784 END IF
785
786 END DO
787
788 ! free storage
789 IF (ls_scf_env%ls_diis) THEN
790 CALL qs_diis_b_release_sparse(diis_buffer)
791 DEALLOCATE (diis_buffer)
792 END IF
793 DO ispin = 1, nspin
794 CALL dbcsr_release(matrix_mixing_old(ispin))
795 CALL dbcsr_release(matrix_ks_deviation(ispin))
796 END DO
797 DEALLOCATE (matrix_mixing_old, matrix_ks_deviation)
798
799 CALL timestop(handle)
800
801 END SUBROUTINE ls_scf_main
802
803! **************************************************************************************************
804!> \brief after SCF we have a density matrix, and the self consistent KS matrix
805!> analyze its properties.
806!> \param qs_env ...
807!> \param ls_scf_env ...
808!> \par History
809!> 2010.10 created [Joost VandeVondele]
810!> \author Joost VandeVondele
811! **************************************************************************************************
812 SUBROUTINE ls_scf_post(qs_env, ls_scf_env)
813 TYPE(qs_environment_type), POINTER :: qs_env
814 TYPE(ls_scf_env_type) :: ls_scf_env
815
816 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_post'
817
818 INTEGER :: handle, ispin, unit_nr
819 REAL(kind=dp) :: occ
820 TYPE(cp_logger_type), POINTER :: logger
821 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_w
822 TYPE(dft_control_type), POINTER :: dft_control
823
824 CALL timeset(routinen, handle)
825
826 CALL get_qs_env(qs_env, dft_control=dft_control)
827
828 ! get a useful output_unit
829 logger => cp_get_default_logger()
830 IF (logger%para_env%is_source()) THEN
831 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
832 ELSE
833 unit_nr = -1
834 END IF
835
836 ! store the matrix for a next scf run
837 IF (.NOT. ls_scf_env%do_pao) &
838 CALL ls_scf_store_result(ls_scf_env)
839
840 ! write homo and lumo energy and occupation (if not already part of the output)
841 IF (ls_scf_env%curvy_steps) THEN
842 CALL post_scf_homo_lumo(ls_scf_env)
843
844 ! always report P occ
845 IF (unit_nr > 0) WRITE (unit_nr, *) ""
846 DO ispin = 1, ls_scf_env%nspins
847 occ = dbcsr_get_occupation(ls_scf_env%matrix_p(ispin))
848 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,F20.12)') "Density matrix (P) occupation ", occ
849 END DO
850 END IF
851
852 ! compute the matrix_w if associated
853 IF (ls_scf_env%calculate_forces) THEN
854 CALL get_qs_env(qs_env, matrix_w=matrix_w)
855 cpassert(ASSOCIATED(matrix_w))
856 IF (ls_scf_env%do_pexsi) THEN
857 CALL pexsi_to_qs(ls_scf_env, qs_env, matrix_w=ls_scf_env%pexsi%matrix_w)
858 ELSE
859 CALL calculate_w_matrix_ls(matrix_w, ls_scf_env)
860 END IF
861 END IF
862
863 ! compute properties
864
865 IF (ls_scf_env%perform_mu_scan) CALL post_scf_mu_scan(ls_scf_env)
866
867 IF (ls_scf_env%report_all_sparsities) CALL post_scf_sparsities(ls_scf_env)
868
869 IF (dft_control%qs_control%dftb) THEN
870 CALL scf_post_calculation_tb(qs_env, "DFTB", .true.)
871 ELSE IF (dft_control%qs_control%xtb) THEN
872 CALL scf_post_calculation_tb(qs_env, "xTB", .true.)
873 ELSE
874 CALL write_mo_free_results(qs_env)
875 END IF
876
877 IF (ls_scf_env%chebyshev%compute_chebyshev) CALL compute_chebyshev(qs_env, ls_scf_env)
878
879 IF (.true.) CALL post_scf_experiment()
880
881 IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
882 !
883 ELSE
884 CALL qs_scf_post_moments(qs_env%input, logger, qs_env, unit_nr)
885 END IF
886
887 ! clean up used data
888
889 CALL dbcsr_release(ls_scf_env%matrix_s)
890 CALL deallocate_curvy_data(ls_scf_env%curvy_data)
891
892 IF (ls_scf_env%has_s_preconditioner) THEN
893 CALL dbcsr_release(ls_scf_env%matrix_bs_sqrt)
894 CALL dbcsr_release(ls_scf_env%matrix_bs_sqrt_inv)
895 END IF
896
897 IF (ls_scf_env%needs_s_inv) THEN
898 CALL dbcsr_release(ls_scf_env%matrix_s_inv)
899 END IF
900
901 IF (ls_scf_env%use_s_sqrt) THEN
902 CALL dbcsr_release(ls_scf_env%matrix_s_sqrt)
903 CALL dbcsr_release(ls_scf_env%matrix_s_sqrt_inv)
904 END IF
905
906 DO ispin = 1, SIZE(ls_scf_env%matrix_ks)
907 CALL dbcsr_release(ls_scf_env%matrix_ks(ispin))
908 END DO
909 DEALLOCATE (ls_scf_env%matrix_ks)
910
911 IF (ls_scf_env%do_pexsi) &
912 CALL pexsi_finalize_scf(ls_scf_env%pexsi, ls_scf_env%mu_spin)
913
914 CALL timestop(handle)
915
916 END SUBROUTINE ls_scf_post
917
918! **************************************************************************************************
919!> \brief Compute the HOMO LUMO energies post SCF
920!> \param ls_scf_env ...
921!> \par History
922!> 2013.06 created [Joost VandeVondele]
923!> \author Joost VandeVondele
924! **************************************************************************************************
925 SUBROUTINE post_scf_homo_lumo(ls_scf_env)
926 TYPE(ls_scf_env_type) :: ls_scf_env
927
928 CHARACTER(len=*), PARAMETER :: routinen = 'post_scf_homo_lumo'
929
930 INTEGER :: handle, ispin, nspin, unit_nr
931 LOGICAL :: converged
932 REAL(kind=dp) :: eps_max, eps_min, homo, lumo
933 TYPE(cp_logger_type), POINTER :: logger
934 TYPE(dbcsr_type) :: matrix_k, matrix_p, matrix_tmp
935
936 CALL timeset(routinen, handle)
937
938 ! get a useful output_unit
939 logger => cp_get_default_logger()
940 IF (logger%para_env%is_source()) THEN
941 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
942 ELSE
943 unit_nr = -1
944 END IF
945
946 IF (unit_nr > 0) WRITE (unit_nr, '(T2,A)') ""
947
948 ! TODO: remove these limitations
949 cpassert(.NOT. ls_scf_env%has_s_preconditioner)
950 cpassert(ls_scf_env%use_s_sqrt)
951
952 nspin = ls_scf_env%nspins
953
954 CALL dbcsr_create(matrix_p, template=ls_scf_env%matrix_p(1), matrix_type=dbcsr_type_no_symmetry)
955
956 CALL dbcsr_create(matrix_k, template=ls_scf_env%matrix_p(1), matrix_type=dbcsr_type_no_symmetry)
957
958 CALL dbcsr_create(matrix_tmp, template=ls_scf_env%matrix_p(1), matrix_type=dbcsr_type_no_symmetry)
959
960 DO ispin = 1, nspin
961 ! ortho basis ks
962 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt_inv, ls_scf_env%matrix_ks(ispin), &
963 0.0_dp, matrix_tmp, filter_eps=ls_scf_env%eps_filter)
964 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp, ls_scf_env%matrix_s_sqrt_inv, &
965 0.0_dp, matrix_k, filter_eps=ls_scf_env%eps_filter)
966
967 ! extremal eigenvalues ks
968 CALL arnoldi_extremal(matrix_k, eps_max, eps_min, max_iter=ls_scf_env%max_iter_lanczos, &
969 threshold=ls_scf_env%eps_lanczos, converged=converged)
970
971 ! ortho basis p
972 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt, ls_scf_env%matrix_p(ispin), &
973 0.0_dp, matrix_tmp, filter_eps=ls_scf_env%eps_filter)
974 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp, ls_scf_env%matrix_s_sqrt, &
975 0.0_dp, matrix_p, filter_eps=ls_scf_env%eps_filter)
976 IF (nspin == 1) CALL dbcsr_scale(matrix_p, 0.5_dp)
977
978 ! go compute homo lumo
979 CALL compute_homo_lumo(matrix_k, matrix_p, eps_min, eps_max, ls_scf_env%eps_filter, &
980 ls_scf_env%max_iter_lanczos, ls_scf_env%eps_lanczos, homo, lumo, unit_nr)
981
982 END DO
983
984 CALL dbcsr_release(matrix_p)
985 CALL dbcsr_release(matrix_k)
986 CALL dbcsr_release(matrix_tmp)
987
988 CALL timestop(handle)
989
990 END SUBROUTINE post_scf_homo_lumo
991
992! **************************************************************************************************
993!> \brief Compute the density matrix for various values of the chemical potential
994!> \param ls_scf_env ...
995!> \par History
996!> 2010.10 created [Joost VandeVondele]
997!> \author Joost VandeVondele
998! **************************************************************************************************
999 SUBROUTINE post_scf_mu_scan(ls_scf_env)
1000 TYPE(ls_scf_env_type) :: ls_scf_env
1001
1002 CHARACTER(len=*), PARAMETER :: routinen = 'post_scf_mu_scan'
1003
1004 INTEGER :: handle, imu, ispin, nelectron_spin_real, &
1005 nmu, nspin, unit_nr
1006 REAL(kind=dp) :: mu, t1, t2, trace
1007 TYPE(cp_logger_type), POINTER :: logger
1008 TYPE(dbcsr_type) :: matrix_p
1009
1010 CALL timeset(routinen, handle)
1011
1012 ! get a useful output_unit
1013 logger => cp_get_default_logger()
1014 IF (logger%para_env%is_source()) THEN
1015 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1016 ELSE
1017 unit_nr = -1
1018 END IF
1019
1020 nspin = ls_scf_env%nspins
1021
1022 CALL dbcsr_create(matrix_p, template=ls_scf_env%matrix_p(1))
1023
1024 nmu = 10
1025 DO imu = 0, nmu
1026
1027 t1 = m_walltime()
1028
1029 mu = -0.4_dp + imu*(0.1_dp + 0.4_dp)/nmu
1030
1031 IF (unit_nr > 0) WRITE (unit_nr, *) "------- starting with mu ", mu
1032
1033 DO ispin = 1, nspin
1034 ! we need the proper number of states
1035 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
1036 IF (ls_scf_env%nspins == 1) nelectron_spin_real = nelectron_spin_real/2
1037
1038 CALL density_matrix_sign_fixed_mu(matrix_p, trace, mu, ls_scf_env%sign_method, &
1039 ls_scf_env%sign_order, ls_scf_env%matrix_ks(ispin), &
1040 ls_scf_env%matrix_s, ls_scf_env%matrix_s_inv, &
1041 ls_scf_env%eps_filter, ls_scf_env%sign_symmetric, &
1042 ls_scf_env%submatrix_sign_method, ls_scf_env%matrix_s_sqrt_inv)
1043 END DO
1044
1045 t2 = m_walltime()
1046
1047 IF (unit_nr > 0) WRITE (unit_nr, *) " obtained ", mu, trace, t2 - t1
1048
1049 END DO
1050
1051 CALL dbcsr_release(matrix_p)
1052
1053 CALL timestop(handle)
1054
1055 END SUBROUTINE post_scf_mu_scan
1056
1057! **************************************************************************************************
1058!> \brief Report on the sparsities of various interesting matrices.
1059!>
1060!> \param ls_scf_env ...
1061!> \par History
1062!> 2010.10 created [Joost VandeVondele]
1063!> \author Joost VandeVondele
1064! **************************************************************************************************
1065 SUBROUTINE post_scf_sparsities(ls_scf_env)
1066 TYPE(ls_scf_env_type) :: ls_scf_env
1067
1068 CHARACTER(len=*), PARAMETER :: routinen = 'post_scf_sparsities'
1069
1070 CHARACTER(LEN=default_string_length) :: title
1071 INTEGER :: handle, ispin, nspin, unit_nr
1072 TYPE(cp_logger_type), POINTER :: logger
1073 TYPE(dbcsr_type) :: matrix_tmp1, matrix_tmp2
1074
1075 CALL timeset(routinen, handle)
1076
1077 ! get a useful output_unit
1078 logger => cp_get_default_logger()
1079 IF (logger%para_env%is_source()) THEN
1080 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1081 ELSE
1082 unit_nr = -1
1083 END IF
1084
1085 nspin = ls_scf_env%nspins
1086
1087 IF (unit_nr > 0) THEN
1088 WRITE (unit_nr, '()')
1089 WRITE (unit_nr, '(T2,A,E17.3)') "Sparsity reports for eps_filter: ", ls_scf_env%eps_filter
1090 WRITE (unit_nr, '()')
1091 END IF
1092
1093 CALL report_matrix_sparsity(ls_scf_env%matrix_s, unit_nr, "overlap matrix (S)", &
1094 ls_scf_env%eps_filter)
1095
1096 DO ispin = 1, nspin
1097 WRITE (title, '(A,I3)') "Kohn-Sham matrix (H) for spin ", ispin
1098 CALL report_matrix_sparsity(ls_scf_env%matrix_ks(ispin), unit_nr, title, &
1099 ls_scf_env%eps_filter)
1100 END DO
1101
1102 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
1103 CALL dbcsr_create(matrix_tmp2, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
1104
1105 DO ispin = 1, nspin
1106 WRITE (title, '(A,I3)') "Density matrix (P) for spin ", ispin
1107 CALL report_matrix_sparsity(ls_scf_env%matrix_p(ispin), unit_nr, title, &
1108 ls_scf_env%eps_filter)
1109
1110 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s, ls_scf_env%matrix_p(ispin), &
1111 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
1112
1113 WRITE (title, '(A,I3,A)') "S * P(", ispin, ")"
1114 CALL report_matrix_sparsity(matrix_tmp1, unit_nr, title, ls_scf_env%eps_filter)
1115
1116 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_s, &
1117 0.0_dp, matrix_tmp2, filter_eps=ls_scf_env%eps_filter)
1118 WRITE (title, '(A,I3,A)') "S * P(", ispin, ") * S"
1119 CALL report_matrix_sparsity(matrix_tmp2, unit_nr, title, ls_scf_env%eps_filter)
1120 END DO
1121
1122 IF (ls_scf_env%needs_s_inv) THEN
1123 CALL report_matrix_sparsity(ls_scf_env%matrix_s_inv, unit_nr, "inv(S)", &
1124 ls_scf_env%eps_filter)
1125 DO ispin = 1, nspin
1126 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_inv, ls_scf_env%matrix_ks(ispin), &
1127 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
1128
1129 WRITE (title, '(A,I3,A)') "inv(S) * H(", ispin, ")"
1130 CALL report_matrix_sparsity(matrix_tmp1, unit_nr, title, ls_scf_env%eps_filter)
1131 END DO
1132 END IF
1133
1134 IF (ls_scf_env%use_s_sqrt) THEN
1135
1136 CALL report_matrix_sparsity(ls_scf_env%matrix_s_sqrt, unit_nr, "sqrt(S)", &
1137 ls_scf_env%eps_filter)
1138 CALL report_matrix_sparsity(ls_scf_env%matrix_s_sqrt_inv, unit_nr, "inv(sqrt(S))", &
1139 ls_scf_env%eps_filter)
1140
1141 DO ispin = 1, nspin
1142 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt_inv, ls_scf_env%matrix_ks(ispin), &
1143 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
1144 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_s_sqrt_inv, &
1145 0.0_dp, matrix_tmp2, filter_eps=ls_scf_env%eps_filter)
1146 WRITE (title, '(A,I3,A)') "inv(sqrt(S)) * H(", ispin, ") * inv(sqrt(S))"
1147 CALL report_matrix_sparsity(matrix_tmp2, unit_nr, title, ls_scf_env%eps_filter)
1148 END DO
1149
1150 DO ispin = 1, nspin
1151 CALL dbcsr_multiply("N", "N", 1.0_dp, ls_scf_env%matrix_s_sqrt, ls_scf_env%matrix_p(ispin), &
1152 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
1153 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_s_sqrt, &
1154 0.0_dp, matrix_tmp2, filter_eps=ls_scf_env%eps_filter)
1155 WRITE (title, '(A,I3,A)') "sqrt(S) * P(", ispin, ") * sqrt(S)"
1156 CALL report_matrix_sparsity(matrix_tmp2, unit_nr, title, ls_scf_env%eps_filter)
1157 END DO
1158
1159 END IF
1160
1161 CALL dbcsr_release(matrix_tmp1)
1162 CALL dbcsr_release(matrix_tmp2)
1163
1164 CALL timestop(handle)
1165
1166 END SUBROUTINE post_scf_sparsities
1167
1168! **************************************************************************************************
1169!> \brief Helper routine to report on the sparsity of a single matrix,
1170!> for several filtering values
1171!> \param matrix ...
1172!> \param unit_nr ...
1173!> \param title ...
1174!> \param eps ...
1175!> \par History
1176!> 2010.10 created [Joost VandeVondele]
1177!> \author Joost VandeVondele
1178! **************************************************************************************************
1179 SUBROUTINE report_matrix_sparsity(matrix, unit_nr, title, eps)
1180 TYPE(dbcsr_type) :: matrix
1181 INTEGER :: unit_nr
1182 CHARACTER(LEN=*) :: title
1183 REAL(kind=dp) :: eps
1184
1185 CHARACTER(len=*), PARAMETER :: routinen = 'report_matrix_sparsity'
1186
1187 INTEGER :: handle
1188 REAL(kind=dp) :: eps_local, occ
1189 TYPE(dbcsr_type) :: matrix_tmp
1190
1191 CALL timeset(routinen, handle)
1192 CALL dbcsr_create(matrix_tmp, template=matrix, name=trim(title))
1193 CALL dbcsr_copy(matrix_tmp, matrix, name=trim(title))
1194
1195 IF (unit_nr > 0) THEN
1196 WRITE (unit_nr, '(T2,A)') "Sparsity for : "//trim(title)
1197 END IF
1198
1199 eps_local = max(eps, 10e-14_dp)
1200 DO
1201 IF (eps_local > 1.1_dp) EXIT
1202 CALL dbcsr_filter(matrix_tmp, eps_local)
1203 occ = dbcsr_get_occupation(matrix_tmp)
1204 IF (unit_nr > 0) WRITE (unit_nr, '(T2,F16.12,A3,F16.12)') eps_local, " : ", occ
1205 eps_local = eps_local*10
1206 END DO
1207
1208 CALL dbcsr_release(matrix_tmp)
1209
1210 CALL timestop(handle)
1211
1212 END SUBROUTINE report_matrix_sparsity
1213
1214! **************************************************************************************************
1215!> \brief Compute matrix_w as needed for the forces
1216!> \param matrix_w ...
1217!> \param ls_scf_env ...
1218!> \par History
1219!> 2010.11 created [Joost VandeVondele]
1220!> \author Joost VandeVondele
1221! **************************************************************************************************
1222 SUBROUTINE calculate_w_matrix_ls(matrix_w, ls_scf_env)
1223 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_w
1224 TYPE(ls_scf_env_type) :: ls_scf_env
1225
1226 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_w_matrix_ls'
1227
1228 INTEGER :: handle, ispin
1229 REAL(kind=dp) :: scaling
1230 TYPE(dbcsr_type) :: matrix_tmp1, matrix_tmp2, matrix_tmp3
1231
1232 CALL timeset(routinen, handle)
1233
1234 CALL dbcsr_create(matrix_tmp1, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
1235 CALL dbcsr_create(matrix_tmp2, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
1236 CALL dbcsr_create(matrix_tmp3, template=ls_scf_env%matrix_s, matrix_type=dbcsr_type_no_symmetry)
1237
1238 IF (ls_scf_env%nspins == 1) THEN
1239 scaling = 0.5_dp
1240 ELSE
1241 scaling = 1.0_dp
1242 END IF
1243
1244 DO ispin = 1, ls_scf_env%nspins
1245
1246 CALL dbcsr_copy(matrix_tmp3, ls_scf_env%matrix_ks(ispin))
1247 IF (ls_scf_env%has_s_preconditioner) THEN
1248 CALL apply_matrix_preconditioner(matrix_tmp3, "backward", &
1249 ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv)
1250 END IF
1251 CALL dbcsr_filter(matrix_tmp3, ls_scf_env%eps_filter)
1252
1253 CALL dbcsr_multiply("N", "N", scaling, ls_scf_env%matrix_p(ispin), matrix_tmp3, &
1254 0.0_dp, matrix_tmp1, filter_eps=ls_scf_env%eps_filter)
1255 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, ls_scf_env%matrix_p(ispin), &
1256 0.0_dp, matrix_tmp2, filter_eps=ls_scf_env%eps_filter)
1257 CALL matrix_ls_to_qs(matrix_w(ispin)%matrix, matrix_tmp2, ls_scf_env%ls_mstruct, covariant=.false.)
1258 END DO
1259
1260 CALL dbcsr_release(matrix_tmp1)
1261 CALL dbcsr_release(matrix_tmp2)
1262 CALL dbcsr_release(matrix_tmp3)
1263
1264 CALL timestop(handle)
1265
1266 END SUBROUTINE calculate_w_matrix_ls
1267
1268! **************************************************************************************************
1269!> \brief a place for quick experiments
1270!> \par History
1271!> 2010.11 created [Joost VandeVondele]
1272!> \author Joost VandeVondele
1273! **************************************************************************************************
1274 SUBROUTINE post_scf_experiment()
1275
1276 CHARACTER(len=*), PARAMETER :: routinen = 'post_scf_experiment'
1277
1278 INTEGER :: handle, unit_nr
1279 TYPE(cp_logger_type), POINTER :: logger
1280
1281 CALL timeset(routinen, handle)
1282
1283 ! get a useful output_unit
1284 logger => cp_get_default_logger()
1285 IF (logger%para_env%is_source()) THEN
1286 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
1287 ELSE
1288 unit_nr = -1
1289 END IF
1290
1291 CALL timestop(handle)
1292 END SUBROUTINE post_scf_experiment
1293
1294END MODULE dm_ls_scf
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
iterate_matrix::purify_mcweeny
Definition iterate_matrix.F:58
arnoldi_api
arnoldi iteration using dbcsr
Definition arnoldi_api.F:16
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:21
bibliography::kuhne2007
integer, save, public kuhne2007
Definition bibliography.F:36
bibliography::kolafa2004
integer, save, public kolafa2004
Definition bibliography.F:36
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_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_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:644
cp_dbcsr_api::dbcsr_binary_write
subroutine, public dbcsr_binary_write(matrix, filepath)
...
Definition cp_dbcsr_api.F:287
cp_dbcsr_api::dbcsr_get_occupation
real(kind=dp) function, public dbcsr_get_occupation(matrix)
...
Definition cp_dbcsr_api.F:879
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_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:104
dm_ls_scf_create
Routines for a linear scaling quickstep SCF run based on the density matrix.
Definition dm_ls_scf_create.F:16
dm_ls_scf_create::ls_scf_create
subroutine, public ls_scf_create(qs_env)
Creation and basic initialization of the LS type.
Definition dm_ls_scf_create.F:82
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:58
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::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, iounit)
compute the density matrix using a trace-resetting algorithm
Definition dm_ls_scf_methods.F:729
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:74
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:487
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:319
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:377
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, iounit)
compute the density matrix using a non monotonic trace conserving algorithm based on SIAM DOI....
Definition dm_ls_scf_methods.F:1030
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:1299
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::ls_scf_qs_atomic_guess
subroutine, public ls_scf_qs_atomic_guess(qs_env, ls_scf_env, energy, nonscf)
get an atomic initial guess
Definition dm_ls_scf_qs.F:458
dm_ls_scf_qs::ls_nonscf_ks
subroutine, public ls_nonscf_ks(qs_env, ls_scf_env, energy_new)
use the external density in ls_scf_env to compute the new KS matrix
Definition dm_ls_scf_qs.F:622
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:306
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:794
dm_ls_scf_qs::ls_nonscf_energy
subroutine, public ls_nonscf_energy(qs_env, ls_scf_env)
use the new density matrix in ls_scf_env to compute the new energy
Definition dm_ls_scf_qs.F:673
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:99
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:212
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:399
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:1066
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:1223
dm_ls_scf::ls_scf
subroutine, public ls_scf(qs_env, nonscf)
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:973
input_constants::ls_scf_trs4
integer, parameter, public ls_scf_trs4
Definition input_constants.F:973
input_constants::ls_scf_sign
integer, parameter, public ls_scf_sign
Definition input_constants.F:973
input_constants::ls_scf_tc2
integer, parameter, public ls_scf_tc2
Definition input_constants.F:973
input_constants::transport_transmission
integer, parameter, public transport_transmission
Definition input_constants.F:1214
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:963
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:130
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:147
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
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:321
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:190
pao_main::pao_optimization_end
subroutine, public pao_optimization_end(ls_scf_env)
Finish a PAO optimization run.
Definition pao_main.F:350
pao_main::pao_optimization_start
subroutine, public pao_optimization_start(qs_env, ls_scf_env)
Start a PAO optimization run.
Definition pao_main.F:109
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:580
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:302
pexsi_methods::pexsi_finalize_scf
subroutine, public pexsi_finalize_scf(pexsi_env, mu_spin)
Deallocations and post-processing after SCF.
Definition pexsi_methods.F:238
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:535
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:849
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:546
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:833
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_ks_types
Definition qs_ks_types.F:15
qs_nonscf_utils
Routines for Quickstep NON-SCF run.
Definition qs_nonscf_utils.F:14
qs_nonscf_utils::qs_nonscf_print_summary
subroutine, public qs_nonscf_print_summary(qs_env, tdiag, nelectron_total, iounit)
writes a summary of information after diagonalization
Definition qs_nonscf_utils.F:44
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:1867
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:1179
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:166
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:367
transport::transport_initialize
subroutine, public transport_initialize(ks_env, transport_env, template_matrix)
initializes the transport environment
Definition transport.F:289
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_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
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:55
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
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:217
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:136
transport_env_types::transport_env_type
Definition transport_env_types.F:95