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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 ! **************************************************************************************************
15 MODULE 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 
97 CONTAINS
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 
1255 END MODULE dm_ls_scf
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::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::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_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_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_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:1884
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:1201
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