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dm_ls_scf_create.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!> 2016.11 created from dm_ls_scf to avoid circular dependencies
14!> \author Joost VandeVondele
15! **************************************************************************************************
16MODULE dm_ls_scf_create
17 USE bibliography, ONLY: lin2009,&
18 lin2013,&
19 niklasson2003,&
20 niklasson2014,&
21 shao2003,&
22 vandevondele2012,&
23 cite_reference
24 USE cp_control_types, ONLY: dft_control_type
25 USE cp_dbcsr_api, ONLY: dbcsr_p_type
26 USE cp_log_handling, ONLY: cp_get_default_logger,&
27 cp_logger_get_default_unit_nr,&
28 cp_logger_type
29 USE dm_ls_scf_types, ONLY: ls_scf_env_type
30 USE input_constants, ONLY: &
31 ls_cluster_atomic, ls_cluster_molecular, ls_s_inversion_hotelling, ls_s_inversion_none, &
32 ls_s_inversion_sign_sqrt, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular, &
33 ls_s_preconditioner_none, ls_s_sqrt_ns, ls_s_sqrt_proot, ls_scf_pexsi, ls_scf_sign, &
34 ls_scf_sign_ns, ls_scf_sign_proot, ls_scf_sign_submatrix, ls_scf_submatrix_sign_direct, &
35 ls_scf_submatrix_sign_direct_muadj, ls_scf_submatrix_sign_direct_muadj_lowmem, &
36 ls_scf_submatrix_sign_ns, ls_scf_tc2, ls_scf_trs4
37 USE input_enumeration_types, ONLY: enum_i2c,&
38 enumeration_type
39 USE input_keyword_types, ONLY: keyword_get,&
40 keyword_type
41 USE input_section_types, ONLY: section_get_keyword,&
42 section_release,&
43 section_type,&
44 section_vals_get,&
45 section_vals_get_subs_vals,&
46 section_vals_retain,&
47 section_vals_type,&
48 section_vals_val_get
49 USE kinds, ONLY: dp
50 USE machine, ONLY: m_flush
51 USE molecule_types, ONLY: molecule_of_atom,&
52 molecule_type
53 USE pao_main, ONLY: pao_init
54 USE particle_types, ONLY: particle_type
55 USE pexsi_methods, ONLY: pexsi_init_read_input
56 USE pexsi_types, ONLY: lib_pexsi_init
57 USE qs_density_mixing_types, ONLY: create_mixing_section,&
58 mixing_storage_create
59 USE qs_environment_types, ONLY: get_qs_env,&
60 qs_environment_type,&
61 set_qs_env
62#include "./base/base_uses.f90"
63
64 IMPLICIT NONE
65
66 PRIVATE
67
68 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dm_ls_scf_create'
69
70 PUBLIC :: ls_scf_create
71
72CONTAINS
73
74! **************************************************************************************************
75!> \brief Creation and basic initialization of the LS type.
76!> \param qs_env ...
77!> \par History
78!> 2012.11 created [Joost VandeVondele]
79!> \author Joost VandeVondele
80! **************************************************************************************************
81 SUBROUTINE ls_scf_create(qs_env)
82 TYPE(qs_environment_type), POINTER :: qs_env
83
84 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_create'
85
86 INTEGER :: handle, unit_nr
87 TYPE(cp_logger_type), POINTER :: logger
88 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
89 TYPE(dft_control_type), POINTER :: dft_control
90 TYPE(ls_scf_env_type), POINTER :: ls_scf_env
91 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
92 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
93 TYPE(section_vals_type), POINTER :: input, mixing_section
94
95 NULLIFY (ls_scf_env)
96 CALL get_qs_env(qs_env, ls_scf_env=ls_scf_env)
97 ! we cannot rebuild ls_scf_env for each new optimization. It seems it holds some values
98 ! that need to be save between calls?
99 IF (ASSOCIATED(ls_scf_env)) RETURN
100! IF(ASSOCIATED(ls_scf_env)) THEN
101! CALL ls_scf_release(ls_scf_env)
102! END IF
103
104 CALL timeset(routinen, handle)
105
106 CALL cite_reference(vandevondele2012)
107
108 ! get a useful output_unit
109 logger => cp_get_default_logger()
110 IF (logger%para_env%is_source()) THEN
111 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
112 ELSE
113 unit_nr = -1
114 END IF
115
116 ALLOCATE (ls_scf_env)
117
118 ! get basic quantities from the qs_env
119 CALL get_qs_env(qs_env, nelectron_total=ls_scf_env%nelectron_total, &
120 matrix_s=matrix_s, &
121 dft_control=dft_control, &
122 particle_set=particle_set, &
123 molecule_set=molecule_set, &
124 input=input, &
125 has_unit_metric=ls_scf_env%has_unit_metric, &
126 para_env=ls_scf_env%para_env, &
127 do_transport=ls_scf_env%do_transport, &
128 nelectron_spin=ls_scf_env%nelectron_spin)
129
130 ! copy some basic stuff
131 ls_scf_env%nspins = dft_control%nspins
132 ls_scf_env%natoms = SIZE(particle_set, 1)
133 CALL ls_scf_env%para_env%retain()
134
135 ! initialize block to group to defined molecules
136 ALLOCATE (ls_scf_env%ls_mstruct%atom_to_molecule(ls_scf_env%natoms))
137
138 CALL molecule_of_atom(molecule_set, atom_to_mol=ls_scf_env%ls_mstruct%atom_to_molecule)
139
140 ! parse the ls_scf section and set derived quantities
141 CALL ls_scf_init_read_write_input(input, ls_scf_env, unit_nr)
142 dft_control%qs_control%pao = ls_scf_env%do_pao
143
144 ! set up the buffer for the history of matrices
145 ls_scf_env%scf_history%nstore = ls_scf_env%extrapolation_order
146 ls_scf_env%scf_history%istore = 0
147 ALLOCATE (ls_scf_env%scf_history%matrix(ls_scf_env%nspins, ls_scf_env%scf_history%nstore))
148
149 NULLIFY (ls_scf_env%mixing_store)
150 mixing_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%RHO_MIXING")
151 ALLOCATE (ls_scf_env%mixing_store)
152 CALL mixing_storage_create(ls_scf_env%mixing_store, mixing_section, &
153 ls_scf_env%density_mixing_method, &
154 dft_control%qs_control%cutoff)
155
156 ! initialize PEXSI
157 IF (ls_scf_env%do_pexsi) THEN
158 IF (dft_control%qs_control%eps_filter_matrix .NE. 0.0_dp) &
159 cpabort("EPS_FILTER_MATRIX must be set to 0 for PEXSI.")
160 CALL lib_pexsi_init(ls_scf_env%pexsi, ls_scf_env%para_env, ls_scf_env%nspins)
161 END IF
162
163 ! initialize PAO
164 CALL pao_init(qs_env, ls_scf_env)
165
166 ! put the ls_scf_env in qs_env
167 CALL set_qs_env(qs_env, ls_scf_env=ls_scf_env)
168
169 CALL timestop(handle)
170
171 END SUBROUTINE ls_scf_create
172
173! **************************************************************************************************
174!> \brief parse the input section, no need to pass it around
175!> \param input ...
176!> \param ls_scf_env ...
177!> \param unit_nr ...
178!> \par History
179!> 2010.10 created [Joost VandeVondele]
180!> \author Joost VandeVondele
181! **************************************************************************************************
182 SUBROUTINE ls_scf_init_read_write_input(input, ls_scf_env, unit_nr)
183 TYPE(section_vals_type), POINTER :: input
184 TYPE(ls_scf_env_type), INTENT(INOUT) :: ls_scf_env
185 INTEGER, INTENT(IN) :: unit_nr
186
187 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_init_read_write_input'
188
189 INTEGER :: handle
190 REAL(kind=dp) :: mu
191 TYPE(enumeration_type), POINTER :: enum
192 TYPE(keyword_type), POINTER :: keyword
193 TYPE(section_type), POINTER :: section
194 TYPE(section_vals_type), POINTER :: chebyshev_section, curvy_section, &
195 ls_scf_section, mixing_section, &
196 pao_section, pexsi_section
197
198 CALL timeset(routinen, handle)
199 CALL cite_reference(vandevondele2012)
200 ls_scf_section => section_vals_get_subs_vals(input, "DFT%LS_SCF")
201 curvy_section => section_vals_get_subs_vals(ls_scf_section, "CURVY_STEPS")
202
203 ! should come from input
204 CALL section_vals_val_get(ls_scf_section, "LS_DIIS", l_val=ls_scf_env%ls_diis)
205 CALL section_vals_val_get(ls_scf_section, "INI_DIIS", i_val=ls_scf_env%iter_ini_diis)
206 CALL section_vals_val_get(ls_scf_section, "MAX_DIIS", i_val=ls_scf_env%max_diis)
207 CALL section_vals_val_get(ls_scf_section, "NMIXING", i_val=ls_scf_env%nmixing)
208 CALL section_vals_val_get(ls_scf_section, "EPS_DIIS", r_val=ls_scf_env%eps_diis)
209 CALL section_vals_val_get(ls_scf_section, "EPS_SCF", r_val=ls_scf_env%eps_scf)
210 CALL section_vals_val_get(ls_scf_section, "EPS_FILTER", r_val=ls_scf_env%eps_filter)
211 CALL section_vals_val_get(ls_scf_section, "MU", r_val=mu)
212 CALL section_vals_val_get(ls_scf_section, "FIXED_MU", l_val=ls_scf_env%fixed_mu)
213 ls_scf_env%mu_spin = mu
214 CALL section_vals_val_get(ls_scf_section, "MIXING_FRACTION", r_val=ls_scf_env%mixing_fraction)
215 CALL section_vals_val_get(ls_scf_section, "MAX_SCF", i_val=ls_scf_env%max_scf)
216 CALL section_vals_val_get(ls_scf_section, "S_PRECONDITIONER", i_val=ls_scf_env%s_preconditioner_type)
217 CALL section_vals_val_get(ls_scf_section, "MATRIX_CLUSTER_TYPE", i_val=ls_scf_env%ls_mstruct%cluster_type)
218 CALL section_vals_val_get(ls_scf_section, "S_INVERSION", i_val=ls_scf_env%s_inversion_type)
219 CALL section_vals_val_get(ls_scf_section, "CHECK_S_INV", l_val=ls_scf_env%check_s_inv)
220 CALL section_vals_val_get(ls_scf_section, "REPORT_ALL_SPARSITIES", l_val=ls_scf_env%report_all_sparsities)
221 CALL section_vals_val_get(ls_scf_section, "PERFORM_MU_SCAN", l_val=ls_scf_env%perform_mu_scan)
222 CALL section_vals_val_get(ls_scf_section, "PURIFICATION_METHOD", i_val=ls_scf_env%purification_method)
223 CALL section_vals_val_get(ls_scf_section, "SIGN_METHOD", i_val=ls_scf_env%sign_method)
224 CALL section_vals_val_get(ls_scf_section, "SUBMATRIX_SIGN_METHOD", i_val=ls_scf_env%submatrix_sign_method)
225 CALL section_vals_val_get(ls_scf_section, "SIGN_ORDER", i_val=ls_scf_env%sign_order)
226 CALL section_vals_val_get(ls_scf_section, "SIGN_SYMMETRIC", l_val=ls_scf_env%sign_symmetric)
227 CALL section_vals_val_get(ls_scf_section, "DYNAMIC_THRESHOLD", l_val=ls_scf_env%dynamic_threshold)
228 CALL section_vals_val_get(ls_scf_section, "NON_MONOTONIC", l_val=ls_scf_env%non_monotonic)
229 CALL section_vals_val_get(ls_scf_section, "S_SQRT_METHOD", i_val=ls_scf_env%s_sqrt_method)
230 CALL section_vals_val_get(ls_scf_section, "S_SQRT_ORDER", i_val=ls_scf_env%s_sqrt_order)
231 CALL section_vals_val_get(ls_scf_section, "EXTRAPOLATION_ORDER", i_val=ls_scf_env%extrapolation_order)
232 CALL section_vals_val_get(ls_scf_section, "RESTART_READ", l_val=ls_scf_env%restart_read)
233 CALL section_vals_val_get(ls_scf_section, "RESTART_WRITE", l_val=ls_scf_env%restart_write)
234 CALL section_vals_val_get(ls_scf_section, "EPS_LANCZOS", r_val=ls_scf_env%eps_lanczos)
235 CALL section_vals_val_get(ls_scf_section, "MAX_ITER_LANCZOS", i_val=ls_scf_env%max_iter_lanczos)
236
237 CALL section_vals_get(curvy_section, explicit=ls_scf_env%curvy_steps)
238 CALL section_vals_val_get(curvy_section, "LINE_SEARCH", i_val=ls_scf_env%curvy_data%line_search_type)
239 CALL section_vals_val_get(curvy_section, "N_BCH_HISTORY", i_val=ls_scf_env%curvy_data%n_bch_hist)
240 CALL section_vals_val_get(curvy_section, "MIN_HESSIAN_SHIFT", r_val=ls_scf_env%curvy_data%min_shift)
241 CALL section_vals_val_get(curvy_section, "FILTER_FACTOR", r_val=ls_scf_env%curvy_data%filter_factor)
242 CALL section_vals_val_get(curvy_section, "FILTER_FACTOR_SCALE", r_val=ls_scf_env%curvy_data%scale_filter)
243 CALL section_vals_val_get(curvy_section, "MIN_FILTER", r_val=ls_scf_env%curvy_data%min_filter)
244
245 ls_scf_env%extrapolation_order = max(0, ls_scf_env%extrapolation_order)
246
247 chebyshev_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%CHEBYSHEV")
248 CALL section_vals_get(chebyshev_section, explicit=ls_scf_env%chebyshev%compute_chebyshev)
249 IF (ls_scf_env%chebyshev%compute_chebyshev) THEN
250 CALL section_vals_val_get(chebyshev_section, "N_CHEBYSHEV", i_val=ls_scf_env%chebyshev%n_chebyshev)
251 CALL section_vals_val_get(chebyshev_section, "DOS%N_GRIDPOINTS", i_val=ls_scf_env%chebyshev%n_gridpoint_dos)
252
253 ls_scf_env%chebyshev%print_key_dos => &
254 section_vals_get_subs_vals(chebyshev_section, "DOS")
255 CALL section_vals_retain(ls_scf_env%chebyshev%print_key_dos)
256
257 ls_scf_env%chebyshev%print_key_cube => &
258 section_vals_get_subs_vals(chebyshev_section, "PRINT_SPECIFIC_E_DENSITY_CUBE")
259 CALL section_vals_retain(ls_scf_env%chebyshev%print_key_cube)
260 END IF
261
262 mixing_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%RHO_MIXING")
263 CALL section_vals_get(mixing_section, explicit=ls_scf_env%do_rho_mixing)
264
265 CALL section_vals_val_get(mixing_section, "METHOD", i_val=ls_scf_env%density_mixing_method)
266 IF (ls_scf_env%ls_diis .AND. ls_scf_env%do_rho_mixing) &
267 cpabort("LS_DIIS and RHO_MIXING are not compatible.")
268
269 pexsi_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%PEXSI")
270 CALL section_vals_get(pexsi_section)
271
272 ls_scf_env%do_pexsi = ls_scf_env%purification_method .EQ. ls_scf_pexsi &
273 .AND. .NOT. ls_scf_env%do_transport
274 IF (ls_scf_env%do_pexsi) THEN
275 CALL pexsi_init_read_input(pexsi_section, ls_scf_env%pexsi)
276 ! Turn off S inversion (not used for PEXSI).
277 ! Methods such as purification must thus be avoided... which is OK, as the density matrix computed in pexsi is
278 ! a finite temperature one, and thus not idempotent
279 ls_scf_env%s_inversion_type = ls_s_inversion_none
280 ! PEXSI needs the sparsity pattern of S to be fixed by the upper bound ~ Int[|phi_a||phi_b|],
281 ! they can not be filtered based on magnitude, as small elements in S (e.g. symmetry) do not necessarily
282 ! correspond to small elements in the density matrix, with non-zero contributions to the total density.
283 ! the easiest way to make sure S is untouched is to set eps_filter to zero (which should be inconsequential,
284 ! as a run based on pexsi should execute exactly zero multiplications)
285 ls_scf_env%eps_filter = 0.0_dp
286 END IF
287
288 ! Turn off S inversion and set eps_filter to zero for transport
289 IF (ls_scf_env%do_transport) THEN
290 ls_scf_env%s_inversion_type = ls_s_inversion_none
291 ls_scf_env%eps_filter = 0.0_dp
292 END IF
293
294 SELECT CASE (ls_scf_env%s_inversion_type)
295 CASE (ls_s_inversion_sign_sqrt)
296 ls_scf_env%needs_s_inv = .true.
297 ls_scf_env%use_s_sqrt = .true.
298 CASE (ls_s_inversion_hotelling)
299 ls_scf_env%needs_s_inv = .true.
300 ls_scf_env%use_s_sqrt = .false.
301 CASE (ls_s_inversion_none)
302 ls_scf_env%needs_s_inv = .false.
303 ls_scf_env%use_s_sqrt = .false.
304 CASE DEFAULT
305 cpabort("")
306 END SELECT
307
308 SELECT CASE (ls_scf_env%s_preconditioner_type)
309 CASE (ls_s_preconditioner_none)
310 ls_scf_env%has_s_preconditioner = .false.
311 CASE DEFAULT
312 ls_scf_env%has_s_preconditioner = .true.
313 END SELECT
314
315 ! verify some requirements for the curvy steps
316 IF (ls_scf_env%curvy_steps .AND. ls_scf_env%do_pexsi) &
317 cpabort("CURVY_STEPS cannot be used together with PEXSI.")
318 IF (ls_scf_env%curvy_steps .AND. ls_scf_env%do_transport) &
319 cpabort("CURVY_STEPS cannot be used together with TRANSPORT.")
320 IF (ls_scf_env%curvy_steps .AND. ls_scf_env%has_s_preconditioner) &
321 cpabort("S Preconditioning not implemented in combination with CURVY_STEPS.")
322 IF (ls_scf_env%curvy_steps .AND. .NOT. ls_scf_env%use_s_sqrt) &
323 cpabort("CURVY_STEPS requires the use of the sqrt inversion.")
324
325 ! verify requirements for direct submatrix sign methods
326 IF (ls_scf_env%sign_method .EQ. ls_scf_sign_submatrix &
327 .AND. ( &
328 ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct &
329 .OR. ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct_muadj &
330 .OR. ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct_muadj_lowmem &
331 ) .AND. .NOT. ls_scf_env%sign_symmetric) &
332 cpabort("DIRECT submatrix sign methods require SIGN_SYMMETRIC being set.")
333 IF (ls_scf_env%fixed_mu .AND. ( &
334 ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct_muadj &
335 .OR. ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct_muadj_lowmem &
336 )) cpabort("Invalid submatrix sign method for FIXED_MU.")
337
338 ! sign_symmetric requires computation of s_sqrt
339 IF (ls_scf_env%sign_symmetric) ls_scf_env%use_s_sqrt = .true.
340
341 ! an undocumented feature ... allows for just doing the initial guess, no expensive stuff
342 IF (ls_scf_env%max_scf < 0) THEN
343 ls_scf_env%needs_s_inv = .false.
344 ls_scf_env%use_s_sqrt = .false.
345 ls_scf_env%has_s_preconditioner = .false.
346 END IF
347
348 pao_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%PAO")
349 CALL section_vals_get(pao_section, explicit=ls_scf_env%do_pao)
350 ls_scf_env%ls_mstruct%do_pao = ls_scf_env%do_pao
351
352 IF (unit_nr > 0) THEN
353 WRITE (unit_nr, '()')
354 WRITE (unit_nr, '(T2,A,A,A)') repeat("-", 30), " Linear scaling SCF ", repeat("-", 29)
355 WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_scf:", ls_scf_env%eps_scf
356 WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_filter:", ls_scf_env%eps_filter
357 IF (ls_scf_env%do_rho_mixing) THEN
358 IF (ls_scf_env%density_mixing_method > 0) THEN
359 NULLIFY (section)
360 CALL create_mixing_section(section, ls_scf=.true.)
361 keyword => section_get_keyword(section, "METHOD")
362 CALL keyword_get(keyword, enum=enum)
363 WRITE (unit_nr, "(T2,A,T61,A20)") &
364 "Density mixing in g-space:", adjustr(trim(enum_i2c(enum, &
365 ls_scf_env%density_mixing_method)))
366 CALL section_release(section)
367 END IF
368 ELSE
369 WRITE (unit_nr, '(T2,A,T61,E20.3)') "mixing_fraction:", ls_scf_env%mixing_fraction
370 END IF
371 WRITE (unit_nr, '(T2,A,T61,I20)') "max_scf:", ls_scf_env%max_scf
372 IF (ls_scf_env%ls_diis) THEN
373 WRITE (unit_nr, '(T2,A,T61,I20)') "DIIS: max_diis:", ls_scf_env%max_diis
374 WRITE (unit_nr, '(T2,A,T61,E20.3)') "DIIS: eps_diis:", ls_scf_env%eps_diis
375 WRITE (unit_nr, '(T2,A,T61,I20)') "DIIS: ini_diis:", ls_scf_env%iter_ini_diis
376 WRITE (unit_nr, '(T2,A,T61,I20)') "DIIS: nmixing:", ls_scf_env%nmixing
377 END IF
378 WRITE (unit_nr, '(T2,A,T61,L20)') "fixed chemical potential (mu)", ls_scf_env%fixed_mu
379 WRITE (unit_nr, '(T2,A,T61,L20)') "has unit metric:", ls_scf_env%has_unit_metric
380 WRITE (unit_nr, '(T2,A,T61,L20)') "Computing inv(S):", ls_scf_env%needs_s_inv
381 WRITE (unit_nr, '(T2,A,T61,L20)') "Computing sqrt(S):", ls_scf_env%use_s_sqrt
382 WRITE (unit_nr, '(T2,A,T61,L20)') "Computing S preconditioner ", ls_scf_env%has_s_preconditioner
383
384 SELECT CASE (ls_scf_env%s_sqrt_method)
385 CASE (ls_s_sqrt_ns)
386 WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "NEWTONSCHULZ"
387 CASE (ls_s_sqrt_proot)
388 WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "PROOT"
389 CASE DEFAULT
390 cpabort("Unknown sqrt method.")
391 END SELECT
392
393 WRITE (unit_nr, '(T2,A,T61,I20)') "S sqrt order:", ls_scf_env%s_sqrt_order
394 WRITE (unit_nr, '(T2,A,T61,I20)') "Extrapolation order:", ls_scf_env%extrapolation_order
395
396 SELECT CASE (ls_scf_env%s_preconditioner_type)
397 CASE (ls_s_preconditioner_none)
398 WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "NONE"
399 CASE (ls_s_preconditioner_atomic)
400 WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "ATOMIC"
401 CASE (ls_s_preconditioner_molecular)
402 WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "MOLECULAR"
403 END SELECT
404
405 WRITE (unit_nr, '(T2,A,T61,L20)') "Polarized Atomic Orbitals (PAO) ", ls_scf_env%do_pao
406
407 IF (ls_scf_env%curvy_steps) THEN
408 WRITE (unit_nr, '(T2,A,T61,A30)') "Using curvy steps to optimize the density matrix"
409 CALL cite_reference(shao2003)
410 END IF
411
412 SELECT CASE (ls_scf_env%purification_method)
413 CASE (ls_scf_sign)
414 WRITE (unit_nr, '(T2,A,T51,A30)') "Purification method", adjustr("sign iteration")
415 SELECT CASE (ls_scf_env%sign_method)
416 CASE (ls_scf_sign_ns)
417 WRITE (unit_nr, '(T2,A,T61,A20)') "Sign method:", adjustr("newton schulz")
418 CASE (ls_scf_sign_proot)
419 WRITE (unit_nr, '(T2,A,T61,A20)') "Sign method:", adjustr("p-th root method")
420 CASE (ls_scf_sign_submatrix)
421 WRITE (unit_nr, '(T2,A,T61,A20)') "Sign method:", adjustr("submatrix method")
422 SELECT CASE (ls_scf_env%submatrix_sign_method)
423 CASE (ls_scf_submatrix_sign_ns)
424 WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", adjustr("newton schulz")
425 CASE (ls_scf_submatrix_sign_direct)
426 WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", adjustr("direct")
427 CASE (ls_scf_submatrix_sign_direct_muadj)
428 WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", adjustr("direct mu-adj")
429 CASE (ls_scf_submatrix_sign_direct_muadj_lowmem)
430 WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", adjustr("direct mu-adj lowmem")
431 CASE DEFAULT
432 cpabort("Unkown submatrix sign method.")
433 END SELECT
434 CASE DEFAULT
435 cpabort("Unknown sign method.")
436 END SELECT
437 WRITE (unit_nr, '(T2,A,T61,I20)') "Sign order:", ls_scf_env%sign_order
438 WRITE (unit_nr, '(T2,A,T61,L20)') "Symmetric sign calculation:", ls_scf_env%sign_symmetric
439 CASE (ls_scf_tc2)
440 CALL cite_reference(niklasson2014)
441 WRITE (unit_nr, '(T2,A,T51,A30)') "Purification method", adjustr("Trace conserving 2nd order")
442 CASE (ls_scf_trs4)
443 CALL cite_reference(niklasson2003)
444 WRITE (unit_nr, '(T2,A,T51,A30)') "Purification method", adjustr("Trace resetting 4th order")
445 CASE (ls_scf_pexsi)
446 CALL cite_reference(lin2009)
447 CALL cite_reference(lin2013)
448 WRITE (unit_nr, '(T2,A,T51,A20)') "Purification method", adjustr("PEXSI")
449 CASE DEFAULT
450 cpabort("")
451 END SELECT
452
453 SELECT CASE (ls_scf_env%ls_mstruct%cluster_type)
454 CASE (ls_cluster_atomic)
455 WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", adjustr("ATOMIC")
456 CASE (ls_cluster_molecular)
457 WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", adjustr("MOLECULAR")
458 CASE DEFAULT
459 cpabort("Unknown cluster type")
460 END SELECT
461
462 IF (ls_scf_env%chebyshev%compute_chebyshev) THEN
463 WRITE (unit_nr, '(T2,A,T61,A20)') "Computing Chebyshev", adjustr("TRUE")
464 WRITE (unit_nr, '(T2,A,T61,I20)') "N_CHEBYSHEV:", ls_scf_env%chebyshev%n_chebyshev
465 WRITE (unit_nr, '(T2,A,T61,I20)') "N_GRIDPOINT_DOS:", ls_scf_env%chebyshev%n_gridpoint_dos
466 ELSE
467 WRITE (unit_nr, '(T2,A,T61,A20)') "Computing Chebyshev", adjustr("FALSE")
468 END IF
469
470 WRITE (unit_nr, '(T2,A,T61,L20)') "Using PAO", ls_scf_env%do_pao
471
472 WRITE (unit_nr, '(T2,A)') repeat("-", 79)
473 WRITE (unit_nr, '()')
474 CALL m_flush(unit_nr)
475 END IF
476
477 CALL timestop(handle)
478
479 END SUBROUTINE ls_scf_init_read_write_input
480
481END MODULE dm_ls_scf_create
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::lin2009
integer, save, public lin2009
Definition bibliography.F:36
bibliography::vandevondele2012
integer, save, public vandevondele2012
Definition bibliography.F:36
bibliography::lin2013
integer, save, public lin2013
Definition bibliography.F:36
bibliography::shao2003
integer, save, public shao2003
Definition bibliography.F:36
bibliography::niklasson2014
integer, save, public niklasson2014
Definition bibliography.F:36
bibliography::niklasson2003
integer, save, public niklasson2003
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_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_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_types
Types needed for a linear scaling quickstep SCF run based on the density matrix.
Definition dm_ls_scf_types.F:15
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_submatrix_sign_direct_muadj
integer, parameter, public ls_scf_submatrix_sign_direct_muadj
Definition input_constants.F:978
input_constants::ls_s_preconditioner_molecular
integer, parameter, public ls_s_preconditioner_molecular
Definition input_constants.F:959
input_constants::ls_s_inversion_hotelling
integer, parameter, public ls_s_inversion_hotelling
Definition input_constants.F:966
input_constants::ls_cluster_molecular
integer, parameter, public ls_cluster_molecular
Definition input_constants.F:963
input_constants::ls_scf_pexsi
integer, parameter, public ls_scf_pexsi
Definition input_constants.F:973
input_constants::ls_s_preconditioner_atomic
integer, parameter, public ls_s_preconditioner_atomic
Definition input_constants.F:959
input_constants::ls_scf_sign_submatrix
integer, parameter, public ls_scf_sign_submatrix
Definition input_constants.F:976
input_constants::ls_s_inversion_none
integer, parameter, public ls_s_inversion_none
Definition input_constants.F:966
input_constants::ls_s_sqrt_proot
integer, parameter, public ls_s_sqrt_proot
Definition input_constants.F:970
input_constants::ls_s_sqrt_ns
integer, parameter, public ls_s_sqrt_ns
Definition input_constants.F:970
input_constants::ls_s_preconditioner_none
integer, parameter, public ls_s_preconditioner_none
Definition input_constants.F:959
input_constants::ls_scf_sign_proot
integer, parameter, public ls_scf_sign_proot
Definition input_constants.F:976
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::ls_scf_submatrix_sign_ns
integer, parameter, public ls_scf_submatrix_sign_ns
Definition input_constants.F:978
input_constants::ls_scf_sign_ns
integer, parameter, public ls_scf_sign_ns
Definition input_constants.F:976
input_constants::ls_s_inversion_sign_sqrt
integer, parameter, public ls_s_inversion_sign_sqrt
Definition input_constants.F:966
input_constants::ls_scf_submatrix_sign_direct_muadj_lowmem
integer, parameter, public ls_scf_submatrix_sign_direct_muadj_lowmem
Definition input_constants.F:978
input_constants::ls_scf_submatrix_sign_direct
integer, parameter, public ls_scf_submatrix_sign_direct
Definition input_constants.F:978
input_constants::ls_cluster_atomic
integer, parameter, public ls_cluster_atomic
Definition input_constants.F:963
input_enumeration_types
represents an enumeration, i.e. a mapping between integers and strings
Definition input_enumeration_types.F:14
input_enumeration_types::enum_i2c
character(len=default_string_length) function, public enum_i2c(enum, i)
maps an integer to a string
Definition input_enumeration_types.F:152
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_get
subroutine, public keyword_get(keyword, names, usage, description, type_of_var, n_var, default_value, lone_keyword_value, repeats, enum, citations)
...
Definition input_keyword_types.F:480
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
input_section_types::section_vals_retain
subroutine, public section_vals_retain(section_vals)
retains the given section values (see doc/ReferenceCounting.html)
Definition input_section_types.F:638
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_section_types::section_get_keyword
recursive type(keyword_type) function, pointer, public section_get_keyword(section, keyword_name)
returns the requested keyword
Definition input_section_types.F:478
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
molecule_types::molecule_of_atom
subroutine, public molecule_of_atom(molecule_set, atom_to_mol)
finds for each atom the molecule it belongs to
Definition molecule_types.F:423
pao_main
Main module for the PAO method.
Definition pao_main.F:12
pao_main::pao_init
subroutine, public pao_init(qs_env, ls_scf_env)
Initialize the PAO environment.
Definition pao_main.F:75
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
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_init_read_input
subroutine, public pexsi_init_read_input(pexsi_section, pexsi_env)
Read CP2K input section PEXSI and pass it to the PEXSI environment.
Definition pexsi_methods.F:81
pexsi_types
Environment storing all data that is needed in order to call the DFT driver of the PEXSI library with...
Definition pexsi_types.F:18
pexsi_types::lib_pexsi_init
subroutine, public lib_pexsi_init(pexsi_env, mp_group, nspin)
Initialize PEXSI.
Definition pexsi_types.F:126
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::create_mixing_section
subroutine, public create_mixing_section(section, ls_scf)
Create CP2K input section for the mixing of the density matrix to be used only with diagonalization m...
Definition qs_density_mixing_types.F:436
qs_density_mixing_types::mixing_storage_create
subroutine, public mixing_storage_create(mixing_store, mixing_section, mixing_method, ecut)
creates a mixing_storage
Definition qs_density_mixing_types.F:107
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_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1055
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
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
input_enumeration_types::enumeration_type
Definition input_enumeration_types.F:43
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102
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
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217