Line data Source code
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 : ! **************************************************************************************************
16 : MODULE 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 :
72 : CONTAINS
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 : ! **************************************************************************************************
81 664 : 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
88 664 : 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
91 664 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
92 664 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
93 : TYPE(section_vals_type), POINTER :: input, mixing_section
94 :
95 664 : NULLIFY (ls_scf_env)
96 664 : 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?
99 664 : 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 :
104 336 : CALL timeset(routineN, handle)
105 :
106 336 : CALL cite_reference(VandeVondele2012)
107 :
108 : ! get a useful output_unit
109 336 : logger => cp_get_default_logger()
110 336 : IF (logger%para_env%is_source()) THEN
111 168 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
112 : ELSE
113 168 : unit_nr = -1
114 : END IF
115 :
116 9744 : 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, &
128 336 : nelectron_spin=ls_scf_env%nelectron_spin)
129 :
130 : ! copy some basic stuff
131 336 : ls_scf_env%nspins = dft_control%nspins
132 336 : ls_scf_env%natoms = SIZE(particle_set, 1)
133 336 : CALL ls_scf_env%para_env%retain()
134 :
135 : ! initialize block to group to defined molecules
136 1008 : ALLOCATE (ls_scf_env%ls_mstruct%atom_to_molecule(ls_scf_env%natoms))
137 :
138 336 : 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
141 336 : CALL ls_scf_init_read_write_input(input, ls_scf_env, unit_nr)
142 336 : dft_control%qs_control%pao = ls_scf_env%do_pao
143 :
144 : ! set up the buffer for the history of matrices
145 336 : ls_scf_env%scf_history%nstore = ls_scf_env%extrapolation_order
146 336 : ls_scf_env%scf_history%istore = 0
147 3478 : ALLOCATE (ls_scf_env%scf_history%matrix(ls_scf_env%nspins, ls_scf_env%scf_history%nstore))
148 :
149 336 : NULLIFY (ls_scf_env%mixing_store)
150 336 : mixing_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%RHO_MIXING")
151 1008 : 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, &
154 336 : dft_control%qs_control%cutoff)
155 :
156 : ! initialize PEXSI
157 336 : IF (ls_scf_env%do_pexsi) THEN
158 0 : IF (dft_control%qs_control%eps_filter_matrix .NE. 0.0_dp) &
159 0 : CPABORT("EPS_FILTER_MATRIX must be set to 0 for PEXSI.")
160 0 : CALL lib_pexsi_init(ls_scf_env%pexsi, ls_scf_env%para_env, ls_scf_env%nspins)
161 : END IF
162 :
163 : ! initialize PAO
164 336 : CALL pao_init(qs_env, ls_scf_env)
165 :
166 : ! put the ls_scf_env in qs_env
167 336 : CALL set_qs_env(qs_env, ls_scf_env=ls_scf_env)
168 :
169 336 : CALL timestop(handle)
170 :
171 1000 : 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 : ! **************************************************************************************************
182 672 : 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 :
198 336 : CALL timeset(routineN, handle)
199 336 : CALL cite_reference(VandeVondele2012)
200 336 : ls_scf_section => section_vals_get_subs_vals(input, "DFT%LS_SCF")
201 336 : curvy_section => section_vals_get_subs_vals(ls_scf_section, "CURVY_STEPS")
202 :
203 : ! should come from input
204 336 : CALL section_vals_val_get(ls_scf_section, "LS_DIIS", l_val=ls_scf_env%ls_diis)
205 336 : CALL section_vals_val_get(ls_scf_section, "INI_DIIS", i_val=ls_scf_env%iter_ini_diis)
206 336 : CALL section_vals_val_get(ls_scf_section, "MAX_DIIS", i_val=ls_scf_env%max_diis)
207 336 : CALL section_vals_val_get(ls_scf_section, "NMIXING", i_val=ls_scf_env%nmixing)
208 336 : CALL section_vals_val_get(ls_scf_section, "EPS_DIIS", r_val=ls_scf_env%eps_diis)
209 336 : CALL section_vals_val_get(ls_scf_section, "EPS_SCF", r_val=ls_scf_env%eps_scf)
210 336 : CALL section_vals_val_get(ls_scf_section, "EPS_FILTER", r_val=ls_scf_env%eps_filter)
211 336 : CALL section_vals_val_get(ls_scf_section, "MU", r_val=mu)
212 336 : CALL section_vals_val_get(ls_scf_section, "FIXED_MU", l_val=ls_scf_env%fixed_mu)
213 1008 : ls_scf_env%mu_spin = mu
214 336 : CALL section_vals_val_get(ls_scf_section, "MIXING_FRACTION", r_val=ls_scf_env%mixing_fraction)
215 336 : CALL section_vals_val_get(ls_scf_section, "MAX_SCF", i_val=ls_scf_env%max_scf)
216 336 : CALL section_vals_val_get(ls_scf_section, "S_PRECONDITIONER", i_val=ls_scf_env%s_preconditioner_type)
217 336 : CALL section_vals_val_get(ls_scf_section, "MATRIX_CLUSTER_TYPE", i_val=ls_scf_env%ls_mstruct%cluster_type)
218 336 : CALL section_vals_val_get(ls_scf_section, "S_INVERSION", i_val=ls_scf_env%s_inversion_type)
219 336 : CALL section_vals_val_get(ls_scf_section, "CHECK_S_INV", l_val=ls_scf_env%check_s_inv)
220 336 : CALL section_vals_val_get(ls_scf_section, "REPORT_ALL_SPARSITIES", l_val=ls_scf_env%report_all_sparsities)
221 336 : CALL section_vals_val_get(ls_scf_section, "PERFORM_MU_SCAN", l_val=ls_scf_env%perform_mu_scan)
222 336 : CALL section_vals_val_get(ls_scf_section, "PURIFICATION_METHOD", i_val=ls_scf_env%purification_method)
223 336 : CALL section_vals_val_get(ls_scf_section, "SIGN_METHOD", i_val=ls_scf_env%sign_method)
224 336 : CALL section_vals_val_get(ls_scf_section, "SUBMATRIX_SIGN_METHOD", i_val=ls_scf_env%submatrix_sign_method)
225 336 : CALL section_vals_val_get(ls_scf_section, "SIGN_ORDER", i_val=ls_scf_env%sign_order)
226 336 : CALL section_vals_val_get(ls_scf_section, "SIGN_SYMMETRIC", l_val=ls_scf_env%sign_symmetric)
227 336 : CALL section_vals_val_get(ls_scf_section, "DYNAMIC_THRESHOLD", l_val=ls_scf_env%dynamic_threshold)
228 336 : CALL section_vals_val_get(ls_scf_section, "NON_MONOTONIC", l_val=ls_scf_env%non_monotonic)
229 336 : CALL section_vals_val_get(ls_scf_section, "S_SQRT_METHOD", i_val=ls_scf_env%s_sqrt_method)
230 336 : CALL section_vals_val_get(ls_scf_section, "S_SQRT_ORDER", i_val=ls_scf_env%s_sqrt_order)
231 336 : CALL section_vals_val_get(ls_scf_section, "EXTRAPOLATION_ORDER", i_val=ls_scf_env%extrapolation_order)
232 336 : CALL section_vals_val_get(ls_scf_section, "RESTART_READ", l_val=ls_scf_env%restart_read)
233 336 : CALL section_vals_val_get(ls_scf_section, "RESTART_WRITE", l_val=ls_scf_env%restart_write)
234 336 : CALL section_vals_val_get(ls_scf_section, "EPS_LANCZOS", r_val=ls_scf_env%eps_lanczos)
235 336 : CALL section_vals_val_get(ls_scf_section, "MAX_ITER_LANCZOS", i_val=ls_scf_env%max_iter_lanczos)
236 :
237 336 : CALL section_vals_get(curvy_section, explicit=ls_scf_env%curvy_steps)
238 336 : CALL section_vals_val_get(curvy_section, "LINE_SEARCH", i_val=ls_scf_env%curvy_data%line_search_type)
239 336 : CALL section_vals_val_get(curvy_section, "N_BCH_HISTORY", i_val=ls_scf_env%curvy_data%n_bch_hist)
240 336 : CALL section_vals_val_get(curvy_section, "MIN_HESSIAN_SHIFT", r_val=ls_scf_env%curvy_data%min_shift)
241 336 : CALL section_vals_val_get(curvy_section, "FILTER_FACTOR", r_val=ls_scf_env%curvy_data%filter_factor)
242 336 : CALL section_vals_val_get(curvy_section, "FILTER_FACTOR_SCALE", r_val=ls_scf_env%curvy_data%scale_filter)
243 336 : CALL section_vals_val_get(curvy_section, "MIN_FILTER", r_val=ls_scf_env%curvy_data%min_filter)
244 :
245 336 : ls_scf_env%extrapolation_order = MAX(0, ls_scf_env%extrapolation_order)
246 :
247 336 : chebyshev_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%CHEBYSHEV")
248 336 : CALL section_vals_get(chebyshev_section, explicit=ls_scf_env%chebyshev%compute_chebyshev)
249 336 : IF (ls_scf_env%chebyshev%compute_chebyshev) THEN
250 6 : CALL section_vals_val_get(chebyshev_section, "N_CHEBYSHEV", i_val=ls_scf_env%chebyshev%n_chebyshev)
251 6 : 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 6 : section_vals_get_subs_vals(chebyshev_section, "DOS")
255 6 : CALL section_vals_retain(ls_scf_env%chebyshev%print_key_dos)
256 :
257 : ls_scf_env%chebyshev%print_key_cube => &
258 6 : section_vals_get_subs_vals(chebyshev_section, "PRINT_SPECIFIC_E_DENSITY_CUBE")
259 6 : CALL section_vals_retain(ls_scf_env%chebyshev%print_key_cube)
260 : END IF
261 :
262 336 : mixing_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%RHO_MIXING")
263 336 : CALL section_vals_get(mixing_section, explicit=ls_scf_env%do_rho_mixing)
264 :
265 336 : CALL section_vals_val_get(mixing_section, "METHOD", i_val=ls_scf_env%density_mixing_method)
266 336 : IF (ls_scf_env%ls_diis .AND. ls_scf_env%do_rho_mixing) &
267 0 : CPABORT("LS_DIIS and RHO_MIXING are not compatible.")
268 :
269 336 : pexsi_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%PEXSI")
270 336 : CALL section_vals_get(pexsi_section)
271 :
272 : ls_scf_env%do_pexsi = ls_scf_env%purification_method .EQ. ls_scf_pexsi &
273 336 : .AND. .NOT. ls_scf_env%do_transport
274 336 : IF (ls_scf_env%do_pexsi) THEN
275 0 : 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 0 : 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 0 : 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
289 336 : IF (ls_scf_env%do_transport) THEN
290 0 : ls_scf_env%s_inversion_type = ls_s_inversion_none
291 0 : ls_scf_env%eps_filter = 0.0_dp
292 : END IF
293 :
294 670 : SELECT CASE (ls_scf_env%s_inversion_type)
295 : CASE (ls_s_inversion_sign_sqrt)
296 334 : ls_scf_env%needs_s_inv = .TRUE.
297 334 : ls_scf_env%use_s_sqrt = .TRUE.
298 : CASE (ls_s_inversion_hotelling)
299 2 : ls_scf_env%needs_s_inv = .TRUE.
300 2 : ls_scf_env%use_s_sqrt = .FALSE.
301 : CASE (ls_s_inversion_none)
302 0 : ls_scf_env%needs_s_inv = .FALSE.
303 0 : ls_scf_env%use_s_sqrt = .FALSE.
304 : CASE DEFAULT
305 336 : CPABORT("")
306 : END SELECT
307 :
308 470 : SELECT CASE (ls_scf_env%s_preconditioner_type)
309 : CASE (ls_s_preconditioner_none)
310 134 : ls_scf_env%has_s_preconditioner = .FALSE.
311 : CASE DEFAULT
312 336 : ls_scf_env%has_s_preconditioner = .TRUE.
313 : END SELECT
314 :
315 : ! verify some requirements for the curvy steps
316 336 : IF (ls_scf_env%curvy_steps .AND. ls_scf_env%do_pexsi) &
317 0 : CPABORT("CURVY_STEPS cannot be used together with PEXSI.")
318 336 : IF (ls_scf_env%curvy_steps .AND. ls_scf_env%do_transport) &
319 0 : CPABORT("CURVY_STEPS cannot be used together with TRANSPORT.")
320 336 : IF (ls_scf_env%curvy_steps .AND. ls_scf_env%has_s_preconditioner) &
321 0 : CPABORT("S Preconditioning not implemented in combination with CURVY_STEPS.")
322 336 : IF (ls_scf_env%curvy_steps .AND. .NOT. ls_scf_env%use_s_sqrt) &
323 0 : 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 &
331 336 : ) .AND. .NOT. ls_scf_env%sign_symmetric) &
332 0 : CPABORT("DIRECT submatrix sign methods require SIGN_SYMMETRIC being set.")
333 336 : 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 0 : )) CPABORT("Invalid submatrix sign method for FIXED_MU.")
337 :
338 : ! sign_symmetric requires computation of s_sqrt
339 336 : 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
342 336 : IF (ls_scf_env%max_scf < 0) THEN
343 2 : ls_scf_env%needs_s_inv = .FALSE.
344 2 : ls_scf_env%use_s_sqrt = .FALSE.
345 2 : ls_scf_env%has_s_preconditioner = .FALSE.
346 : END IF
347 :
348 336 : pao_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%PAO")
349 336 : CALL section_vals_get(pao_section, explicit=ls_scf_env%do_pao)
350 336 : ls_scf_env%ls_mstruct%do_pao = ls_scf_env%do_pao
351 :
352 336 : IF (unit_nr > 0) THEN
353 168 : WRITE (unit_nr, '()')
354 168 : WRITE (unit_nr, '(T2,A,A,A)') REPEAT("-", 30), " Linear scaling SCF ", REPEAT("-", 29)
355 168 : WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_scf:", ls_scf_env%eps_scf
356 168 : WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_filter:", ls_scf_env%eps_filter
357 168 : IF (ls_scf_env%do_rho_mixing) THEN
358 0 : IF (ls_scf_env%density_mixing_method > 0) THEN
359 0 : NULLIFY (section)
360 0 : CALL create_mixing_section(section, ls_scf=.TRUE.)
361 0 : keyword => section_get_keyword(section, "METHOD")
362 0 : CALL keyword_get(keyword, enum=enum)
363 : WRITE (unit_nr, "(T2,A,T61,A20)") &
364 0 : "Density mixing in g-space:", ADJUSTR(TRIM(enum_i2c(enum, &
365 0 : ls_scf_env%density_mixing_method)))
366 0 : CALL section_release(section)
367 : END IF
368 : ELSE
369 168 : WRITE (unit_nr, '(T2,A,T61,E20.3)') "mixing_fraction:", ls_scf_env%mixing_fraction
370 : END IF
371 168 : WRITE (unit_nr, '(T2,A,T61,I20)') "max_scf:", ls_scf_env%max_scf
372 168 : IF (ls_scf_env%ls_diis) THEN
373 2 : WRITE (unit_nr, '(T2,A,T61,I20)') "DIIS: max_diis:", ls_scf_env%max_diis
374 2 : WRITE (unit_nr, '(T2,A,T61,E20.3)') "DIIS: eps_diis:", ls_scf_env%eps_diis
375 2 : WRITE (unit_nr, '(T2,A,T61,I20)') "DIIS: ini_diis:", ls_scf_env%iter_ini_diis
376 2 : WRITE (unit_nr, '(T2,A,T61,I20)') "DIIS: nmixing:", ls_scf_env%nmixing
377 : END IF
378 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "fixed chemical potential (mu)", ls_scf_env%fixed_mu
379 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "has unit metric:", ls_scf_env%has_unit_metric
380 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "Computing inv(S):", ls_scf_env%needs_s_inv
381 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "Computing sqrt(S):", ls_scf_env%use_s_sqrt
382 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "Computing S preconditioner ", ls_scf_env%has_s_preconditioner
383 :
384 333 : SELECT CASE (ls_scf_env%s_sqrt_method)
385 : CASE (ls_s_sqrt_ns)
386 165 : WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "NEWTONSCHULZ"
387 : CASE (ls_s_sqrt_proot)
388 3 : WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "PROOT"
389 : CASE DEFAULT
390 168 : CPABORT("Unknown sqrt method.")
391 : END SELECT
392 :
393 168 : WRITE (unit_nr, '(T2,A,T61,I20)') "S sqrt order:", ls_scf_env%s_sqrt_order
394 168 : WRITE (unit_nr, '(T2,A,T61,I20)') "Extrapolation order:", ls_scf_env%extrapolation_order
395 :
396 235 : SELECT CASE (ls_scf_env%s_preconditioner_type)
397 : CASE (ls_s_preconditioner_none)
398 67 : WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "NONE"
399 : CASE (ls_s_preconditioner_atomic)
400 51 : WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "ATOMIC"
401 : CASE (ls_s_preconditioner_molecular)
402 168 : WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "MOLECULAR"
403 : END SELECT
404 :
405 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "Polarized Atomic Orbitals (PAO) ", ls_scf_env%do_pao
406 :
407 168 : IF (ls_scf_env%curvy_steps) THEN
408 6 : WRITE (unit_nr, '(T2,A,T61,A30)') "Using curvy steps to optimize the density matrix"
409 6 : CALL cite_reference(Shao2003)
410 : END IF
411 :
412 242 : SELECT CASE (ls_scf_env%purification_method)
413 : CASE (ls_scf_sign)
414 74 : WRITE (unit_nr, '(T2,A,T51,A30)') "Purification method", ADJUSTR("sign iteration")
415 140 : SELECT CASE (ls_scf_env%sign_method)
416 : CASE (ls_scf_sign_ns)
417 66 : WRITE (unit_nr, '(T2,A,T61,A20)') "Sign method:", ADJUSTR("newton schulz")
418 : CASE (ls_scf_sign_proot)
419 3 : WRITE (unit_nr, '(T2,A,T61,A20)') "Sign method:", ADJUSTR("p-th root method")
420 : CASE (ls_scf_sign_submatrix)
421 5 : WRITE (unit_nr, '(T2,A,T61,A20)') "Sign method:", ADJUSTR("submatrix method")
422 7 : SELECT CASE (ls_scf_env%submatrix_sign_method)
423 : CASE (ls_scf_submatrix_sign_ns)
424 2 : WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", ADJUSTR("newton schulz")
425 : CASE (ls_scf_submatrix_sign_direct)
426 1 : WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", ADJUSTR("direct")
427 : CASE (ls_scf_submatrix_sign_direct_muadj)
428 1 : WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", ADJUSTR("direct mu-adj")
429 : CASE (ls_scf_submatrix_sign_direct_muadj_lowmem)
430 1 : WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", ADJUSTR("direct mu-adj lowmem")
431 : CASE DEFAULT
432 5 : CPABORT("Unkown submatrix sign method.")
433 : END SELECT
434 : CASE DEFAULT
435 74 : CPABORT("Unknown sign method.")
436 : END SELECT
437 74 : WRITE (unit_nr, '(T2,A,T61,I20)') "Sign order:", ls_scf_env%sign_order
438 74 : WRITE (unit_nr, '(T2,A,T61,L20)') "Symmetric sign calculation:", ls_scf_env%sign_symmetric
439 : CASE (ls_scf_tc2)
440 7 : CALL cite_reference(Niklasson2014)
441 7 : WRITE (unit_nr, '(T2,A,T51,A30)') "Purification method", ADJUSTR("Trace conserving 2nd order")
442 : CASE (ls_scf_trs4)
443 87 : CALL cite_reference(Niklasson2003)
444 87 : WRITE (unit_nr, '(T2,A,T51,A30)') "Purification method", ADJUSTR("Trace resetting 4th order")
445 : CASE (ls_scf_pexsi)
446 0 : CALL cite_reference(Lin2009)
447 0 : CALL cite_reference(Lin2013)
448 0 : WRITE (unit_nr, '(T2,A,T51,A20)') "Purification method", ADJUSTR("PEXSI")
449 : CASE DEFAULT
450 168 : CPABORT("")
451 : END SELECT
452 :
453 313 : SELECT CASE (ls_scf_env%ls_mstruct%cluster_type)
454 : CASE (ls_cluster_atomic)
455 145 : WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", ADJUSTR("ATOMIC")
456 : CASE (ls_cluster_molecular)
457 23 : WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", ADJUSTR("MOLECULAR")
458 : CASE DEFAULT
459 168 : CPABORT("Unknown cluster type")
460 : END SELECT
461 :
462 168 : IF (ls_scf_env%chebyshev%compute_chebyshev) THEN
463 3 : WRITE (unit_nr, '(T2,A,T61,A20)') "Computing Chebyshev", ADJUSTR("TRUE")
464 3 : WRITE (unit_nr, '(T2,A,T61,I20)') "N_CHEBYSHEV:", ls_scf_env%chebyshev%n_chebyshev
465 3 : WRITE (unit_nr, '(T2,A,T61,I20)') "N_GRIDPOINT_DOS:", ls_scf_env%chebyshev%n_gridpoint_dos
466 : ELSE
467 165 : WRITE (unit_nr, '(T2,A,T61,A20)') "Computing Chebyshev", ADJUSTR("FALSE")
468 : END IF
469 :
470 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "Using PAO", ls_scf_env%do_pao
471 :
472 168 : WRITE (unit_nr, '(T2,A)') REPEAT("-", 79)
473 168 : WRITE (unit_nr, '()')
474 168 : CALL m_flush(unit_nr)
475 : END IF
476 :
477 336 : CALL timestop(handle)
478 :
479 336 : END SUBROUTINE ls_scf_init_read_write_input
480 :
481 : END MODULE dm_ls_scf_create
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