Line data Source code
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 : !> 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_log_handling, ONLY: cp_get_default_logger,&
26 : cp_logger_get_default_unit_nr,&
27 : cp_logger_type
28 : USE dbcsr_api, ONLY: dbcsr_p_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 : ! **************************************************************************************************
81 336 : 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
88 336 : 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
91 336 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
92 336 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
93 : TYPE(section_vals_type), POINTER :: input, mixing_section
94 :
95 336 : CALL timeset(routineN, handle)
96 :
97 336 : CALL cite_reference(VandeVondele2012)
98 :
99 : ! get a useful output_unit
100 336 : logger => cp_get_default_logger()
101 336 : IF (logger%para_env%is_source()) THEN
102 168 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
103 : ELSE
104 168 : unit_nr = -1
105 : END IF
106 :
107 9072 : ALLOCATE (ls_scf_env)
108 :
109 : ! get basic quantities from the qs_env
110 : CALL get_qs_env(qs_env, nelectron_total=ls_scf_env%nelectron_total, &
111 : matrix_s=matrix_s, &
112 : dft_control=dft_control, &
113 : particle_set=particle_set, &
114 : molecule_set=molecule_set, &
115 : input=input, &
116 : has_unit_metric=ls_scf_env%has_unit_metric, &
117 : para_env=ls_scf_env%para_env, &
118 : do_transport=ls_scf_env%do_transport, &
119 336 : nelectron_spin=ls_scf_env%nelectron_spin)
120 :
121 : ! copy some basic stuff
122 336 : ls_scf_env%nspins = dft_control%nspins
123 336 : ls_scf_env%natoms = SIZE(particle_set, 1)
124 336 : CALL ls_scf_env%para_env%retain()
125 :
126 : ! initialize block to group to defined molecules
127 1008 : ALLOCATE (ls_scf_env%ls_mstruct%atom_to_molecule(ls_scf_env%natoms))
128 :
129 336 : CALL molecule_of_atom(molecule_set, atom_to_mol=ls_scf_env%ls_mstruct%atom_to_molecule)
130 :
131 : ! parse the ls_scf section and set derived quantities
132 336 : CALL ls_scf_init_read_write_input(input, ls_scf_env, unit_nr)
133 336 : dft_control%qs_control%pao = ls_scf_env%do_pao
134 :
135 : ! set up the buffer for the history of matrices
136 336 : ls_scf_env%scf_history%nstore = ls_scf_env%extrapolation_order
137 336 : ls_scf_env%scf_history%istore = 0
138 3490 : ALLOCATE (ls_scf_env%scf_history%matrix(ls_scf_env%nspins, ls_scf_env%scf_history%nstore))
139 :
140 336 : NULLIFY (ls_scf_env%mixing_store)
141 336 : mixing_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%RHO_MIXING")
142 336 : ALLOCATE (ls_scf_env%mixing_store)
143 : CALL mixing_storage_create(ls_scf_env%mixing_store, mixing_section, &
144 : ls_scf_env%density_mixing_method, &
145 336 : dft_control%qs_control%cutoff)
146 :
147 : ! initialize PEXSI
148 336 : IF (ls_scf_env%do_pexsi) THEN
149 8 : IF (dft_control%qs_control%eps_filter_matrix .NE. 0.0_dp) &
150 0 : CPABORT("EPS_FILTER_MATRIX must be set to 0 for PEXSI.")
151 8 : CALL lib_pexsi_init(ls_scf_env%pexsi, ls_scf_env%para_env, ls_scf_env%nspins)
152 : END IF
153 :
154 : ! initialize PAO
155 336 : CALL pao_init(qs_env, ls_scf_env)
156 :
157 : ! put the ls_scf_env in qs_env
158 336 : CALL set_qs_env(qs_env, ls_scf_env=ls_scf_env)
159 :
160 336 : CALL timestop(handle)
161 :
162 336 : END SUBROUTINE ls_scf_create
163 :
164 : ! **************************************************************************************************
165 : !> \brief parse the input section, no need to pass it around
166 : !> \param input ...
167 : !> \param ls_scf_env ...
168 : !> \param unit_nr ...
169 : !> \par History
170 : !> 2010.10 created [Joost VandeVondele]
171 : !> \author Joost VandeVondele
172 : ! **************************************************************************************************
173 672 : SUBROUTINE ls_scf_init_read_write_input(input, ls_scf_env, unit_nr)
174 : TYPE(section_vals_type), POINTER :: input
175 : TYPE(ls_scf_env_type), INTENT(INOUT) :: ls_scf_env
176 : INTEGER, INTENT(IN) :: unit_nr
177 :
178 : CHARACTER(len=*), PARAMETER :: routineN = 'ls_scf_init_read_write_input'
179 :
180 : INTEGER :: handle
181 : REAL(KIND=dp) :: mu
182 : TYPE(enumeration_type), POINTER :: enum
183 : TYPE(keyword_type), POINTER :: keyword
184 : TYPE(section_type), POINTER :: section
185 : TYPE(section_vals_type), POINTER :: chebyshev_section, curvy_section, &
186 : ls_scf_section, mixing_section, &
187 : pao_section, pexsi_section
188 :
189 336 : CALL timeset(routineN, handle)
190 336 : CALL cite_reference(VandeVondele2012)
191 336 : ls_scf_section => section_vals_get_subs_vals(input, "DFT%LS_SCF")
192 336 : curvy_section => section_vals_get_subs_vals(ls_scf_section, "CURVY_STEPS")
193 :
194 : ! should come from input
195 336 : CALL section_vals_val_get(ls_scf_section, "LS_DIIS", l_val=ls_scf_env%ls_diis)
196 336 : CALL section_vals_val_get(ls_scf_section, "INI_DIIS", i_val=ls_scf_env%iter_ini_diis)
197 336 : CALL section_vals_val_get(ls_scf_section, "MAX_DIIS", i_val=ls_scf_env%max_diis)
198 336 : CALL section_vals_val_get(ls_scf_section, "NMIXING", i_val=ls_scf_env%nmixing)
199 336 : CALL section_vals_val_get(ls_scf_section, "EPS_DIIS", r_val=ls_scf_env%eps_diis)
200 336 : CALL section_vals_val_get(ls_scf_section, "EPS_SCF", r_val=ls_scf_env%eps_scf)
201 336 : CALL section_vals_val_get(ls_scf_section, "EPS_FILTER", r_val=ls_scf_env%eps_filter)
202 336 : CALL section_vals_val_get(ls_scf_section, "MU", r_val=mu)
203 336 : CALL section_vals_val_get(ls_scf_section, "FIXED_MU", l_val=ls_scf_env%fixed_mu)
204 1008 : ls_scf_env%mu_spin = mu
205 336 : CALL section_vals_val_get(ls_scf_section, "MIXING_FRACTION", r_val=ls_scf_env%mixing_fraction)
206 336 : CALL section_vals_val_get(ls_scf_section, "MAX_SCF", i_val=ls_scf_env%max_scf)
207 336 : CALL section_vals_val_get(ls_scf_section, "S_PRECONDITIONER", i_val=ls_scf_env%s_preconditioner_type)
208 336 : CALL section_vals_val_get(ls_scf_section, "MATRIX_CLUSTER_TYPE", i_val=ls_scf_env%ls_mstruct%cluster_type)
209 336 : CALL section_vals_val_get(ls_scf_section, "S_INVERSION", i_val=ls_scf_env%s_inversion_type)
210 336 : CALL section_vals_val_get(ls_scf_section, "CHECK_S_INV", l_val=ls_scf_env%check_s_inv)
211 336 : CALL section_vals_val_get(ls_scf_section, "REPORT_ALL_SPARSITIES", l_val=ls_scf_env%report_all_sparsities)
212 336 : CALL section_vals_val_get(ls_scf_section, "PERFORM_MU_SCAN", l_val=ls_scf_env%perform_mu_scan)
213 336 : CALL section_vals_val_get(ls_scf_section, "PURIFICATION_METHOD", i_val=ls_scf_env%purification_method)
214 336 : CALL section_vals_val_get(ls_scf_section, "SIGN_METHOD", i_val=ls_scf_env%sign_method)
215 336 : CALL section_vals_val_get(ls_scf_section, "SUBMATRIX_SIGN_METHOD", i_val=ls_scf_env%submatrix_sign_method)
216 336 : CALL section_vals_val_get(ls_scf_section, "SIGN_ORDER", i_val=ls_scf_env%sign_order)
217 336 : CALL section_vals_val_get(ls_scf_section, "SIGN_SYMMETRIC", l_val=ls_scf_env%sign_symmetric)
218 336 : CALL section_vals_val_get(ls_scf_section, "DYNAMIC_THRESHOLD", l_val=ls_scf_env%dynamic_threshold)
219 336 : CALL section_vals_val_get(ls_scf_section, "NON_MONOTONIC", l_val=ls_scf_env%non_monotonic)
220 336 : CALL section_vals_val_get(ls_scf_section, "S_SQRT_METHOD", i_val=ls_scf_env%s_sqrt_method)
221 336 : CALL section_vals_val_get(ls_scf_section, "S_SQRT_ORDER", i_val=ls_scf_env%s_sqrt_order)
222 336 : CALL section_vals_val_get(ls_scf_section, "EXTRAPOLATION_ORDER", i_val=ls_scf_env%extrapolation_order)
223 336 : CALL section_vals_val_get(ls_scf_section, "RESTART_READ", l_val=ls_scf_env%restart_read)
224 336 : CALL section_vals_val_get(ls_scf_section, "RESTART_WRITE", l_val=ls_scf_env%restart_write)
225 336 : CALL section_vals_val_get(ls_scf_section, "EPS_LANCZOS", r_val=ls_scf_env%eps_lanczos)
226 336 : CALL section_vals_val_get(ls_scf_section, "MAX_ITER_LANCZOS", i_val=ls_scf_env%max_iter_lanczos)
227 :
228 336 : CALL section_vals_get(curvy_section, explicit=ls_scf_env%curvy_steps)
229 336 : CALL section_vals_val_get(curvy_section, "LINE_SEARCH", i_val=ls_scf_env%curvy_data%line_search_type)
230 336 : CALL section_vals_val_get(curvy_section, "N_BCH_HISTORY", i_val=ls_scf_env%curvy_data%n_bch_hist)
231 336 : CALL section_vals_val_get(curvy_section, "MIN_HESSIAN_SHIFT", r_val=ls_scf_env%curvy_data%min_shift)
232 336 : CALL section_vals_val_get(curvy_section, "FILTER_FACTOR", r_val=ls_scf_env%curvy_data%filter_factor)
233 336 : CALL section_vals_val_get(curvy_section, "FILTER_FACTOR_SCALE", r_val=ls_scf_env%curvy_data%scale_filter)
234 336 : CALL section_vals_val_get(curvy_section, "MIN_FILTER", r_val=ls_scf_env%curvy_data%min_filter)
235 :
236 336 : ls_scf_env%extrapolation_order = MAX(0, ls_scf_env%extrapolation_order)
237 :
238 336 : chebyshev_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%CHEBYSHEV")
239 336 : CALL section_vals_get(chebyshev_section, explicit=ls_scf_env%chebyshev%compute_chebyshev)
240 336 : IF (ls_scf_env%chebyshev%compute_chebyshev) THEN
241 6 : CALL section_vals_val_get(chebyshev_section, "N_CHEBYSHEV", i_val=ls_scf_env%chebyshev%n_chebyshev)
242 6 : CALL section_vals_val_get(chebyshev_section, "DOS%N_GRIDPOINTS", i_val=ls_scf_env%chebyshev%n_gridpoint_dos)
243 :
244 : ls_scf_env%chebyshev%print_key_dos => &
245 6 : section_vals_get_subs_vals(chebyshev_section, "DOS")
246 6 : CALL section_vals_retain(ls_scf_env%chebyshev%print_key_dos)
247 :
248 : ls_scf_env%chebyshev%print_key_cube => &
249 6 : section_vals_get_subs_vals(chebyshev_section, "PRINT_SPECIFIC_E_DENSITY_CUBE")
250 6 : CALL section_vals_retain(ls_scf_env%chebyshev%print_key_cube)
251 : END IF
252 :
253 336 : mixing_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%RHO_MIXING")
254 336 : CALL section_vals_get(mixing_section, explicit=ls_scf_env%do_rho_mixing)
255 :
256 336 : CALL section_vals_val_get(mixing_section, "METHOD", i_val=ls_scf_env%density_mixing_method)
257 336 : IF (ls_scf_env%ls_diis .AND. ls_scf_env%do_rho_mixing) &
258 0 : CPABORT("LS_DIIS and RHO_MIXING are not compatible.")
259 :
260 336 : pexsi_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%PEXSI")
261 336 : CALL section_vals_get(pexsi_section)
262 :
263 : ls_scf_env%do_pexsi = ls_scf_env%purification_method .EQ. ls_scf_pexsi &
264 336 : .AND. .NOT. ls_scf_env%do_transport
265 336 : IF (ls_scf_env%do_pexsi) THEN
266 8 : CALL pexsi_init_read_input(pexsi_section, ls_scf_env%pexsi)
267 : ! Turn off S inversion (not used for PEXSI).
268 : ! Methods such as purification must thus be avoided... which is OK, as the density matrix computed in pexsi is
269 : ! a finite temperature one, and thus not idempotent
270 8 : ls_scf_env%s_inversion_type = ls_s_inversion_none
271 : ! PEXSI needs the sparsity pattern of S to be fixed by the upper bound ~ Int[|phi_a||phi_b|],
272 : ! they can not be filtered based on magnitude, as small elements in S (e.g. symmetry) do not necessarily
273 : ! correspond to small elements in the density matrix, with non-zero contributions to the total density.
274 : ! the easiest way to make sure S is untouched is to set eps_filter to zero (which should be inconsequential,
275 : ! as a run based on pexsi should execute exactly zero multiplications)
276 8 : ls_scf_env%eps_filter = 0.0_dp
277 : END IF
278 :
279 : ! Turn off S inversion and set eps_filter to zero for transport
280 336 : IF (ls_scf_env%do_transport) THEN
281 0 : ls_scf_env%s_inversion_type = ls_s_inversion_none
282 0 : ls_scf_env%eps_filter = 0.0_dp
283 : END IF
284 :
285 662 : SELECT CASE (ls_scf_env%s_inversion_type)
286 : CASE (ls_s_inversion_sign_sqrt)
287 326 : ls_scf_env%needs_s_inv = .TRUE.
288 326 : ls_scf_env%use_s_sqrt = .TRUE.
289 : CASE (ls_s_inversion_hotelling)
290 2 : ls_scf_env%needs_s_inv = .TRUE.
291 2 : ls_scf_env%use_s_sqrt = .FALSE.
292 : CASE (ls_s_inversion_none)
293 8 : ls_scf_env%needs_s_inv = .FALSE.
294 8 : ls_scf_env%use_s_sqrt = .FALSE.
295 : CASE DEFAULT
296 336 : CPABORT("")
297 : END SELECT
298 :
299 476 : SELECT CASE (ls_scf_env%s_preconditioner_type)
300 : CASE (ls_s_preconditioner_none)
301 140 : ls_scf_env%has_s_preconditioner = .FALSE.
302 : CASE DEFAULT
303 336 : ls_scf_env%has_s_preconditioner = .TRUE.
304 : END SELECT
305 :
306 : ! verify some requirements for the curvy steps
307 336 : IF (ls_scf_env%curvy_steps .AND. ls_scf_env%do_pexsi) &
308 0 : CPABORT("CURVY_STEPS cannot be used together with PEXSI.")
309 336 : IF (ls_scf_env%curvy_steps .AND. ls_scf_env%do_transport) &
310 0 : CPABORT("CURVY_STEPS cannot be used together with TRANSPORT.")
311 336 : IF (ls_scf_env%curvy_steps .AND. ls_scf_env%has_s_preconditioner) &
312 0 : CPABORT("S Preconditioning not implemented in combination with CURVY_STEPS.")
313 336 : IF (ls_scf_env%curvy_steps .AND. .NOT. ls_scf_env%use_s_sqrt) &
314 0 : CPABORT("CURVY_STEPS requires the use of the sqrt inversion.")
315 :
316 : ! verify requirements for direct submatrix sign methods
317 : IF (ls_scf_env%sign_method .EQ. ls_scf_sign_submatrix &
318 : .AND. ( &
319 : ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct &
320 : .OR. ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct_muadj &
321 : .OR. ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct_muadj_lowmem &
322 336 : ) .AND. .NOT. ls_scf_env%sign_symmetric) &
323 0 : CPABORT("DIRECT submatrix sign methods require SIGN_SYMMETRIC being set.")
324 336 : IF (ls_scf_env%fixed_mu .AND. ( &
325 : ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct_muadj &
326 : .OR. ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct_muadj_lowmem &
327 0 : )) CPABORT("Invalid submatrix sign method for FIXED_MU.")
328 :
329 : ! sign_symmetric requires computation of s_sqrt
330 336 : IF (ls_scf_env%sign_symmetric) ls_scf_env%use_s_sqrt = .TRUE.
331 :
332 : ! an undocumented feature ... allows for just doing the initial guess, no expensive stuff
333 336 : IF (ls_scf_env%max_scf < 0) THEN
334 2 : ls_scf_env%needs_s_inv = .FALSE.
335 2 : ls_scf_env%use_s_sqrt = .FALSE.
336 2 : ls_scf_env%has_s_preconditioner = .FALSE.
337 : END IF
338 :
339 336 : pao_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%PAO")
340 336 : CALL section_vals_get(pao_section, explicit=ls_scf_env%do_pao)
341 336 : ls_scf_env%ls_mstruct%do_pao = ls_scf_env%do_pao
342 :
343 336 : IF (unit_nr > 0) THEN
344 168 : WRITE (unit_nr, '()')
345 168 : WRITE (unit_nr, '(T2,A,A,A)') REPEAT("-", 30), " Linear scaling SCF ", REPEAT("-", 29)
346 168 : WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_scf:", ls_scf_env%eps_scf
347 168 : WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_filter:", ls_scf_env%eps_filter
348 168 : IF (ls_scf_env%do_rho_mixing) THEN
349 1 : IF (ls_scf_env%density_mixing_method > 0) THEN
350 1 : NULLIFY (section)
351 1 : CALL create_mixing_section(section, ls_scf=.TRUE.)
352 1 : keyword => section_get_keyword(section, "METHOD")
353 1 : CALL keyword_get(keyword, enum=enum)
354 : WRITE (unit_nr, "(T2,A,T61,A20)") &
355 1 : "Density mixing in g-space:", ADJUSTR(TRIM(enum_i2c(enum, &
356 2 : ls_scf_env%density_mixing_method)))
357 1 : CALL section_release(section)
358 : END IF
359 : ELSE
360 167 : WRITE (unit_nr, '(T2,A,T61,E20.3)') "mixing_fraction:", ls_scf_env%mixing_fraction
361 : END IF
362 168 : WRITE (unit_nr, '(T2,A,T61,I20)') "max_scf:", ls_scf_env%max_scf
363 168 : IF (ls_scf_env%ls_diis) THEN
364 2 : WRITE (unit_nr, '(T2,A,T61,I20)') "DIIS: max_diis:", ls_scf_env%max_diis
365 2 : WRITE (unit_nr, '(T2,A,T61,E20.3)') "DIIS: eps_diis:", ls_scf_env%eps_diis
366 2 : WRITE (unit_nr, '(T2,A,T61,I20)') "DIIS: ini_diis:", ls_scf_env%iter_ini_diis
367 2 : WRITE (unit_nr, '(T2,A,T61,I20)') "DIIS: nmixing:", ls_scf_env%nmixing
368 : END IF
369 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "fixed chemical potential (mu)", ls_scf_env%fixed_mu
370 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "has unit metric:", ls_scf_env%has_unit_metric
371 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "Computing inv(S):", ls_scf_env%needs_s_inv
372 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "Computing sqrt(S):", ls_scf_env%use_s_sqrt
373 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "Computing S preconditioner ", ls_scf_env%has_s_preconditioner
374 :
375 333 : SELECT CASE (ls_scf_env%s_sqrt_method)
376 : CASE (ls_s_sqrt_ns)
377 165 : WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "NEWTONSCHULZ"
378 : CASE (ls_s_sqrt_proot)
379 3 : WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "PROOT"
380 : CASE DEFAULT
381 168 : CPABORT("Unknown sqrt method.")
382 : END SELECT
383 :
384 168 : WRITE (unit_nr, '(T2,A,T61,I20)') "S sqrt order:", ls_scf_env%s_sqrt_order
385 168 : WRITE (unit_nr, '(T2,A,T61,I20)') "Extrapolation order:", ls_scf_env%extrapolation_order
386 :
387 238 : SELECT CASE (ls_scf_env%s_preconditioner_type)
388 : CASE (ls_s_preconditioner_none)
389 70 : WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "NONE"
390 : CASE (ls_s_preconditioner_atomic)
391 51 : WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "ATOMIC"
392 : CASE (ls_s_preconditioner_molecular)
393 168 : WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "MOLECULAR"
394 : END SELECT
395 :
396 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "Polarized Atomic Orbitals (PAO) ", ls_scf_env%do_pao
397 :
398 168 : IF (ls_scf_env%curvy_steps) THEN
399 7 : WRITE (unit_nr, '(T2,A,T61,A30)') "Using curvy steps to optimize the density matrix"
400 7 : CALL cite_reference(Shao2003)
401 : END IF
402 :
403 242 : SELECT CASE (ls_scf_env%purification_method)
404 : CASE (ls_scf_sign)
405 74 : WRITE (unit_nr, '(T2,A,T51,A30)') "Purification method", ADJUSTR("sign iteration")
406 140 : SELECT CASE (ls_scf_env%sign_method)
407 : CASE (ls_scf_sign_ns)
408 66 : WRITE (unit_nr, '(T2,A,T61,A20)') "Sign method:", ADJUSTR("newton schulz")
409 : CASE (ls_scf_sign_proot)
410 3 : WRITE (unit_nr, '(T2,A,T61,A20)') "Sign method:", ADJUSTR("p-th root method")
411 : CASE (ls_scf_sign_submatrix)
412 5 : WRITE (unit_nr, '(T2,A,T61,A20)') "Sign method:", ADJUSTR("submatrix method")
413 7 : SELECT CASE (ls_scf_env%submatrix_sign_method)
414 : CASE (ls_scf_submatrix_sign_ns)
415 2 : WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", ADJUSTR("newton schulz")
416 : CASE (ls_scf_submatrix_sign_direct)
417 1 : WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", ADJUSTR("direct")
418 : CASE (ls_scf_submatrix_sign_direct_muadj)
419 1 : WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", ADJUSTR("direct mu-adj")
420 : CASE (ls_scf_submatrix_sign_direct_muadj_lowmem)
421 1 : WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", ADJUSTR("direct mu-adj lowmem")
422 : CASE DEFAULT
423 5 : CPABORT("Unkown submatrix sign method.")
424 : END SELECT
425 : CASE DEFAULT
426 74 : CPABORT("Unknown sign method.")
427 : END SELECT
428 74 : WRITE (unit_nr, '(T2,A,T61,I20)') "Sign order:", ls_scf_env%sign_order
429 74 : WRITE (unit_nr, '(T2,A,T61,L20)') "Symmetric sign calculation:", ls_scf_env%sign_symmetric
430 : CASE (ls_scf_tc2)
431 4 : CALL cite_reference(Niklasson2014)
432 4 : WRITE (unit_nr, '(T2,A,T51,A30)') "Purification method", ADJUSTR("Trace conserving 2nd order")
433 : CASE (ls_scf_trs4)
434 86 : CALL cite_reference(Niklasson2003)
435 86 : WRITE (unit_nr, '(T2,A,T51,A30)') "Purification method", ADJUSTR("Trace resetting 4th order")
436 : CASE (ls_scf_pexsi)
437 4 : CALL cite_reference(Lin2009)
438 4 : CALL cite_reference(Lin2013)
439 4 : WRITE (unit_nr, '(T2,A,T51,A20)') "Purification method", ADJUSTR("PEXSI")
440 : CASE DEFAULT
441 168 : CPABORT("")
442 : END SELECT
443 :
444 313 : SELECT CASE (ls_scf_env%ls_mstruct%cluster_type)
445 : CASE (ls_cluster_atomic)
446 145 : WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", ADJUSTR("ATOMIC")
447 : CASE (ls_cluster_molecular)
448 23 : WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", ADJUSTR("MOLECULAR")
449 : CASE DEFAULT
450 168 : CPABORT("Unknown cluster type")
451 : END SELECT
452 :
453 168 : IF (ls_scf_env%chebyshev%compute_chebyshev) THEN
454 3 : WRITE (unit_nr, '(T2,A,T61,A20)') "Computing Chebyshev", ADJUSTR("TRUE")
455 3 : WRITE (unit_nr, '(T2,A,T61,I20)') "N_CHEBYSHEV:", ls_scf_env%chebyshev%n_chebyshev
456 3 : WRITE (unit_nr, '(T2,A,T61,I20)') "N_GRIDPOINT_DOS:", ls_scf_env%chebyshev%n_gridpoint_dos
457 : ELSE
458 165 : WRITE (unit_nr, '(T2,A,T61,A20)') "Computing Chebyshev", ADJUSTR("FALSE")
459 : END IF
460 :
461 168 : WRITE (unit_nr, '(T2,A,T61,L20)') "Using PAO", ls_scf_env%do_pao
462 :
463 168 : WRITE (unit_nr, '(T2,A)') REPEAT("-", 79)
464 168 : WRITE (unit_nr, '()')
465 168 : CALL m_flush(unit_nr)
466 : END IF
467 :
468 336 : CALL timestop(handle)
469 :
470 336 : END SUBROUTINE ls_scf_init_read_write_input
471 :
472 : END MODULE dm_ls_scf_create
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