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 Utility routines for qs_scf
10 : ! **************************************************************************************************
11 : MODULE qs_scf_initialization
12 : USE atomic_kind_types, ONLY: atomic_kind_type
13 : USE cp_control_types, ONLY: dft_control_type
14 : USE cp_dbcsr_api, ONLY: dbcsr_create,&
15 : dbcsr_init_p,&
16 : dbcsr_p_type,&
17 : dbcsr_type,&
18 : dbcsr_type_no_symmetry
19 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
20 : copy_fm_to_dbcsr,&
21 : cp_dbcsr_m_by_n_from_row_template,&
22 : cp_dbcsr_sm_fm_multiply
23 : USE cp_dbcsr_output, ONLY: write_fm_with_basis_info
24 : USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
25 : cp_fm_row_scale,&
26 : cp_fm_transpose,&
27 : cp_fm_triangular_invert
28 : USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
29 : USE cp_fm_diag, ONLY: choose_eigv_solver,&
30 : cp_fm_power
31 : USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
32 : fm_pool_get_el_struct
33 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
34 : cp_fm_struct_get,&
35 : cp_fm_struct_release,&
36 : cp_fm_struct_type
37 : USE cp_fm_types, ONLY: cp_fm_create,&
38 : cp_fm_get_info,&
39 : cp_fm_release,&
40 : cp_fm_set_all,&
41 : cp_fm_to_fm,&
42 : cp_fm_to_fm_triangular,&
43 : cp_fm_type
44 : USE cp_log_handling, ONLY: cp_get_default_logger,&
45 : cp_logger_type,&
46 : cp_to_string
47 : USE cp_output_handling, ONLY: cp_p_file,&
48 : cp_print_key_finished_output,&
49 : cp_print_key_should_output,&
50 : cp_print_key_unit_nr
51 : USE hairy_probes, ONLY: AO_boundaries
52 : USE input_constants, ONLY: &
53 : broy_mix, cholesky_dbcsr, cholesky_inverse, cholesky_off, diag_block_davidson, &
54 : diag_block_krylov, diag_filter_matrix, diag_ot, diag_standard, direct_p_mix, kerker_mix, &
55 : multisec_mix, no_mix, ot2cdft, outer_scf_none, plus_u_lowdin, pulay_mix, &
56 : smeagol_runtype_emtransport, wfi_frozen_method_nr, wfi_ps_method_nr, &
57 : wfi_use_guess_method_nr
58 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
59 : section_vals_type,&
60 : section_vals_val_get
61 : USE kinds, ONLY: dp
62 : USE kpoint_types, ONLY: kpoint_type
63 : USE message_passing, ONLY: mp_para_env_type
64 : USE parallel_gemm_api, ONLY: parallel_gemm
65 : USE particle_types, ONLY: particle_type
66 : USE pw_types, ONLY: pw_c1d_gs_type
67 : USE qmmm_image_charge, ONLY: conditional_calc_image_matrix
68 : USE qs_block_davidson_types, ONLY: block_davidson_allocate,&
69 : block_davidson_env_create
70 : USE qs_cdft_opt_types, ONLY: cdft_opt_type_copy
71 : USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
72 : mixing_storage_create,&
73 : mixing_storage_release,&
74 : no_mixing_nr
75 : USE qs_environment_types, ONLY: get_qs_env,&
76 : qs_environment_type,&
77 : set_qs_env
78 : USE qs_fb_distribution_methods, ONLY: fb_distribution_build
79 : USE qs_fb_env_methods, ONLY: fb_env_build_atomic_halos,&
80 : fb_env_build_rcut_auto,&
81 : fb_env_read_input,&
82 : fb_env_write_info
83 : USE qs_fb_env_types, ONLY: fb_env_create,&
84 : fb_env_has_data
85 : USE qs_harris_types, ONLY: harris_type
86 : USE qs_harris_utils, ONLY: harris_density_update
87 : USE qs_initial_guess, ONLY: calculate_first_density_matrix
88 : USE qs_kind_types, ONLY: get_qs_kind,&
89 : qs_kind_type,&
90 : set_qs_kind
91 : USE qs_ks_types, ONLY: qs_ks_did_change
92 : USE qs_matrix_pools, ONLY: mpools_get
93 : USE qs_mixing_utils, ONLY: charge_mixing_init,&
94 : mixing_allocate,&
95 : mixing_init
96 : USE qs_mo_occupation, ONLY: set_mo_occupation
97 : USE qs_mo_types, ONLY: get_mo_set,&
98 : init_mo_set,&
99 : mo_set_type,&
100 : set_mo_set
101 : USE qs_outer_scf, ONLY: outer_loop_extrapolate,&
102 : outer_loop_switch,&
103 : outer_loop_variables_count
104 : USE qs_rho_atom_types, ONLY: rho_atom_type
105 : USE qs_rho_methods, ONLY: duplicate_rho_type,&
106 : qs_rho_update_rho
107 : USE qs_rho_types, ONLY: qs_rho_create,&
108 : qs_rho_get,&
109 : qs_rho_type
110 : USE qs_scf_diagonalization, ONLY: diag_subspace_allocate
111 : USE qs_scf_lanczos, ONLY: krylov_space_allocate
112 : USE qs_scf_output, ONLY: qs_scf_initial_info
113 : USE qs_scf_types, ONLY: &
114 : block_davidson_diag_method_nr, block_krylov_diag_method_nr, diag_subspace_env_create, &
115 : filter_matrix_diag_method_nr, general_diag_method_nr, krylov_space_create, &
116 : ot_diag_method_nr, ot_method_nr, qs_scf_env_type, scf_env_create, smeagol_method_nr, &
117 : special_diag_method_nr
118 : USE qs_wf_history_methods, ONLY: reorthogonalize_vectors,&
119 : wfi_extrapolate,&
120 : wfi_get_method_label,&
121 : wfi_update
122 : USE scf_control_types, ONLY: scf_control_type
123 : USE xas_env_types, ONLY: xas_environment_type
124 : USE xas_restart, ONLY: xas_initialize_rho
125 : #include "./base/base_uses.f90"
126 :
127 : IMPLICIT NONE
128 :
129 : PRIVATE
130 :
131 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_initialization'
132 :
133 : PUBLIC:: qs_scf_env_initialize, qs_scf_env_init_basic
134 :
135 : CONTAINS
136 :
137 : ! **************************************************************************************************
138 : !> \brief initializes input parameters if needed or restores values from
139 : !> previous runs to fill scf_env with the values required for scf
140 : !> \param qs_env the qs_environment where to perform the scf procedure
141 : !> \param scf_env ...
142 : !> \param scf_control ...
143 : !> \param scf_section ...
144 : ! **************************************************************************************************
145 19559 : SUBROUTINE qs_scf_env_initialize(qs_env, scf_env, scf_control, scf_section)
146 : TYPE(qs_environment_type), POINTER :: qs_env
147 : TYPE(qs_scf_env_type), POINTER :: scf_env
148 : TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
149 : TYPE(section_vals_type), OPTIONAL, POINTER :: scf_section
150 :
151 : INTEGER :: ip, np
152 19559 : TYPE(atomic_kind_type), POINTER :: atomic_kind_set(:)
153 : TYPE(dft_control_type), POINTER :: dft_control
154 19559 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
155 19559 : TYPE(particle_type), POINTER :: particle_set(:)
156 19559 : TYPE(qs_kind_type), POINTER :: qs_kind_set(:)
157 : TYPE(scf_control_type), POINTER :: my_scf_control
158 : TYPE(section_vals_type), POINTER :: dft_section, input, my_scf_section
159 :
160 19559 : CALL get_qs_env(qs_env, input=input, dft_control=dft_control)
161 :
162 : !Initialize Hairy Probe calculation
163 19559 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
164 : CALL get_qs_env(qs_env, mos=mos, &
165 4 : atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, particle_set=particle_set)
166 4 : np = SIZE(dft_control%probe)
167 12 : DO ip = 1, np
168 : CALL AO_boundaries(probe=dft_control%probe(ip), atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
169 12 : particle_set=particle_set, nAO=mos(1)%nao) !FIX THIS!
170 : END DO
171 : END IF
172 :
173 19559 : IF (PRESENT(scf_control)) THEN
174 82 : my_scf_control => scf_control
175 : ELSE
176 19477 : CALL get_qs_env(qs_env, scf_control=my_scf_control)
177 : END IF
178 :
179 19559 : dft_section => section_vals_get_subs_vals(input, "DFT")
180 19559 : IF (PRESENT(scf_section)) THEN
181 82 : my_scf_section => scf_section
182 : ELSE
183 19477 : my_scf_section => section_vals_get_subs_vals(dft_section, "SCF")
184 : END IF
185 :
186 19559 : CALL qs_scf_ensure_scf_env(qs_env, scf_env)
187 :
188 19559 : CALL section_vals_val_get(my_scf_section, "CHOLESKY", i_val=scf_env%cholesky_method)
189 :
190 19559 : CALL qs_scf_ensure_mos(qs_env)
191 :
192 : ! set flags for diagonalization
193 : CALL qs_scf_ensure_diagonalization(scf_env, my_scf_section, qs_env, &
194 19559 : my_scf_control, qs_env%has_unit_metric)
195 : ! set parameters for mixing/DIIS during scf
196 19559 : CALL qs_scf_ensure_mixing(my_scf_control, my_scf_section, scf_env, dft_control)
197 :
198 19559 : CALL qs_scf_ensure_work_matrices(qs_env, scf_env)
199 :
200 19559 : CALL qs_scf_ensure_mixing_store(qs_env, scf_env)
201 :
202 : ! Initialize outer loop variables: handle CDFT and regular outer loop separately
203 19559 : IF (dft_control%qs_control%cdft) THEN
204 : CALL qs_scf_ensure_cdft_loop_vars(qs_env, scf_env, dft_control, &
205 326 : scf_control=my_scf_control)
206 : ELSE
207 19233 : CALL qs_scf_ensure_outer_loop_vars(scf_env, my_scf_control)
208 : END IF
209 :
210 19559 : CALL init_scf_run(scf_env, qs_env, my_scf_section, my_scf_control)
211 :
212 19559 : END SUBROUTINE qs_scf_env_initialize
213 :
214 : ! **************************************************************************************************
215 : !> \brief initializes input parameters if needed for non-scf calclulations using diagonalization
216 : !> \param qs_env the qs_environment where to perform the scf procedure
217 : !> \param scf_env ...
218 : ! **************************************************************************************************
219 2 : SUBROUTINE qs_scf_env_init_basic(qs_env, scf_env)
220 : TYPE(qs_environment_type), POINTER :: qs_env
221 : TYPE(qs_scf_env_type), POINTER :: scf_env
222 :
223 : TYPE(dft_control_type), POINTER :: dft_control
224 : TYPE(scf_control_type), POINTER :: scf_control
225 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
226 :
227 2 : CALL get_qs_env(qs_env, input=input, dft_control=dft_control)
228 :
229 2 : CALL get_qs_env(qs_env, scf_control=scf_control)
230 2 : dft_section => section_vals_get_subs_vals(input, "DFT")
231 2 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
232 :
233 2 : CALL qs_scf_ensure_scf_env(qs_env, scf_env)
234 :
235 2 : CALL section_vals_val_get(scf_section, "CHOLESKY", i_val=scf_env%cholesky_method)
236 2 : scf_control%use_diag = .TRUE.
237 2 : scf_control%diagonalization%method = diag_standard
238 :
239 2 : CALL qs_scf_ensure_mos(qs_env)
240 :
241 : ! set flags for diagonalization
242 : CALL qs_scf_ensure_diagonalization(scf_env, scf_section, qs_env, &
243 2 : scf_control, qs_env%has_unit_metric)
244 2 : CALL qs_scf_ensure_work_matrices(qs_env, scf_env)
245 :
246 2 : CALL init_scf_run(scf_env, qs_env, scf_section, scf_control)
247 :
248 2 : END SUBROUTINE qs_scf_env_init_basic
249 :
250 : ! **************************************************************************************************
251 : !> \brief makes sure scf_env is allocated (might already be from before)
252 : !> in case it is present the g-space mixing storage is reset
253 : !> \param qs_env ...
254 : !> \param scf_env ...
255 : ! **************************************************************************************************
256 19561 : SUBROUTINE qs_scf_ensure_scf_env(qs_env, scf_env)
257 : TYPE(qs_environment_type), POINTER :: qs_env
258 : TYPE(qs_scf_env_type), POINTER :: scf_env
259 :
260 19561 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
261 : TYPE(qs_rho_type), POINTER :: rho
262 :
263 19561 : NULLIFY (rho_g)
264 :
265 25804 : IF (.NOT. ASSOCIATED(scf_env)) THEN ! i.e. for MD this is associated on the second step (it so seems)
266 6243 : ALLOCATE (scf_env)
267 6243 : CALL scf_env_create(scf_env)
268 : ELSE
269 : ! Reallocate mixing store, if the g space grid (cell) has changed
270 13368 : SELECT CASE (scf_env%mixing_method)
271 : CASE (kerker_mix, pulay_mix, broy_mix, multisec_mix)
272 13318 : IF (ASSOCIATED(scf_env%mixing_store)) THEN
273 : ! The current mixing_store data structure does not allow for an unique
274 : ! grid comparison, but the probability that the 1d lengths of the old and
275 : ! the new grid are accidentily equal is rather low
276 50 : CALL get_qs_env(qs_env, rho=rho)
277 50 : CALL qs_rho_get(rho, rho_g=rho_g)
278 50 : IF (ASSOCIATED(scf_env%mixing_store%rhoin)) THEN
279 30 : IF (SIZE(rho_g(1)%pw_grid%gsq) /= SIZE(scf_env%mixing_store%rhoin(1)%cc)) THEN
280 0 : CALL mixing_storage_release(scf_env%mixing_store)
281 0 : DEALLOCATE (scf_env%mixing_store)
282 : END IF
283 : END IF
284 : END IF
285 : END SELECT
286 : END IF
287 :
288 19561 : END SUBROUTINE qs_scf_ensure_scf_env
289 :
290 : ! **************************************************************************************************
291 : !> \brief performs allocation of outer SCF variables
292 : !> \param scf_env the SCF environment which contains the outer SCF variables
293 : !> \param scf_control control settings for the outer SCF loop
294 : !> \param nvar (optional) set number of outer SCF variables externally if CDFT SCF is active
295 : ! **************************************************************************************************
296 19559 : SUBROUTINE qs_scf_ensure_outer_loop_vars(scf_env, scf_control, nvar)
297 : TYPE(qs_scf_env_type), POINTER :: scf_env
298 : TYPE(scf_control_type), POINTER :: scf_control
299 : INTEGER, OPTIONAL :: nvar
300 :
301 : INTEGER :: nhistory, nvariables
302 :
303 19559 : IF (scf_control%outer_scf%have_scf) THEN
304 3853 : nhistory = scf_control%outer_scf%max_scf + 1
305 3853 : IF (PRESENT(nvar)) THEN
306 326 : IF (nvar > 0) THEN
307 : nvariables = nvar
308 : ELSE
309 0 : nvariables = outer_loop_variables_count(scf_control)
310 : END IF
311 : ELSE
312 3527 : nvariables = outer_loop_variables_count(scf_control)
313 : END IF
314 15412 : ALLOCATE (scf_env%outer_scf%variables(nvariables, nhistory))
315 11559 : ALLOCATE (scf_env%outer_scf%count(nhistory))
316 72873 : scf_env%outer_scf%count = 0
317 11559 : ALLOCATE (scf_env%outer_scf%gradient(nvariables, nhistory))
318 11559 : ALLOCATE (scf_env%outer_scf%energy(nhistory))
319 : END IF
320 :
321 19559 : END SUBROUTINE qs_scf_ensure_outer_loop_vars
322 :
323 : ! **************************************************************************************************
324 : !> \brief performs allocation of CDFT SCF variables
325 : !> \param qs_env the qs_env where to perform the allocation
326 : !> \param scf_env the currently active scf_env
327 : !> \param dft_control the dft_control that holds the cdft_control type
328 : !> \param scf_control the currently active scf_control
329 : ! **************************************************************************************************
330 326 : SUBROUTINE qs_scf_ensure_cdft_loop_vars(qs_env, scf_env, dft_control, scf_control)
331 : TYPE(qs_environment_type), POINTER :: qs_env
332 : TYPE(qs_scf_env_type), POINTER :: scf_env
333 : TYPE(dft_control_type), POINTER :: dft_control
334 : TYPE(scf_control_type), POINTER :: scf_control
335 :
336 : INTEGER :: nhistory, nvariables
337 : LOGICAL :: do_kpoints
338 326 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, &
339 326 : variable_history
340 :
341 326 : NULLIFY (outer_scf_history, gradient_history, variable_history)
342 326 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
343 : ! Test kpoints
344 326 : IF (do_kpoints) &
345 0 : CPABORT("CDFT calculation not possible with kpoints")
346 : ! Check that OUTER_SCF section in DFT&SCF is active
347 : ! This section must always be active to facilitate
348 : ! switching of the CDFT and SCF control parameters in outer_loop_switch
349 326 : IF (.NOT. scf_control%outer_scf%have_scf) &
350 0 : CPABORT("Section SCF&OUTER_SCF must be active for CDFT calculations.")
351 : ! Initialize CDFT and outer_loop variables (constraint settings active in scf_control)
352 326 : IF (dft_control%qs_control%cdft_control%constraint_control%have_scf) THEN
353 326 : nhistory = dft_control%qs_control%cdft_control%constraint_control%max_scf + 1
354 326 : IF (scf_control%outer_scf%type /= outer_scf_none) THEN
355 : nvariables = outer_loop_variables_count(scf_control, &
356 62 : dft_control%qs_control%cdft_control)
357 : ELSE
358 : ! First iteration: scf_control has not yet been updated
359 264 : nvariables = SIZE(dft_control%qs_control%cdft_control%target)
360 : END IF
361 1304 : ALLOCATE (dft_control%qs_control%cdft_control%constraint%variables(nvariables, nhistory))
362 978 : ALLOCATE (dft_control%qs_control%cdft_control%constraint%count(nhistory))
363 2246 : dft_control%qs_control%cdft_control%constraint%count = 0
364 978 : ALLOCATE (dft_control%qs_control%cdft_control%constraint%gradient(nvariables, nhistory))
365 978 : ALLOCATE (dft_control%qs_control%cdft_control%constraint%energy(nhistory))
366 326 : CALL qs_scf_ensure_outer_loop_vars(scf_env, scf_control, nvariables)
367 : END IF
368 : ! Executed only on first call (OT settings active in scf_control)
369 : ! Save OT settings and constraint initial values in CDFT control
370 : ! Then switch to constraint outer_scf settings for proper initialization of history
371 326 : IF (scf_control%outer_scf%have_scf) THEN
372 326 : IF (scf_control%outer_scf%type == outer_scf_none) THEN
373 264 : dft_control%qs_control%cdft_control%ot_control%have_scf = .TRUE.
374 264 : dft_control%qs_control%cdft_control%ot_control%max_scf = scf_control%outer_scf%max_scf
375 264 : dft_control%qs_control%cdft_control%ot_control%eps_scf = scf_control%outer_scf%eps_scf
376 264 : dft_control%qs_control%cdft_control%ot_control%step_size = scf_control%outer_scf%step_size
377 264 : dft_control%qs_control%cdft_control%ot_control%type = scf_control%outer_scf%type
378 264 : dft_control%qs_control%cdft_control%ot_control%optimizer = scf_control%outer_scf%optimizer
379 264 : dft_control%qs_control%cdft_control%ot_control%diis_buffer_length = scf_control%outer_scf%diis_buffer_length
380 264 : dft_control%qs_control%cdft_control%ot_control%bisect_trust_count = scf_control%outer_scf%bisect_trust_count
381 : CALL cdft_opt_type_copy(dft_control%qs_control%cdft_control%ot_control%cdft_opt_control, &
382 264 : scf_control%outer_scf%cdft_opt_control)
383 : ! In case constraint and OT extrapolation orders are different, make sure to use former
384 264 : nvariables = SIZE(dft_control%qs_control%cdft_control%target)
385 : IF (scf_control%outer_scf%extrapolation_order /= &
386 : dft_control%qs_control%cdft_control%constraint_control%extrapolation_order &
387 264 : .OR. nvariables /= 1) THEN
388 256 : DEALLOCATE (qs_env%outer_scf_history)
389 256 : DEALLOCATE (qs_env%gradient_history)
390 256 : DEALLOCATE (qs_env%variable_history)
391 256 : nhistory = dft_control%qs_control%cdft_control%constraint_control%extrapolation_order
392 1024 : ALLOCATE (outer_scf_history(nvariables, nhistory))
393 768 : ALLOCATE (gradient_history(nvariables, 2))
394 1324 : gradient_history = 0.0_dp
395 512 : ALLOCATE (variable_history(nvariables, 2))
396 1324 : variable_history = 0.0_dp
397 : CALL set_qs_env(qs_env, outer_scf_history=outer_scf_history, &
398 256 : gradient_history=gradient_history, variable_history=variable_history)
399 : END IF
400 264 : CALL outer_loop_switch(scf_env, scf_control, dft_control%qs_control%cdft_control, ot2cdft)
401 : END IF
402 : END IF
403 :
404 326 : END SUBROUTINE qs_scf_ensure_cdft_loop_vars
405 :
406 : ! **************************************************************************************************
407 : !> \brief performs allocation of the mixing storage
408 : !> \param qs_env ...
409 : !> \param scf_env ...
410 : ! **************************************************************************************************
411 19559 : SUBROUTINE qs_scf_ensure_mixing_store(qs_env, scf_env)
412 : TYPE(qs_environment_type), POINTER :: qs_env
413 : TYPE(qs_scf_env_type), POINTER :: scf_env
414 :
415 : TYPE(dft_control_type), POINTER :: dft_control
416 :
417 19559 : NULLIFY (dft_control)
418 19559 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
419 :
420 19559 : IF (scf_env%mixing_method > 0) THEN
421 : CALL mixing_allocate(qs_env, scf_env%mixing_method, scf_env%p_mix_new, &
422 : scf_env%p_delta, dft_control%nspins, &
423 13940 : scf_env%mixing_store)
424 : ELSE
425 5619 : NULLIFY (scf_env%p_mix_new)
426 : END IF
427 :
428 19559 : END SUBROUTINE qs_scf_ensure_mixing_store
429 :
430 : ! **************************************************************************************************
431 : !> \brief Performs allocation of the SCF work matrices
432 : !> In case of kpoints we probably don't need most of these matrices,
433 : !> maybe we have to initialize some matrices in the fm_pool in kpoints
434 : !> \param qs_env ...
435 : !> \param scf_env ...
436 : ! **************************************************************************************************
437 58683 : SUBROUTINE qs_scf_ensure_work_matrices(qs_env, scf_env)
438 :
439 : TYPE(qs_environment_type), POINTER :: qs_env
440 : TYPE(qs_scf_env_type), POINTER :: scf_env
441 :
442 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_ensure_work_matrices'
443 :
444 : INTEGER :: handle, is, nao, nrow_block, nw
445 : LOGICAL :: do_kpoints
446 19561 : TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
447 : TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_mo_fmstruct
448 19561 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
449 : TYPE(dbcsr_type), POINTER :: ref_matrix
450 : TYPE(dft_control_type), POINTER :: dft_control
451 19561 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
452 : TYPE(scf_control_type), POINTER :: scf_control
453 :
454 19561 : CALL timeset(routineN, handle)
455 :
456 19561 : NULLIFY (ao_mo_fm_pools, ao_mo_fmstruct, ao_ao_fmstruct, dft_control, matrix_s, mos)
457 :
458 : CALL get_qs_env(qs_env=qs_env, &
459 : dft_control=dft_control, &
460 : matrix_s_kp=matrix_s, &
461 : mos=mos, &
462 : scf_control=scf_control, &
463 19561 : do_kpoints=do_kpoints)
464 19561 : CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_fm_pools)
465 :
466 : ! create an ao_ao parallel matrix structure
467 19561 : ao_mo_fmstruct => fm_pool_get_el_struct(ao_mo_fm_pools(1)%pool)
468 19561 : CALL cp_fm_struct_get(ao_mo_fmstruct, nrow_block=nrow_block)
469 19561 : CALL get_mo_set(mos(1), nao=nao)
470 : CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
471 : nrow_block=nrow_block, &
472 : ncol_block=nrow_block, &
473 : nrow_global=nao, &
474 : ncol_global=nao, &
475 19561 : template_fmstruct=ao_mo_fmstruct)
476 :
477 19561 : IF ((scf_env%method /= ot_method_nr) .AND. &
478 : (scf_env%method /= block_davidson_diag_method_nr)) THEN
479 13926 : IF (.NOT. ASSOCIATED(scf_env%scf_work1)) THEN
480 12478 : nw = dft_control%nspins
481 12478 : IF (do_kpoints) nw = 4
482 53274 : ALLOCATE (scf_env%scf_work1(nw))
483 28318 : DO is = 1, SIZE(scf_env%scf_work1)
484 : CALL cp_fm_create(scf_env%scf_work1(is), &
485 : matrix_struct=ao_ao_fmstruct, &
486 28318 : name="SCF-WORK_MATRIX-1-"//TRIM(ADJUSTL(cp_to_string(is))))
487 : END DO
488 : END IF
489 : IF ((.NOT. ASSOCIATED(scf_env%ortho)) .AND. &
490 13926 : (scf_env%method /= ot_diag_method_nr) .AND. &
491 : (scf_env%method /= special_diag_method_nr)) THEN
492 : ! Initialize fm matrix to store the Cholesky decomposition
493 9814 : ALLOCATE (scf_env%ortho)
494 : CALL cp_fm_create(scf_env%ortho, &
495 : matrix_struct=ao_ao_fmstruct, &
496 9814 : name="SCF-ORTHO_MATRIX")
497 : ! Initialize dbcsr matrix to store the Cholesky decomposition
498 9814 : IF (scf_env%cholesky_method == cholesky_dbcsr) THEN
499 58 : ref_matrix => matrix_s(1, 1)%matrix
500 58 : CALL dbcsr_init_p(scf_env%ortho_dbcsr)
501 : CALL dbcsr_create(scf_env%ortho_dbcsr, template=ref_matrix, &
502 58 : matrix_type=dbcsr_type_no_symmetry)
503 58 : CALL dbcsr_init_p(scf_env%buf1_dbcsr)
504 : CALL dbcsr_create(scf_env%buf1_dbcsr, template=ref_matrix, &
505 58 : matrix_type=dbcsr_type_no_symmetry)
506 58 : CALL dbcsr_init_p(scf_env%buf2_dbcsr)
507 : CALL dbcsr_create(scf_env%buf2_dbcsr, template=ref_matrix, &
508 58 : matrix_type=dbcsr_type_no_symmetry)
509 9756 : ELSE IF (scf_env%cholesky_method == cholesky_inverse .OR. &
510 : (scf_control%level_shift /= 0.0_dp .AND. &
511 : scf_env%cholesky_method == cholesky_off)) THEN
512 48 : ALLOCATE (scf_env%ortho_m1)
513 : CALL cp_fm_create(scf_env%ortho_m1, &
514 : matrix_struct=ao_ao_fmstruct, &
515 48 : name="SCF-ORTHO_MATRIX-1")
516 : END IF
517 : END IF
518 13926 : IF (.NOT. ASSOCIATED(scf_env%scf_work2)) THEN
519 12478 : ALLOCATE (scf_env%scf_work2)
520 : CALL cp_fm_create(scf_env%scf_work2, &
521 : matrix_struct=ao_ao_fmstruct, &
522 12478 : name="SCF-WORK_MATRIX-2")
523 : END IF
524 : END IF
525 :
526 19561 : IF (dft_control%dft_plus_u) THEN
527 80 : IF (dft_control%plus_u_method_id == plus_u_lowdin) THEN
528 8 : IF (.NOT. ASSOCIATED(scf_env%scf_work2)) THEN
529 4 : ALLOCATE (scf_env%scf_work2)
530 : CALL cp_fm_create(scf_env%scf_work2, &
531 : matrix_struct=ao_ao_fmstruct, &
532 4 : name="SCF-WORK_MATRIX-2")
533 : END IF
534 8 : IF (.NOT. ASSOCIATED(scf_env%s_half)) THEN
535 8 : ALLOCATE (scf_env%s_half)
536 : CALL cp_fm_create(scf_env%s_half, &
537 : matrix_struct=ao_ao_fmstruct, &
538 8 : name="S**(1/2) MATRIX")
539 : END IF
540 : END IF
541 : END IF
542 :
543 19561 : IF (do_kpoints) THEN
544 916 : IF (.NOT. ASSOCIATED(scf_env%scf_work1)) THEN
545 0 : nw = 4
546 0 : ALLOCATE (scf_env%scf_work1(nw))
547 0 : DO is = 1, SIZE(scf_env%scf_work1)
548 : CALL cp_fm_create(scf_env%scf_work1(is), &
549 : matrix_struct=ao_ao_fmstruct, &
550 0 : name="SCF-WORK_MATRIX-1-"//TRIM(ADJUSTL(cp_to_string(is))))
551 : END DO
552 : END IF
553 : END IF
554 :
555 19561 : CALL cp_fm_struct_release(ao_ao_fmstruct)
556 :
557 19561 : CALL timestop(handle)
558 :
559 19561 : END SUBROUTINE qs_scf_ensure_work_matrices
560 :
561 : ! **************************************************************************************************
562 : !> \brief performs allocation of the MO matrices
563 : !> \param qs_env ...
564 : ! **************************************************************************************************
565 19561 : SUBROUTINE qs_scf_ensure_mos(qs_env)
566 : TYPE(qs_environment_type), POINTER :: qs_env
567 :
568 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_ensure_mos'
569 :
570 : INTEGER :: handle, ic, ik, ikk, ispin, nmo, nmo_mat
571 19561 : TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
572 : TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_last
573 19561 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs
574 19561 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
575 : TYPE(dbcsr_type), POINTER :: mo_coeff_b
576 : TYPE(dft_control_type), POINTER :: dft_control
577 : TYPE(kpoint_type), POINTER :: kpoints
578 19561 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
579 19561 : TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_k
580 : TYPE(xas_environment_type), POINTER :: xas_env
581 :
582 19561 : CALL timeset(routineN, handle)
583 :
584 19561 : NULLIFY (ao_mo_fm_pools, dft_control, mos, xas_env, matrix_s, mos_last_converged, mo_coeff_last)
585 :
586 : CALL get_qs_env(qs_env=qs_env, &
587 : dft_control=dft_control, &
588 : mos=mos, &
589 : matrix_s_kp=matrix_s, &
590 19561 : xas_env=xas_env)
591 19561 : CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_fm_pools)
592 19561 : IF (dft_control%switch_surf_dip) THEN
593 2 : CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
594 : END IF
595 :
596 19561 : nmo_mat = dft_control%nspins
597 19561 : IF (dft_control%restricted) nmo_mat = 1 ! right now, there might be more mos than needed derivs
598 :
599 : ! *** finish initialization of the MOs ***
600 19561 : CPASSERT(ASSOCIATED(mos))
601 41638 : DO ispin = 1, SIZE(mos)
602 22077 : CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, mo_coeff_b=mo_coeff_b)
603 22077 : IF (.NOT. ASSOCIATED(mo_coeff)) THEN
604 : CALL init_mo_set(mos(ispin), &
605 : fm_pool=ao_mo_fm_pools(ispin)%pool, &
606 7698 : name="qs_env%mo"//TRIM(ADJUSTL(cp_to_string(ispin))))
607 : END IF
608 41638 : IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
609 7698 : CALL cp_fm_get_info(mos(ispin)%mo_coeff, ncol_global=nmo)
610 7698 : CALL dbcsr_init_p(mos(ispin)%mo_coeff_b)
611 : CALL cp_dbcsr_m_by_n_from_row_template(mos(ispin)%mo_coeff_b, template=matrix_s(1, 1)%matrix, n=nmo, &
612 7698 : sym=dbcsr_type_no_symmetry)
613 : END IF
614 : END DO
615 : ! *** get the mo_derivs OK if needed ***
616 19561 : IF (qs_env%requires_mo_derivs) THEN
617 5625 : CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
618 5625 : IF (.NOT. ASSOCIATED(mo_derivs)) THEN
619 8449 : ALLOCATE (mo_derivs(nmo_mat))
620 4519 : DO ispin = 1, nmo_mat
621 2554 : CALL get_mo_set(mos(ispin), mo_coeff_b=mo_coeff_b)
622 2554 : NULLIFY (mo_derivs(ispin)%matrix)
623 2554 : CALL dbcsr_init_p(mo_derivs(ispin)%matrix)
624 : CALL dbcsr_create(mo_derivs(ispin)%matrix, template=mo_coeff_b, &
625 4519 : name="mo_derivs", matrix_type=dbcsr_type_no_symmetry)
626 : END DO
627 1965 : CALL set_qs_env(qs_env, mo_derivs=mo_derivs)
628 : END IF
629 :
630 : ELSE
631 : ! nothing should be done
632 : END IF
633 :
634 : ! *** finish initialization of the MOs for ADMM and derivs if needed ***
635 19561 : IF (dft_control%do_admm) THEN
636 790 : IF (dft_control%restricted) CPABORT("ROKS with ADMM is not implemented")
637 : END IF
638 :
639 : ! *** finish initialization of mos_last_converged *** [SGh]
640 19561 : IF (dft_control%switch_surf_dip) THEN
641 2 : CPASSERT(ASSOCIATED(mos_last_converged))
642 4 : DO ispin = 1, SIZE(mos_last_converged)
643 2 : CALL get_mo_set(mos_last_converged(ispin), mo_coeff=mo_coeff_last)
644 4 : IF (.NOT. ASSOCIATED(mo_coeff_last)) THEN
645 : CALL init_mo_set(mos_last_converged(ispin), &
646 : fm_ref=mos(ispin)%mo_coeff, &
647 2 : name="qs_env%mos_last_converged"//TRIM(ADJUSTL(cp_to_string(ispin))))
648 : END IF
649 : END DO
650 : END IF
651 : ! kpoints: we have to initialize all the k-point MOs
652 19561 : CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
653 19561 : IF (kpoints%nkp /= 0) THEN
654 : ! check for some incompatible options
655 916 : IF (qs_env%requires_mo_derivs) THEN
656 2 : CPWARN("MO derivative methods flag has been switched off for kpoint calculation")
657 : ! we switch it off to make band structure calculations
658 : ! possible for OT gamma point calculations
659 2 : qs_env%requires_mo_derivs = .FALSE.
660 : END IF
661 916 : IF (dft_control%do_xas_calculation) &
662 0 : CPABORT("No XAS implemented with kpoints")
663 3672 : DO ik = 1, SIZE(kpoints%kp_env)
664 2756 : CALL mpools_get(kpoints%mpools, ao_mo_fm_pools=ao_mo_fm_pools)
665 2756 : mos_k => kpoints%kp_env(ik)%kpoint_env%mos
666 2756 : ikk = kpoints%kp_range(1) + ik - 1
667 2756 : CPASSERT(ASSOCIATED(mos_k))
668 6890 : DO ispin = 1, SIZE(mos_k, 2)
669 12396 : DO ic = 1, SIZE(mos_k, 1)
670 6422 : CALL get_mo_set(mos_k(ic, ispin), mo_coeff=mo_coeff, mo_coeff_b=mo_coeff_b)
671 6422 : IF (.NOT. ASSOCIATED(mo_coeff)) THEN
672 : CALL init_mo_set(mos_k(ic, ispin), &
673 : fm_pool=ao_mo_fm_pools(ispin)%pool, &
674 : name="kpoints_"//TRIM(ADJUSTL(cp_to_string(ikk)))// &
675 2666 : "%mo"//TRIM(ADJUSTL(cp_to_string(ispin))))
676 : END IF
677 : ! no sparse matrix representation of kpoint MO vectors
678 9640 : CPASSERT(.NOT. ASSOCIATED(mo_coeff_b))
679 : END DO
680 : END DO
681 : END DO
682 : END IF
683 :
684 19561 : CALL timestop(handle)
685 :
686 19561 : END SUBROUTINE qs_scf_ensure_mos
687 :
688 : ! **************************************************************************************************
689 : !> \brief sets flag for mixing/DIIS during scf
690 : !> \param scf_control ...
691 : !> \param scf_section ...
692 : !> \param scf_env ...
693 : !> \param dft_control ...
694 : ! **************************************************************************************************
695 19559 : SUBROUTINE qs_scf_ensure_mixing(scf_control, scf_section, scf_env, dft_control)
696 : TYPE(scf_control_type), POINTER :: scf_control
697 : TYPE(section_vals_type), POINTER :: scf_section
698 : TYPE(qs_scf_env_type), POINTER :: scf_env
699 : TYPE(dft_control_type), POINTER :: dft_control
700 :
701 : TYPE(section_vals_type), POINTER :: mixing_section
702 :
703 19559 : SELECT CASE (scf_control%mixing_method)
704 : CASE (no_mix)
705 0 : scf_env%mixing_method = no_mixing_nr
706 0 : scf_env%p_mix_alpha = 1.0_dp
707 : CASE (direct_p_mix, kerker_mix, pulay_mix, broy_mix, multisec_mix)
708 19559 : scf_env%mixing_method = scf_control%mixing_method
709 19559 : mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
710 19559 : IF (.NOT. ASSOCIATED(scf_env%mixing_store)) THEN
711 24964 : ALLOCATE (scf_env%mixing_store)
712 : CALL mixing_storage_create(scf_env%mixing_store, mixing_section, scf_env%mixing_method, &
713 6241 : dft_control%qs_control%cutoff)
714 : END IF
715 : CASE DEFAULT
716 19559 : CPABORT("Unknown mixing method")
717 : END SELECT
718 :
719 : ! Disable DIIS for OT and g-space density mixing methods
720 19559 : IF (scf_env%method == ot_method_nr) THEN
721 : ! No mixing is used with OT
722 5619 : scf_env%mixing_method = no_mixing_nr
723 5619 : scf_env%p_mix_alpha = 1.0_dp
724 5619 : scf_env%skip_diis = .TRUE.
725 : END IF
726 :
727 19559 : IF (scf_control%use_diag .AND. scf_env%mixing_method == no_mixing_nr) THEN
728 0 : CPABORT("Diagonalization procedures without mixing are not recommendable")
729 : END IF
730 :
731 19559 : IF (scf_env%mixing_method > direct_mixing_nr) THEN
732 252 : scf_env%skip_diis = .TRUE.
733 252 : scf_env%p_mix_alpha = scf_env%mixing_store%alpha
734 252 : IF (scf_env%mixing_store%beta == 0.0_dp) THEN
735 0 : CPABORT("Mixing employing the Kerker damping factor needs BETA /= 0.0")
736 : END IF
737 : END IF
738 :
739 19559 : IF (scf_env%mixing_method == direct_mixing_nr) THEN
740 13688 : scf_env%p_mix_alpha = scf_env%mixing_store%alpha
741 13688 : IF (scf_control%eps_diis < scf_control%eps_scf) THEN
742 42 : scf_env%skip_diis = .TRUE.
743 42 : CPWARN("the DIIS scheme is disabled, since EPS_DIIS < EPS_SCF")
744 : END IF
745 : END IF
746 :
747 19559 : END SUBROUTINE qs_scf_ensure_mixing
748 :
749 : ! **************************************************************************************************
750 : !> \brief sets flags for diagonalization and ensure that everything is
751 : !> allocated
752 : !> \param scf_env ...
753 : !> \param scf_section ...
754 : !> \param qs_env ...
755 : !> \param scf_control ...
756 : !> \param has_unit_metric ...
757 : ! **************************************************************************************************
758 19561 : SUBROUTINE qs_scf_ensure_diagonalization(scf_env, scf_section, qs_env, &
759 : scf_control, has_unit_metric)
760 : TYPE(qs_scf_env_type), POINTER :: scf_env
761 : TYPE(section_vals_type), POINTER :: scf_section
762 : TYPE(qs_environment_type), POINTER :: qs_env
763 : TYPE(scf_control_type), POINTER :: scf_control
764 : LOGICAL :: has_unit_metric
765 :
766 : INTEGER :: ispin, nao, nmo
767 : LOGICAL :: do_kpoints, need_coeff_b, not_se_or_tb
768 : TYPE(cp_fm_type), POINTER :: mo_coeff
769 : TYPE(dft_control_type), POINTER :: dft_control
770 19561 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
771 :
772 19561 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, dft_control=dft_control, mos=mos)
773 : not_se_or_tb = .NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb .OR. &
774 19561 : dft_control%qs_control%semi_empirical)
775 19561 : need_coeff_b = .FALSE.
776 19561 : scf_env%needs_ortho = .FALSE.
777 :
778 19561 : IF (dft_control%smeagol_control%smeagol_enabled .AND. &
779 : dft_control%smeagol_control%run_type == smeagol_runtype_emtransport) THEN
780 0 : scf_env%method = smeagol_method_nr
781 0 : scf_env%skip_diis = .TRUE.
782 0 : scf_control%use_diag = .FALSE.
783 :
784 0 : IF (.NOT. do_kpoints) THEN
785 0 : CPABORT("SMEAGOL requires kpoint calculations")
786 : END IF
787 0 : CPWARN_IF(scf_control%use_ot, "OT is irrelevant to NEGF method")
788 : END IF
789 :
790 19561 : IF (scf_control%use_diag) THEN
791 : ! sanity check whether combinations are allowed
792 13942 : IF (dft_control%restricted) &
793 0 : CPABORT("OT only for restricted (ROKS)")
794 13974 : SELECT CASE (scf_control%diagonalization%method)
795 : CASE (diag_ot, diag_block_krylov, diag_block_davidson)
796 32 : IF (.NOT. not_se_or_tb) &
797 13942 : CPABORT("TB and SE not possible with OT diagonalization")
798 : END SELECT
799 27842 : SELECT CASE (scf_control%diagonalization%method)
800 : ! Diagonalization: additional check whether we are in an orthonormal basis
801 : CASE (diag_standard)
802 13900 : scf_env%method = general_diag_method_nr
803 13900 : scf_env%needs_ortho = (.NOT. has_unit_metric) .AND. (.NOT. do_kpoints)
804 13900 : IF (has_unit_metric) THEN
805 2656 : scf_env%method = special_diag_method_nr
806 : END IF
807 : ! OT Diagonalization: not possible with ROKS
808 : CASE (diag_ot)
809 8 : IF (dft_control%roks) &
810 0 : CPABORT("ROKS with OT diagonalization not possible")
811 8 : IF (do_kpoints) &
812 0 : CPABORT("OT diagonalization not possible with kpoint calculations")
813 8 : scf_env%method = ot_diag_method_nr
814 8 : need_coeff_b = .TRUE.
815 : ! Block Krylov diagonlization: not possible with ROKS,
816 : ! allocation of additional matrices is needed
817 : CASE (diag_block_krylov)
818 8 : IF (dft_control%roks) &
819 0 : CPABORT("ROKS with block PF diagonalization not possible")
820 8 : IF (do_kpoints) &
821 0 : CPABORT("Block Krylov diagonalization not possible with kpoint calculations")
822 8 : scf_env%method = block_krylov_diag_method_nr
823 8 : scf_env%needs_ortho = .TRUE.
824 8 : IF (.NOT. ASSOCIATED(scf_env%krylov_space)) &
825 4 : CALL krylov_space_create(scf_env%krylov_space, scf_section)
826 8 : CALL krylov_space_allocate(scf_env%krylov_space, scf_control, mos)
827 : ! Block davidson diagonlization: allocation of additional matrices is needed
828 : CASE (diag_block_davidson)
829 16 : IF (do_kpoints) &
830 0 : CPABORT("Block Davidson diagonalization not possible with kpoint calculations")
831 16 : scf_env%method = block_davidson_diag_method_nr
832 16 : IF (.NOT. ASSOCIATED(scf_env%block_davidson_env)) &
833 : CALL block_davidson_env_create(scf_env%block_davidson_env, dft_control%nspins, &
834 12 : scf_section)
835 34 : DO ispin = 1, dft_control%nspins
836 18 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
837 34 : CALL block_davidson_allocate(scf_env%block_davidson_env(ispin), mo_coeff, nao, nmo)
838 : END DO
839 10 : need_coeff_b = .TRUE.
840 : ! Filter matrix diagonalisation method
841 : CASE (diag_filter_matrix)
842 10 : scf_env%method = filter_matrix_diag_method_nr
843 10 : IF (.NOT. fb_env_has_data(scf_env%filter_matrix_env)) THEN
844 10 : CALL fb_env_create(scf_env%filter_matrix_env)
845 : END IF
846 10 : CALL fb_env_read_input(scf_env%filter_matrix_env, scf_section)
847 10 : CALL fb_env_build_rcut_auto(scf_env%filter_matrix_env, qs_env)
848 10 : CALL fb_env_write_info(scf_env%filter_matrix_env, qs_env, scf_section)
849 10 : CALL fb_distribution_build(scf_env%filter_matrix_env, qs_env, scf_section)
850 10 : CALL fb_env_build_atomic_halos(scf_env%filter_matrix_env, qs_env, scf_section)
851 : CASE DEFAULT
852 13942 : CPABORT("Unknown diagonalization method")
853 : END SELECT
854 : ! Check if subspace diagonlization is requested: allocation of additional matrices is needed
855 13942 : IF (scf_control%do_diag_sub) THEN
856 2 : scf_env%needs_ortho = .TRUE.
857 2 : IF (.NOT. ASSOCIATED(scf_env%subspace_env)) &
858 : CALL diag_subspace_env_create(scf_env%subspace_env, scf_section, &
859 2 : dft_control%qs_control%cutoff)
860 2 : CALL diag_subspace_allocate(scf_env%subspace_env, qs_env, mos)
861 2 : IF (do_kpoints) &
862 0 : CPABORT("No subspace diagonlization with kpoint calculation")
863 : END IF
864 : ! OT: check if OT is used instead of diagonlization. Not possible with added MOS at the moment
865 5619 : ELSEIF (scf_control%use_ot) THEN
866 5619 : scf_env%method = ot_method_nr
867 5619 : need_coeff_b = .TRUE.
868 16857 : IF (SUM(ABS(scf_control%added_mos)) > 0) &
869 0 : CPABORT("OT with ADDED_MOS/=0 not implemented")
870 5619 : IF (dft_control%restricted .AND. dft_control%nspins .NE. 2) &
871 0 : CPABORT("nspin must be 2 for restricted (ROKS)")
872 5619 : IF (do_kpoints) &
873 0 : CPABORT("OT not possible with kpoint calculations")
874 0 : ELSEIF (scf_env%method /= smeagol_method_nr) THEN
875 0 : CPABORT("OT or DIAGONALIZATION have to be set")
876 : END IF
877 41638 : DO ispin = 1, dft_control%nspins
878 41638 : mos(ispin)%use_mo_coeff_b = need_coeff_b
879 : END DO
880 :
881 19561 : END SUBROUTINE qs_scf_ensure_diagonalization
882 :
883 : ! **************************************************************************************************
884 : !> \brief performs those initialisations that need to be done only once
885 : !> (e.g. that only depend on the atomic positions)
886 : !> this will be called in scf
887 : !> \param scf_env ...
888 : !> \param qs_env ...
889 : !> \param scf_section ...
890 : !> \param scf_control ...
891 : !> \par History
892 : !> 03.2006 created [Joost VandeVondele]
893 : ! **************************************************************************************************
894 19561 : SUBROUTINE init_scf_run(scf_env, qs_env, scf_section, scf_control)
895 :
896 : TYPE(qs_scf_env_type), POINTER :: scf_env
897 : TYPE(qs_environment_type), POINTER :: qs_env
898 : TYPE(section_vals_type), POINTER :: scf_section
899 : TYPE(scf_control_type), POINTER :: scf_control
900 :
901 : CHARACTER(LEN=*), PARAMETER :: routineN = 'init_scf_run'
902 :
903 : INTEGER :: after, handle, homo, ii, ikind, ispin, &
904 : iw, nao, ndep, needed_evals, nmo, &
905 : output_unit
906 : LOGICAL :: dft_plus_u_atom, do_kpoints, &
907 : init_u_ramping_each_scf, omit_headers, &
908 : s_minus_half_available
909 : REAL(KIND=dp) :: u_ramping
910 19561 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: evals
911 19561 : REAL(KIND=dp), DIMENSION(:), POINTER :: eigenvalues
912 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
913 : TYPE(cp_fm_type) :: evecs
914 : TYPE(cp_fm_type), POINTER :: mo_coeff
915 : TYPE(cp_logger_type), POINTER :: logger
916 19561 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
917 : TYPE(dft_control_type), POINTER :: dft_control
918 19561 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
919 : TYPE(mp_para_env_type), POINTER :: para_env
920 19561 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
921 : TYPE(qs_kind_type), POINTER :: qs_kind
922 : TYPE(qs_rho_type), POINTER :: rho
923 : TYPE(xas_environment_type), POINTER :: xas_env
924 :
925 19561 : CALL timeset(routineN, handle)
926 :
927 19561 : NULLIFY (qs_kind_set, matrix_s, dft_control, mos, qs_kind, rho, xas_env, mo_coeff)
928 :
929 19561 : logger => cp_get_default_logger()
930 :
931 19561 : CPASSERT(ASSOCIATED(scf_env))
932 19561 : CPASSERT(ASSOCIATED(qs_env))
933 19561 : NULLIFY (para_env)
934 :
935 19561 : s_minus_half_available = .FALSE.
936 : CALL get_qs_env(qs_env, &
937 : dft_control=dft_control, &
938 : qs_kind_set=qs_kind_set, &
939 : mos=mos, &
940 : rho=rho, &
941 : nelectron_total=scf_env%nelectron, &
942 : do_kpoints=do_kpoints, &
943 : para_env=para_env, &
944 19561 : xas_env=xas_env)
945 :
946 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
947 19561 : extension=".scfLog")
948 19561 : CALL qs_scf_initial_info(output_unit, mos, dft_control)
949 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
950 19561 : "PRINT%PROGRAM_RUN_INFO")
951 :
952 : ! calc ortho matrix
953 19561 : ndep = 0
954 19561 : IF (scf_env%needs_ortho) THEN
955 10336 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
956 10336 : CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, scf_env%ortho)
957 10336 : IF (scf_env%cholesky_method > cholesky_off) THEN
958 10298 : CALL cp_fm_cholesky_decompose(scf_env%ortho)
959 10298 : IF (scf_env%cholesky_method == cholesky_dbcsr) THEN
960 58 : CALL cp_fm_triangular_invert(scf_env%ortho)
961 58 : CALL cp_fm_set_all(scf_env%scf_work2, 0.0_dp)
962 58 : CALL cp_fm_to_fm_triangular(scf_env%ortho, scf_env%scf_work2, "U")
963 58 : CALL copy_fm_to_dbcsr(scf_env%scf_work2, scf_env%ortho_dbcsr)
964 10240 : ELSE IF (scf_env%cholesky_method == cholesky_inverse) THEN
965 34 : CALL cp_fm_to_fm(scf_env%ortho, scf_env%ortho_m1)
966 34 : CALL cp_fm_triangular_invert(scf_env%ortho_m1)
967 : END IF
968 : ELSE
969 38 : CALL cp_fm_get_info(scf_env%ortho, ncol_global=nao)
970 114 : ALLOCATE (evals(nao))
971 1694 : evals = 0
972 :
973 38 : CALL cp_fm_create(evecs, scf_env%ortho%matrix_struct)
974 :
975 : ! Perform an EVD
976 38 : CALL choose_eigv_solver(scf_env%ortho, evecs, evals)
977 :
978 : ! Determine the number of neglectable eigenvalues assuming that the eigenvalues are in ascending order
979 : ! (Required by Lapack)
980 : ndep = 0
981 84 : DO ii = 1, nao
982 84 : IF (evals(ii) > scf_control%eps_eigval) THEN
983 38 : ndep = ii - 1
984 38 : EXIT
985 : END IF
986 : END DO
987 38 : needed_evals = nao - ndep
988 :
989 : ! Set the eigenvalue of the eigenvectors belonging to the linear subspace to zero
990 84 : evals(1:ndep) = 0.0_dp
991 : ! Determine the eigenvalues of the inverse square root
992 1648 : evals(ndep + 1:nao) = 1.0_dp/SQRT(evals(ndep + 1:nao))
993 :
994 : ! Create reduced matrices
995 38 : NULLIFY (fm_struct)
996 : CALL cp_fm_struct_create(fm_struct, template_fmstruct=scf_env%ortho%matrix_struct, &
997 38 : nrow_global=nao, ncol_global=needed_evals)
998 :
999 38 : ALLOCATE (scf_env%ortho_red, scf_env%scf_work2_red)
1000 38 : CALL cp_fm_create(scf_env%ortho_red, fm_struct)
1001 38 : CALL cp_fm_create(scf_env%scf_work2_red, fm_struct)
1002 38 : CALL cp_fm_struct_release(fm_struct)
1003 :
1004 38 : IF (scf_control%level_shift /= 0.0_dp) THEN
1005 : CALL cp_fm_struct_create(fm_struct, template_fmstruct=scf_env%ortho%matrix_struct, &
1006 6 : nrow_global=needed_evals, ncol_global=nao)
1007 :
1008 6 : ALLOCATE (scf_env%ortho_m1_red)
1009 6 : CALL cp_fm_create(scf_env%ortho_m1_red, fm_struct)
1010 6 : CALL cp_fm_struct_release(fm_struct)
1011 : END IF
1012 :
1013 164 : ALLOCATE (scf_env%scf_work1_red(SIZE(scf_env%scf_work1)))
1014 88 : DO ispin = 1, SIZE(scf_env%scf_work1)
1015 : CALL cp_fm_struct_create(fm_struct, template_fmstruct=scf_env%ortho%matrix_struct, &
1016 50 : nrow_global=needed_evals, ncol_global=needed_evals)
1017 50 : CALL cp_fm_create(scf_env%scf_work1_red(ispin), fm_struct)
1018 88 : CALL cp_fm_struct_release(fm_struct)
1019 : END DO
1020 :
1021 : ! Scale the eigenvalues and copy them to
1022 38 : CALL cp_fm_to_fm(evecs, scf_env%ortho_red, needed_evals, ndep + 1, 1)
1023 :
1024 38 : IF (scf_control%level_shift /= 0.0_dp) THEN
1025 6 : CALL cp_fm_transpose(scf_env%ortho_red, scf_env%ortho_m1_red)
1026 : END IF
1027 :
1028 38 : CALL cp_fm_column_scale(scf_env%ortho_red, evals(ndep + 1:))
1029 :
1030 : ! Copy the linear dependent columns to the mo sets and set their orbital energies
1031 : ! to a very large value to reduce the probability of occupying them
1032 88 : DO ispin = 1, SIZE(mos)
1033 50 : CALL get_mo_set(mos(ispin), nmo=nmo, mo_coeff=mo_coeff, homo=homo, eigenvalues=eigenvalues)
1034 50 : IF (needed_evals < nmo) THEN
1035 2 : IF (needed_evals < homo) THEN
1036 : CALL cp_abort(__LOCATION__, &
1037 : "The numerical rank of the overlap matrix is lower than the "// &
1038 : "number of orbitals to be occupied! Check the geometry or increase "// &
1039 0 : "EPS_DEFAULT or EPS_PGF_ORB!")
1040 : END IF
1041 : CALL cp_warn(__LOCATION__, &
1042 : "The numerical rank of the overlap matrix is lower than the number of requested MOs! "// &
1043 : "Reduce the number of MOs to the number of available MOs. If necessary, request a lower number of "// &
1044 2 : "MOs or increase EPS_DEFAULT or EPS_PGF_ORB.")
1045 2 : CALL set_mo_set(mos(ispin), nmo=needed_evals)
1046 : END IF
1047 : ! Copy the last columns to mo_coeff if the container is large enough
1048 50 : CALL cp_fm_to_fm(evecs, mo_coeff, MIN(ndep, MAX(0, nmo - needed_evals)), 1, needed_evals + 1)
1049 : ! Set the corresponding eigenvalues to a large value
1050 : ! This prevents their occupation but still keeps the information on them
1051 148 : eigenvalues(needed_evals + 1:MIN(nao, nmo)) = 1.0_dp/scf_control%eps_eigval
1052 : END DO
1053 :
1054 : ! Obtain ortho from (P)DGEMM, skip the linear dependent columns
1055 : CALL parallel_gemm("N", "T", nao, nao, needed_evals, 1.0_dp, scf_env%ortho_red, evecs, &
1056 38 : 0.0_dp, scf_env%ortho, b_first_col=ndep + 1)
1057 :
1058 38 : IF (scf_control%level_shift /= 0.0_dp) THEN
1059 : ! We need SQRT(evals) of the eigenvalues of H, so 1/SQRT(evals) of ortho_red
1060 168 : evals(ndep + 1:nao) = 1.0_dp/evals(ndep + 1:nao)
1061 6 : CALL cp_fm_row_scale(scf_env%ortho_m1_red, evals(ndep + 1:))
1062 :
1063 : CALL parallel_gemm("T", "T", nao, nao, needed_evals, 1.0_dp, scf_env%ortho_m1_red, evecs, &
1064 6 : 0.0_dp, scf_env%ortho_m1, b_first_col=ndep + 1)
1065 : END IF
1066 :
1067 38 : CALL cp_fm_release(evecs)
1068 :
1069 114 : s_minus_half_available = .TRUE.
1070 : END IF
1071 :
1072 10336 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
1073 : qs_env%input, "DFT%PRINT%AO_MATRICES/ORTHO"), cp_p_file)) THEN
1074 : iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/ORTHO", &
1075 4 : extension=".Log")
1076 4 : CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
1077 4 : CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
1078 4 : after = MIN(MAX(after, 1), 16)
1079 : CALL write_fm_with_basis_info(scf_env%ortho, 4, after, qs_env, &
1080 4 : para_env, output_unit=iw, omit_headers=omit_headers)
1081 : CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
1082 4 : "DFT%PRINT%AO_MATRICES/ORTHO")
1083 : END IF
1084 : END IF
1085 :
1086 19561 : CALL get_mo_set(mo_set=mos(1), nao=nao)
1087 :
1088 : ! DFT+U methods based on Lowdin charges need S^(1/2)
1089 19561 : IF (dft_control%dft_plus_u) THEN
1090 80 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
1091 80 : IF (dft_control%plus_u_method_id == plus_u_lowdin) THEN
1092 8 : IF (s_minus_half_available) THEN
1093 : CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, scf_env%ortho, scf_env%s_half, &
1094 0 : nao)
1095 : ELSE
1096 8 : CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, scf_env%s_half)
1097 : CALL cp_fm_power(scf_env%s_half, scf_env%scf_work2, 0.5_dp, &
1098 8 : scf_control%eps_eigval, ndep)
1099 : END IF
1100 : END IF
1101 240 : DO ikind = 1, SIZE(qs_kind_set)
1102 160 : qs_kind => qs_kind_set(ikind)
1103 : CALL get_qs_kind(qs_kind=qs_kind, &
1104 : dft_plus_u_atom=dft_plus_u_atom, &
1105 : u_ramping=u_ramping, &
1106 160 : init_u_ramping_each_scf=init_u_ramping_each_scf)
1107 240 : IF (dft_plus_u_atom .AND. (u_ramping /= 0.0_dp)) THEN
1108 24 : IF (init_u_ramping_each_scf) THEN
1109 12 : CALL set_qs_kind(qs_kind=qs_kind, u_minus_j=0.0_dp)
1110 : END IF
1111 : END IF
1112 : END DO
1113 : END IF
1114 :
1115 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1116 19561 : extension=".scfLog")
1117 19561 : IF (output_unit > 0) THEN
1118 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
1119 9963 : "Number of independent orbital functions:", nao - ndep
1120 : END IF
1121 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1122 19561 : "PRINT%PROGRAM_RUN_INFO")
1123 :
1124 : ! extrapolate outer loop variables
1125 19561 : IF (scf_control%outer_scf%have_scf) THEN
1126 3855 : CALL outer_loop_extrapolate(qs_env)
1127 : END IF
1128 :
1129 : ! initializes rho and the mos
1130 19561 : IF (ASSOCIATED(qs_env%xas_env)) THEN
1131 : ! if just optimized wfn, e.g. ground state
1132 : ! changes come from a perturbation, e.g., the occupation numbers
1133 : ! it could be generalized for other cases, at the moment used only for core level spectroscopy
1134 : ! initialize the density with the localized mos
1135 82 : CALL xas_initialize_rho(qs_env, scf_env, scf_control)
1136 : ELSE
1137 : CALL scf_env_initial_rho_setup(scf_env, qs_env=qs_env, &
1138 19479 : scf_section=scf_section, scf_control=scf_control)
1139 : END IF
1140 :
1141 : ! Frozen density approximation
1142 19561 : IF (ASSOCIATED(qs_env%wf_history)) THEN
1143 19561 : IF (qs_env%wf_history%interpolation_method_nr == wfi_frozen_method_nr) THEN
1144 12 : IF (.NOT. ASSOCIATED(qs_env%wf_history%past_states(1)%snapshot)) THEN
1145 4 : CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
1146 4 : ALLOCATE (qs_env%wf_history%past_states(1)%snapshot%rho_frozen)
1147 4 : CALL qs_rho_create(qs_env%wf_history%past_states(1)%snapshot%rho_frozen)
1148 : CALL duplicate_rho_type(rho_input=rho, &
1149 : rho_output=qs_env%wf_history%past_states(1)%snapshot%rho_frozen, &
1150 4 : qs_env=qs_env)
1151 : END IF
1152 : END IF
1153 : END IF
1154 :
1155 : !image charge method, calculate image_matrix if required
1156 19561 : IF (qs_env%qmmm) THEN
1157 3802 : IF (qs_env%qmmm .AND. qs_env%qmmm_env_qm%image_charge) THEN
1158 : CALL conditional_calc_image_matrix(qs_env=qs_env, &
1159 20 : qmmm_env=qs_env%qmmm_env_qm)
1160 : END IF
1161 : END IF
1162 :
1163 19561 : CALL timestop(handle)
1164 :
1165 39122 : END SUBROUTINE init_scf_run
1166 :
1167 : ! **************************************************************************************************
1168 : !> \brief Initializes rho and the mos, so that an scf cycle can start
1169 : !> \param scf_env the scf env in which to do the scf
1170 : !> \param qs_env the qs env the scf_env lives in
1171 : !> \param scf_section ...
1172 : !> \param scf_control ...
1173 : !> \par History
1174 : !> 02.2003 created [fawzi]
1175 : !> \author fawzi
1176 : ! **************************************************************************************************
1177 19479 : SUBROUTINE scf_env_initial_rho_setup(scf_env, qs_env, scf_section, scf_control)
1178 : TYPE(qs_scf_env_type), POINTER :: scf_env
1179 : TYPE(qs_environment_type), POINTER :: qs_env
1180 : TYPE(section_vals_type), POINTER :: scf_section
1181 : TYPE(scf_control_type), POINTER :: scf_control
1182 :
1183 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_initial_rho_setup'
1184 :
1185 : INTEGER :: extrapolation_method_nr, handle, ispin, &
1186 : nmo, output_unit
1187 : LOGICAL :: do_harris, orthogonal_wf
1188 : TYPE(cp_fm_type), POINTER :: mo_coeff
1189 : TYPE(cp_logger_type), POINTER :: logger
1190 : TYPE(dft_control_type), POINTER :: dft_control
1191 : TYPE(harris_type), POINTER :: harris_env
1192 19479 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1193 : TYPE(mp_para_env_type), POINTER :: para_env
1194 : TYPE(qs_rho_type), POINTER :: rho
1195 19479 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
1196 :
1197 19479 : CALL timeset(routineN, handle)
1198 19479 : NULLIFY (mo_coeff, rho, dft_control, para_env, mos)
1199 19479 : logger => cp_get_default_logger()
1200 19479 : CPASSERT(ASSOCIATED(scf_env))
1201 19479 : CPASSERT(ASSOCIATED(qs_env))
1202 :
1203 : CALL get_qs_env(qs_env, &
1204 : rho=rho, &
1205 : mos=mos, &
1206 : dft_control=dft_control, &
1207 19479 : para_env=para_env)
1208 :
1209 19479 : do_harris = qs_env%harris_method
1210 :
1211 19479 : extrapolation_method_nr = wfi_use_guess_method_nr
1212 19479 : IF (ASSOCIATED(qs_env%wf_history)) THEN
1213 : CALL wfi_extrapolate(qs_env%wf_history, &
1214 : qs_env=qs_env, dt=1.0_dp, &
1215 : extrapolation_method_nr=extrapolation_method_nr, &
1216 19479 : orthogonal_wf=orthogonal_wf)
1217 : ! wfi_use_guess_method_nr the wavefunctions are not yet initialized
1218 : IF ((.NOT. orthogonal_wf) .AND. &
1219 19479 : (scf_env%method == ot_method_nr) .AND. &
1220 : (.NOT. (extrapolation_method_nr == wfi_use_guess_method_nr))) THEN
1221 0 : DO ispin = 1, SIZE(mos)
1222 0 : CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1223 0 : CALL reorthogonalize_vectors(qs_env, v_matrix=mo_coeff, n_col=nmo)
1224 0 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
1225 0 : scf_control%smear%do_smear = .FALSE.
1226 : CALL set_mo_occupation(mo_set=mos(ispin), &
1227 0 : smear=scf_control%smear, probe=dft_control%probe)
1228 : ELSE
1229 : CALL set_mo_occupation(mo_set=mos(ispin), &
1230 0 : smear=scf_control%smear)
1231 : END IF
1232 : END DO
1233 : END IF
1234 : END IF
1235 :
1236 19479 : IF (.NOT. do_harris) THEN
1237 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1238 19463 : extension=".scfLog")
1239 19463 : IF (output_unit > 0) THEN
1240 : WRITE (UNIT=output_unit, FMT="(/,T2,A,I0)") &
1241 : "Extrapolation method: "// &
1242 9914 : TRIM(wfi_get_method_label(extrapolation_method_nr))
1243 9914 : IF (extrapolation_method_nr == wfi_ps_method_nr) THEN
1244 : WRITE (UNIT=output_unit, FMT="(T2,A,I0,A)") &
1245 188 : "Extrapolation order: ", &
1246 376 : MAX((MIN(qs_env%wf_history%memory_depth, qs_env%wf_history%snapshot_count) - 1), 0)
1247 : END IF
1248 : END IF
1249 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1250 19463 : "PRINT%PROGRAM_RUN_INFO")
1251 : END IF
1252 :
1253 : IF (do_harris) THEN
1254 16 : CALL get_qs_env(qs_env, harris_env=harris_env)
1255 16 : CALL harris_density_update(qs_env, harris_env)
1256 16 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1257 16 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1258 19463 : ELSE IF (extrapolation_method_nr == wfi_use_guess_method_nr) THEN
1259 6785 : CALL calculate_first_density_matrix(scf_env=scf_env, qs_env=qs_env)
1260 6785 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1261 6785 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1262 : END IF
1263 :
1264 : ! Some preparation for the mixing
1265 19479 : IF (scf_env%mixing_method > 1) THEN
1266 246 : IF (dft_control%qs_control%gapw) THEN
1267 40 : CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
1268 : CALL mixing_init(scf_env%mixing_method, rho, scf_env%mixing_store, &
1269 40 : para_env, rho_atom=rho_atom)
1270 206 : ELSEIF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
1271 36 : CALL charge_mixing_init(scf_env%mixing_store)
1272 170 : ELSEIF (dft_control%qs_control%semi_empirical) THEN
1273 0 : CPABORT('SE Code not possible')
1274 : ELSE
1275 : CALL mixing_init(scf_env%mixing_method, rho, scf_env%mixing_store, &
1276 170 : para_env)
1277 : END IF
1278 : END IF
1279 :
1280 41392 : DO ispin = 1, SIZE(mos) !fm->dbcsr
1281 41392 : IF (mos(ispin)%use_mo_coeff_b) THEN
1282 : CALL copy_fm_to_dbcsr(mos(ispin)%mo_coeff, &
1283 6609 : mos(ispin)%mo_coeff_b) !fm->dbcsr
1284 : END IF
1285 : END DO !fm->dbcsr
1286 :
1287 19479 : CALL timestop(handle)
1288 :
1289 19479 : END SUBROUTINE scf_env_initial_rho_setup
1290 :
1291 : END MODULE qs_scf_initialization
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