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 cp_control_types, ONLY: dft_control_type
13 : USE cp_dbcsr_api, ONLY: dbcsr_create,&
14 : dbcsr_init_p,&
15 : dbcsr_p_type,&
16 : dbcsr_type,&
17 : dbcsr_type_no_symmetry
18 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
19 : copy_fm_to_dbcsr,&
20 : cp_dbcsr_m_by_n_from_row_template,&
21 : cp_dbcsr_sm_fm_multiply
22 : USE cp_dbcsr_output, ONLY: write_fm_with_basis_info
23 : USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
24 : cp_fm_row_scale,&
25 : cp_fm_transpose,&
26 : cp_fm_triangular_invert
27 : USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
28 : USE cp_fm_diag, ONLY: choose_eigv_solver,&
29 : cp_fm_power
30 : USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
31 : fm_pool_get_el_struct
32 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
33 : cp_fm_struct_get,&
34 : cp_fm_struct_release,&
35 : cp_fm_struct_type
36 : USE cp_fm_types, ONLY: cp_fm_create,&
37 : cp_fm_get_info,&
38 : cp_fm_release,&
39 : cp_fm_set_all,&
40 : cp_fm_to_fm,&
41 : cp_fm_to_fm_triangular,&
42 : cp_fm_type
43 : USE cp_log_handling, ONLY: cp_get_default_logger,&
44 : cp_logger_type,&
45 : cp_to_string
46 : USE cp_output_handling, ONLY: cp_p_file,&
47 : cp_print_key_finished_output,&
48 : cp_print_key_should_output,&
49 : cp_print_key_unit_nr
50 : USE input_constants, ONLY: &
51 : broy_mix, cholesky_dbcsr, cholesky_inverse, cholesky_off, diag_block_davidson, &
52 : diag_block_krylov, diag_filter_matrix, diag_ot, diag_standard, direct_p_mix, kerker_mix, &
53 : multisec_mix, no_mix, ot2cdft, outer_scf_none, plus_u_lowdin, pulay_mix, &
54 : smeagol_runtype_emtransport, wfi_frozen_method_nr, wfi_ps_method_nr, &
55 : wfi_use_guess_method_nr
56 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
57 : section_vals_type,&
58 : section_vals_val_get
59 : USE kinds, ONLY: dp
60 : USE kpoint_types, ONLY: kpoint_type
61 : USE message_passing, ONLY: mp_para_env_type
62 : USE parallel_gemm_api, ONLY: parallel_gemm
63 : USE pw_types, ONLY: pw_c1d_gs_type
64 : USE qmmm_image_charge, ONLY: conditional_calc_image_matrix
65 : USE qs_block_davidson_types, ONLY: block_davidson_allocate,&
66 : block_davidson_env_create
67 : USE qs_cdft_opt_types, ONLY: cdft_opt_type_copy
68 : USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
69 : mixing_storage_create,&
70 : mixing_storage_release,&
71 : no_mixing_nr
72 : USE qs_environment_types, ONLY: get_qs_env,&
73 : qs_environment_type,&
74 : set_qs_env
75 : USE qs_fb_distribution_methods, ONLY: fb_distribution_build
76 : USE qs_fb_env_methods, ONLY: fb_env_build_atomic_halos,&
77 : fb_env_build_rcut_auto,&
78 : fb_env_read_input,&
79 : fb_env_write_info
80 : USE qs_fb_env_types, ONLY: fb_env_create,&
81 : fb_env_has_data
82 : USE qs_harris_types, ONLY: harris_type
83 : USE qs_harris_utils, ONLY: harris_density_update
84 : USE qs_initial_guess, ONLY: calculate_first_density_matrix
85 : USE qs_kind_types, ONLY: get_qs_kind,&
86 : qs_kind_type,&
87 : set_qs_kind
88 : USE qs_ks_types, ONLY: qs_ks_did_change
89 : USE qs_matrix_pools, ONLY: mpools_get
90 : USE qs_mixing_utils, ONLY: charge_mixing_init,&
91 : mixing_allocate,&
92 : mixing_init
93 : USE qs_mo_occupation, ONLY: set_mo_occupation
94 : USE qs_mo_types, ONLY: get_mo_set,&
95 : init_mo_set,&
96 : mo_set_type,&
97 : set_mo_set
98 : USE qs_outer_scf, ONLY: outer_loop_extrapolate,&
99 : outer_loop_switch,&
100 : outer_loop_variables_count
101 : USE qs_rho_atom_types, ONLY: rho_atom_type
102 : USE qs_rho_methods, ONLY: duplicate_rho_type,&
103 : qs_rho_update_rho
104 : USE qs_rho_types, ONLY: qs_rho_create,&
105 : qs_rho_get,&
106 : qs_rho_type
107 : USE qs_scf_diagonalization, ONLY: diag_subspace_allocate
108 : USE qs_scf_lanczos, ONLY: krylov_space_allocate
109 : USE qs_scf_output, ONLY: qs_scf_initial_info
110 : USE qs_scf_types, ONLY: &
111 : block_davidson_diag_method_nr, block_krylov_diag_method_nr, diag_subspace_env_create, &
112 : filter_matrix_diag_method_nr, general_diag_method_nr, krylov_space_create, &
113 : ot_diag_method_nr, ot_method_nr, qs_scf_env_type, scf_env_create, smeagol_method_nr, &
114 : special_diag_method_nr
115 : USE qs_wf_history_methods, ONLY: reorthogonalize_vectors,&
116 : wfi_extrapolate,&
117 : wfi_get_method_label,&
118 : wfi_update
119 : USE scf_control_types, ONLY: scf_control_type
120 : USE xas_env_types, ONLY: xas_environment_type
121 : USE xas_restart, ONLY: xas_initialize_rho
122 : #include "./base/base_uses.f90"
123 :
124 : IMPLICIT NONE
125 :
126 : PRIVATE
127 :
128 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_initialization'
129 :
130 : PUBLIC:: qs_scf_env_initialize, qs_scf_env_init_basic
131 :
132 : CONTAINS
133 :
134 : ! **************************************************************************************************
135 : !> \brief initializes input parameters if needed or restores values from
136 : !> previous runs to fill scf_env with the values required for scf
137 : !> \param qs_env the qs_environment where to perform the scf procedure
138 : !> \param scf_env ...
139 : !> \param scf_control ...
140 : !> \param scf_section ...
141 : ! **************************************************************************************************
142 19461 : SUBROUTINE qs_scf_env_initialize(qs_env, scf_env, scf_control, scf_section)
143 : TYPE(qs_environment_type), POINTER :: qs_env
144 : TYPE(qs_scf_env_type), POINTER :: scf_env
145 : TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
146 : TYPE(section_vals_type), OPTIONAL, POINTER :: scf_section
147 :
148 : TYPE(dft_control_type), POINTER :: dft_control
149 : TYPE(scf_control_type), POINTER :: my_scf_control
150 : TYPE(section_vals_type), POINTER :: dft_section, input, my_scf_section
151 :
152 19461 : CALL get_qs_env(qs_env, input=input, dft_control=dft_control)
153 :
154 19461 : IF (PRESENT(scf_control)) THEN
155 82 : my_scf_control => scf_control
156 : ELSE
157 19379 : CALL get_qs_env(qs_env, scf_control=my_scf_control)
158 : END IF
159 :
160 19461 : dft_section => section_vals_get_subs_vals(input, "DFT")
161 19461 : IF (PRESENT(scf_section)) THEN
162 82 : my_scf_section => scf_section
163 : ELSE
164 19379 : my_scf_section => section_vals_get_subs_vals(dft_section, "SCF")
165 : END IF
166 :
167 19461 : CALL qs_scf_ensure_scf_env(qs_env, scf_env)
168 :
169 19461 : CALL section_vals_val_get(my_scf_section, "CHOLESKY", i_val=scf_env%cholesky_method)
170 :
171 19461 : CALL qs_scf_ensure_mos(qs_env)
172 :
173 : ! set flags for diagonalization
174 : CALL qs_scf_ensure_diagonalization(scf_env, my_scf_section, qs_env, &
175 19461 : my_scf_control, qs_env%has_unit_metric)
176 : ! set parameters for mixing/DIIS during scf
177 19461 : CALL qs_scf_ensure_mixing(my_scf_control, my_scf_section, scf_env, dft_control)
178 :
179 19461 : CALL qs_scf_ensure_work_matrices(qs_env, scf_env)
180 :
181 19461 : CALL qs_scf_ensure_mixing_store(qs_env, scf_env)
182 :
183 : ! Initialize outer loop variables: handle CDFT and regular outer loop separately
184 19461 : IF (dft_control%qs_control%cdft) THEN
185 : CALL qs_scf_ensure_cdft_loop_vars(qs_env, scf_env, dft_control, &
186 326 : scf_control=my_scf_control)
187 : ELSE
188 19135 : CALL qs_scf_ensure_outer_loop_vars(scf_env, my_scf_control)
189 : END IF
190 :
191 19461 : CALL init_scf_run(scf_env, qs_env, my_scf_section, my_scf_control)
192 :
193 19461 : END SUBROUTINE qs_scf_env_initialize
194 :
195 : ! **************************************************************************************************
196 : !> \brief initializes input parameters if needed for non-scf calclulations using diagonalization
197 : !> \param qs_env the qs_environment where to perform the scf procedure
198 : !> \param scf_env ...
199 : ! **************************************************************************************************
200 2 : SUBROUTINE qs_scf_env_init_basic(qs_env, scf_env)
201 : TYPE(qs_environment_type), POINTER :: qs_env
202 : TYPE(qs_scf_env_type), POINTER :: scf_env
203 :
204 : TYPE(dft_control_type), POINTER :: dft_control
205 : TYPE(scf_control_type), POINTER :: scf_control
206 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
207 :
208 2 : CALL get_qs_env(qs_env, input=input, dft_control=dft_control)
209 :
210 2 : CALL get_qs_env(qs_env, scf_control=scf_control)
211 2 : dft_section => section_vals_get_subs_vals(input, "DFT")
212 2 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
213 :
214 2 : CALL qs_scf_ensure_scf_env(qs_env, scf_env)
215 :
216 2 : CALL section_vals_val_get(scf_section, "CHOLESKY", i_val=scf_env%cholesky_method)
217 2 : scf_control%use_diag = .TRUE.
218 2 : scf_control%diagonalization%method = diag_standard
219 :
220 2 : CALL qs_scf_ensure_mos(qs_env)
221 :
222 : ! set flags for diagonalization
223 : CALL qs_scf_ensure_diagonalization(scf_env, scf_section, qs_env, &
224 2 : scf_control, qs_env%has_unit_metric)
225 2 : CALL qs_scf_ensure_work_matrices(qs_env, scf_env)
226 :
227 2 : CALL init_scf_run(scf_env, qs_env, scf_section, scf_control)
228 :
229 2 : END SUBROUTINE qs_scf_env_init_basic
230 :
231 : ! **************************************************************************************************
232 : !> \brief makes sure scf_env is allocated (might already be from before)
233 : !> in case it is present the g-space mixing storage is reset
234 : !> \param qs_env ...
235 : !> \param scf_env ...
236 : ! **************************************************************************************************
237 19463 : SUBROUTINE qs_scf_ensure_scf_env(qs_env, scf_env)
238 : TYPE(qs_environment_type), POINTER :: qs_env
239 : TYPE(qs_scf_env_type), POINTER :: scf_env
240 :
241 19463 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
242 : TYPE(qs_rho_type), POINTER :: rho
243 :
244 19463 : NULLIFY (rho_g)
245 :
246 25672 : IF (.NOT. ASSOCIATED(scf_env)) THEN ! i.e. for MD this is associated on the second step (it so seems)
247 6209 : ALLOCATE (scf_env)
248 6209 : CALL scf_env_create(scf_env)
249 : ELSE
250 : ! Reallocate mixing store, if the g space grid (cell) has changed
251 13304 : SELECT CASE (scf_env%mixing_method)
252 : CASE (kerker_mix, pulay_mix, broy_mix, multisec_mix)
253 13254 : IF (ASSOCIATED(scf_env%mixing_store)) THEN
254 : ! The current mixing_store data structure does not allow for an unique
255 : ! grid comparison, but the probability that the 1d lengths of the old and
256 : ! the new grid are accidentily equal is rather low
257 50 : CALL get_qs_env(qs_env, rho=rho)
258 50 : CALL qs_rho_get(rho, rho_g=rho_g)
259 50 : IF (ASSOCIATED(scf_env%mixing_store%rhoin)) THEN
260 30 : IF (SIZE(rho_g(1)%pw_grid%gsq) /= SIZE(scf_env%mixing_store%rhoin(1)%cc)) THEN
261 0 : CALL mixing_storage_release(scf_env%mixing_store)
262 0 : DEALLOCATE (scf_env%mixing_store)
263 : END IF
264 : END IF
265 : END IF
266 : END SELECT
267 : END IF
268 :
269 19463 : END SUBROUTINE qs_scf_ensure_scf_env
270 :
271 : ! **************************************************************************************************
272 : !> \brief performs allocation of outer SCF variables
273 : !> \param scf_env the SCF environment which contains the outer SCF variables
274 : !> \param scf_control control settings for the outer SCF loop
275 : !> \param nvar (optional) set number of outer SCF variables externally if CDFT SCF is active
276 : ! **************************************************************************************************
277 19461 : SUBROUTINE qs_scf_ensure_outer_loop_vars(scf_env, scf_control, nvar)
278 : TYPE(qs_scf_env_type), POINTER :: scf_env
279 : TYPE(scf_control_type), POINTER :: scf_control
280 : INTEGER, OPTIONAL :: nvar
281 :
282 : INTEGER :: nhistory, nvariables
283 :
284 19461 : IF (scf_control%outer_scf%have_scf) THEN
285 3843 : nhistory = scf_control%outer_scf%max_scf + 1
286 3843 : IF (PRESENT(nvar)) THEN
287 326 : IF (nvar > 0) THEN
288 : nvariables = nvar
289 : ELSE
290 0 : nvariables = outer_loop_variables_count(scf_control)
291 : END IF
292 : ELSE
293 3517 : nvariables = outer_loop_variables_count(scf_control)
294 : END IF
295 15372 : ALLOCATE (scf_env%outer_scf%variables(nvariables, nhistory))
296 11529 : ALLOCATE (scf_env%outer_scf%count(nhistory))
297 72553 : scf_env%outer_scf%count = 0
298 11529 : ALLOCATE (scf_env%outer_scf%gradient(nvariables, nhistory))
299 11529 : ALLOCATE (scf_env%outer_scf%energy(nhistory))
300 : END IF
301 :
302 19461 : END SUBROUTINE qs_scf_ensure_outer_loop_vars
303 :
304 : ! **************************************************************************************************
305 : !> \brief performs allocation of CDFT SCF variables
306 : !> \param qs_env the qs_env where to perform the allocation
307 : !> \param scf_env the currently active scf_env
308 : !> \param dft_control the dft_control that holds the cdft_control type
309 : !> \param scf_control the currently active scf_control
310 : ! **************************************************************************************************
311 326 : SUBROUTINE qs_scf_ensure_cdft_loop_vars(qs_env, scf_env, dft_control, scf_control)
312 : TYPE(qs_environment_type), POINTER :: qs_env
313 : TYPE(qs_scf_env_type), POINTER :: scf_env
314 : TYPE(dft_control_type), POINTER :: dft_control
315 : TYPE(scf_control_type), POINTER :: scf_control
316 :
317 : INTEGER :: nhistory, nvariables
318 : LOGICAL :: do_kpoints
319 326 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, &
320 326 : variable_history
321 :
322 326 : NULLIFY (outer_scf_history, gradient_history, variable_history)
323 326 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
324 : ! Test kpoints
325 326 : IF (do_kpoints) &
326 0 : CPABORT("CDFT calculation not possible with kpoints")
327 : ! Check that OUTER_SCF section in DFT&SCF is active
328 : ! This section must always be active to facilitate
329 : ! switching of the CDFT and SCF control parameters in outer_loop_switch
330 326 : IF (.NOT. scf_control%outer_scf%have_scf) &
331 0 : CPABORT("Section SCF&OUTER_SCF must be active for CDFT calculations.")
332 : ! Initialize CDFT and outer_loop variables (constraint settings active in scf_control)
333 326 : IF (dft_control%qs_control%cdft_control%constraint_control%have_scf) THEN
334 326 : nhistory = dft_control%qs_control%cdft_control%constraint_control%max_scf + 1
335 326 : IF (scf_control%outer_scf%type /= outer_scf_none) THEN
336 : nvariables = outer_loop_variables_count(scf_control, &
337 62 : dft_control%qs_control%cdft_control)
338 : ELSE
339 : ! First iteration: scf_control has not yet been updated
340 264 : nvariables = SIZE(dft_control%qs_control%cdft_control%target)
341 : END IF
342 1304 : ALLOCATE (dft_control%qs_control%cdft_control%constraint%variables(nvariables, nhistory))
343 978 : ALLOCATE (dft_control%qs_control%cdft_control%constraint%count(nhistory))
344 2246 : dft_control%qs_control%cdft_control%constraint%count = 0
345 978 : ALLOCATE (dft_control%qs_control%cdft_control%constraint%gradient(nvariables, nhistory))
346 978 : ALLOCATE (dft_control%qs_control%cdft_control%constraint%energy(nhistory))
347 326 : CALL qs_scf_ensure_outer_loop_vars(scf_env, scf_control, nvariables)
348 : END IF
349 : ! Executed only on first call (OT settings active in scf_control)
350 : ! Save OT settings and constraint initial values in CDFT control
351 : ! Then switch to constraint outer_scf settings for proper initialization of history
352 326 : IF (scf_control%outer_scf%have_scf) THEN
353 326 : IF (scf_control%outer_scf%type == outer_scf_none) THEN
354 264 : dft_control%qs_control%cdft_control%ot_control%have_scf = .TRUE.
355 264 : dft_control%qs_control%cdft_control%ot_control%max_scf = scf_control%outer_scf%max_scf
356 264 : dft_control%qs_control%cdft_control%ot_control%eps_scf = scf_control%outer_scf%eps_scf
357 264 : dft_control%qs_control%cdft_control%ot_control%step_size = scf_control%outer_scf%step_size
358 264 : dft_control%qs_control%cdft_control%ot_control%type = scf_control%outer_scf%type
359 264 : dft_control%qs_control%cdft_control%ot_control%optimizer = scf_control%outer_scf%optimizer
360 264 : dft_control%qs_control%cdft_control%ot_control%diis_buffer_length = scf_control%outer_scf%diis_buffer_length
361 264 : dft_control%qs_control%cdft_control%ot_control%bisect_trust_count = scf_control%outer_scf%bisect_trust_count
362 : CALL cdft_opt_type_copy(dft_control%qs_control%cdft_control%ot_control%cdft_opt_control, &
363 264 : scf_control%outer_scf%cdft_opt_control)
364 : ! In case constraint and OT extrapolation orders are different, make sure to use former
365 264 : nvariables = SIZE(dft_control%qs_control%cdft_control%target)
366 : IF (scf_control%outer_scf%extrapolation_order /= &
367 : dft_control%qs_control%cdft_control%constraint_control%extrapolation_order &
368 264 : .OR. nvariables /= 1) THEN
369 256 : DEALLOCATE (qs_env%outer_scf_history)
370 256 : DEALLOCATE (qs_env%gradient_history)
371 256 : DEALLOCATE (qs_env%variable_history)
372 256 : nhistory = dft_control%qs_control%cdft_control%constraint_control%extrapolation_order
373 1024 : ALLOCATE (outer_scf_history(nvariables, nhistory))
374 768 : ALLOCATE (gradient_history(nvariables, 2))
375 1324 : gradient_history = 0.0_dp
376 512 : ALLOCATE (variable_history(nvariables, 2))
377 1324 : variable_history = 0.0_dp
378 : CALL set_qs_env(qs_env, outer_scf_history=outer_scf_history, &
379 256 : gradient_history=gradient_history, variable_history=variable_history)
380 : END IF
381 264 : CALL outer_loop_switch(scf_env, scf_control, dft_control%qs_control%cdft_control, ot2cdft)
382 : END IF
383 : END IF
384 :
385 326 : END SUBROUTINE qs_scf_ensure_cdft_loop_vars
386 :
387 : ! **************************************************************************************************
388 : !> \brief performs allocation of the mixing storage
389 : !> \param qs_env ...
390 : !> \param scf_env ...
391 : ! **************************************************************************************************
392 19461 : SUBROUTINE qs_scf_ensure_mixing_store(qs_env, scf_env)
393 : TYPE(qs_environment_type), POINTER :: qs_env
394 : TYPE(qs_scf_env_type), POINTER :: scf_env
395 :
396 : TYPE(dft_control_type), POINTER :: dft_control
397 :
398 19461 : NULLIFY (dft_control)
399 19461 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
400 :
401 19461 : IF (scf_env%mixing_method > 0) THEN
402 : CALL mixing_allocate(qs_env, scf_env%mixing_method, scf_env%p_mix_new, &
403 : scf_env%p_delta, dft_control%nspins, &
404 13914 : scf_env%mixing_store)
405 : ELSE
406 5547 : NULLIFY (scf_env%p_mix_new)
407 : END IF
408 :
409 19461 : END SUBROUTINE qs_scf_ensure_mixing_store
410 :
411 : ! **************************************************************************************************
412 : !> \brief Performs allocation of the SCF work matrices
413 : !> In case of kpoints we probably don't need most of these matrices,
414 : !> maybe we have to initialize some matrices in the fm_pool in kpoints
415 : !> \param qs_env ...
416 : !> \param scf_env ...
417 : ! **************************************************************************************************
418 58389 : SUBROUTINE qs_scf_ensure_work_matrices(qs_env, scf_env)
419 :
420 : TYPE(qs_environment_type), POINTER :: qs_env
421 : TYPE(qs_scf_env_type), POINTER :: scf_env
422 :
423 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_ensure_work_matrices'
424 :
425 : INTEGER :: handle, is, nao, nrow_block, nw
426 : LOGICAL :: do_kpoints
427 19463 : TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
428 : TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_mo_fmstruct
429 19463 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
430 : TYPE(dbcsr_type), POINTER :: ref_matrix
431 : TYPE(dft_control_type), POINTER :: dft_control
432 19463 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
433 : TYPE(scf_control_type), POINTER :: scf_control
434 :
435 19463 : CALL timeset(routineN, handle)
436 :
437 19463 : NULLIFY (ao_mo_fm_pools, ao_mo_fmstruct, ao_ao_fmstruct, dft_control, matrix_s, mos)
438 :
439 : CALL get_qs_env(qs_env=qs_env, &
440 : dft_control=dft_control, &
441 : matrix_s_kp=matrix_s, &
442 : mos=mos, &
443 : scf_control=scf_control, &
444 19463 : do_kpoints=do_kpoints)
445 19463 : CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_fm_pools)
446 :
447 : ! create an ao_ao parallel matrix structure
448 19463 : ao_mo_fmstruct => fm_pool_get_el_struct(ao_mo_fm_pools(1)%pool)
449 19463 : CALL cp_fm_struct_get(ao_mo_fmstruct, nrow_block=nrow_block)
450 19463 : CALL get_mo_set(mos(1), nao=nao)
451 : CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
452 : nrow_block=nrow_block, &
453 : ncol_block=nrow_block, &
454 : nrow_global=nao, &
455 : ncol_global=nao, &
456 19463 : template_fmstruct=ao_mo_fmstruct)
457 :
458 19463 : IF ((scf_env%method /= ot_method_nr) .AND. &
459 : (scf_env%method /= block_davidson_diag_method_nr)) THEN
460 13900 : IF (.NOT. ASSOCIATED(scf_env%scf_work1)) THEN
461 12452 : nw = dft_control%nspins
462 12452 : IF (do_kpoints) nw = 4
463 53166 : ALLOCATE (scf_env%scf_work1(nw))
464 28262 : DO is = 1, SIZE(scf_env%scf_work1)
465 : CALL cp_fm_create(scf_env%scf_work1(is), &
466 : matrix_struct=ao_ao_fmstruct, &
467 28262 : name="SCF-WORK_MATRIX-1-"//TRIM(ADJUSTL(cp_to_string(is))))
468 : END DO
469 : END IF
470 : IF ((.NOT. ASSOCIATED(scf_env%ortho)) .AND. &
471 13900 : (scf_env%method /= ot_diag_method_nr) .AND. &
472 : (scf_env%method /= special_diag_method_nr)) THEN
473 : ! Initialize fm matrix to store the Cholesky decomposition
474 9788 : ALLOCATE (scf_env%ortho)
475 : CALL cp_fm_create(scf_env%ortho, &
476 : matrix_struct=ao_ao_fmstruct, &
477 9788 : name="SCF-ORTHO_MATRIX")
478 : ! Initialize dbcsr matrix to store the Cholesky decomposition
479 9788 : IF (scf_env%cholesky_method == cholesky_dbcsr) THEN
480 58 : ref_matrix => matrix_s(1, 1)%matrix
481 58 : CALL dbcsr_init_p(scf_env%ortho_dbcsr)
482 : CALL dbcsr_create(scf_env%ortho_dbcsr, template=ref_matrix, &
483 58 : matrix_type=dbcsr_type_no_symmetry)
484 58 : CALL dbcsr_init_p(scf_env%buf1_dbcsr)
485 : CALL dbcsr_create(scf_env%buf1_dbcsr, template=ref_matrix, &
486 58 : matrix_type=dbcsr_type_no_symmetry)
487 58 : CALL dbcsr_init_p(scf_env%buf2_dbcsr)
488 : CALL dbcsr_create(scf_env%buf2_dbcsr, template=ref_matrix, &
489 58 : matrix_type=dbcsr_type_no_symmetry)
490 9730 : ELSE IF (scf_env%cholesky_method == cholesky_inverse .OR. &
491 : (scf_control%level_shift /= 0.0_dp .AND. &
492 : scf_env%cholesky_method == cholesky_off)) THEN
493 44 : ALLOCATE (scf_env%ortho_m1)
494 : CALL cp_fm_create(scf_env%ortho_m1, &
495 : matrix_struct=ao_ao_fmstruct, &
496 44 : name="SCF-ORTHO_MATRIX-1")
497 : END IF
498 : END IF
499 13900 : IF (.NOT. ASSOCIATED(scf_env%scf_work2)) THEN
500 12452 : ALLOCATE (scf_env%scf_work2)
501 : CALL cp_fm_create(scf_env%scf_work2, &
502 : matrix_struct=ao_ao_fmstruct, &
503 12452 : name="SCF-WORK_MATRIX-2")
504 : END IF
505 : END IF
506 :
507 19463 : IF (dft_control%dft_plus_u) THEN
508 80 : IF (dft_control%plus_u_method_id == plus_u_lowdin) THEN
509 8 : IF (.NOT. ASSOCIATED(scf_env%scf_work2)) THEN
510 4 : ALLOCATE (scf_env%scf_work2)
511 : CALL cp_fm_create(scf_env%scf_work2, &
512 : matrix_struct=ao_ao_fmstruct, &
513 4 : name="SCF-WORK_MATRIX-2")
514 : END IF
515 8 : IF (.NOT. ASSOCIATED(scf_env%s_half)) THEN
516 8 : ALLOCATE (scf_env%s_half)
517 : CALL cp_fm_create(scf_env%s_half, &
518 : matrix_struct=ao_ao_fmstruct, &
519 8 : name="S**(1/2) MATRIX")
520 : END IF
521 : END IF
522 : END IF
523 :
524 19463 : IF (do_kpoints) THEN
525 914 : IF (.NOT. ASSOCIATED(scf_env%scf_work1)) THEN
526 0 : nw = 4
527 0 : ALLOCATE (scf_env%scf_work1(nw))
528 0 : DO is = 1, SIZE(scf_env%scf_work1)
529 : CALL cp_fm_create(scf_env%scf_work1(is), &
530 : matrix_struct=ao_ao_fmstruct, &
531 0 : name="SCF-WORK_MATRIX-1-"//TRIM(ADJUSTL(cp_to_string(is))))
532 : END DO
533 : END IF
534 : END IF
535 :
536 19463 : CALL cp_fm_struct_release(ao_ao_fmstruct)
537 :
538 19463 : CALL timestop(handle)
539 :
540 19463 : END SUBROUTINE qs_scf_ensure_work_matrices
541 :
542 : ! **************************************************************************************************
543 : !> \brief performs allocation of the MO matrices
544 : !> \param qs_env ...
545 : ! **************************************************************************************************
546 19463 : SUBROUTINE qs_scf_ensure_mos(qs_env)
547 : TYPE(qs_environment_type), POINTER :: qs_env
548 :
549 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_ensure_mos'
550 :
551 : INTEGER :: handle, ic, ik, ikk, ispin, nmo, nmo_mat
552 19463 : TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
553 : TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_last
554 19463 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs
555 19463 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
556 : TYPE(dbcsr_type), POINTER :: mo_coeff_b
557 : TYPE(dft_control_type), POINTER :: dft_control
558 : TYPE(kpoint_type), POINTER :: kpoints
559 19463 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
560 19463 : TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_k
561 : TYPE(xas_environment_type), POINTER :: xas_env
562 :
563 19463 : CALL timeset(routineN, handle)
564 :
565 19463 : NULLIFY (ao_mo_fm_pools, dft_control, mos, xas_env, matrix_s, mos_last_converged, mo_coeff_last)
566 :
567 : CALL get_qs_env(qs_env=qs_env, &
568 : dft_control=dft_control, &
569 : mos=mos, &
570 : matrix_s_kp=matrix_s, &
571 19463 : xas_env=xas_env)
572 19463 : CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_fm_pools)
573 19463 : IF (dft_control%switch_surf_dip) THEN
574 2 : CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
575 : END IF
576 :
577 19463 : nmo_mat = dft_control%nspins
578 19463 : IF (dft_control%restricted) nmo_mat = 1 ! right now, there might be more mos than needed derivs
579 :
580 : ! *** finish initialization of the MOs ***
581 19463 : CPASSERT(ASSOCIATED(mos))
582 41442 : DO ispin = 1, SIZE(mos)
583 21979 : CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, mo_coeff_b=mo_coeff_b)
584 21979 : IF (.NOT. ASSOCIATED(mo_coeff)) THEN
585 : CALL init_mo_set(mos(ispin), &
586 : fm_pool=ao_mo_fm_pools(ispin)%pool, &
587 7664 : name="qs_env%mo"//TRIM(ADJUSTL(cp_to_string(ispin))))
588 : END IF
589 41442 : IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
590 7664 : CALL cp_fm_get_info(mos(ispin)%mo_coeff, ncol_global=nmo)
591 7664 : CALL dbcsr_init_p(mos(ispin)%mo_coeff_b)
592 : CALL cp_dbcsr_m_by_n_from_row_template(mos(ispin)%mo_coeff_b, template=matrix_s(1, 1)%matrix, n=nmo, &
593 7664 : sym=dbcsr_type_no_symmetry)
594 : END IF
595 : END DO
596 : ! *** get the mo_derivs OK if needed ***
597 19463 : IF (qs_env%requires_mo_derivs) THEN
598 5553 : CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
599 5553 : IF (.NOT. ASSOCIATED(mo_derivs)) THEN
600 8417 : ALLOCATE (mo_derivs(nmo_mat))
601 4503 : DO ispin = 1, nmo_mat
602 2546 : CALL get_mo_set(mos(ispin), mo_coeff_b=mo_coeff_b)
603 2546 : NULLIFY (mo_derivs(ispin)%matrix)
604 2546 : CALL dbcsr_init_p(mo_derivs(ispin)%matrix)
605 : CALL dbcsr_create(mo_derivs(ispin)%matrix, template=mo_coeff_b, &
606 4503 : name="mo_derivs", matrix_type=dbcsr_type_no_symmetry)
607 : END DO
608 1957 : CALL set_qs_env(qs_env, mo_derivs=mo_derivs)
609 : END IF
610 :
611 : ELSE
612 : ! nothing should be done
613 : END IF
614 :
615 : ! *** finish initialization of the MOs for ADMM and derivs if needed ***
616 19463 : IF (dft_control%do_admm) THEN
617 790 : IF (dft_control%restricted) CPABORT("ROKS with ADMM is not implemented")
618 : END IF
619 :
620 : ! *** finish initialization of mos_last_converged *** [SGh]
621 19463 : IF (dft_control%switch_surf_dip) THEN
622 2 : CPASSERT(ASSOCIATED(mos_last_converged))
623 4 : DO ispin = 1, SIZE(mos_last_converged)
624 2 : CALL get_mo_set(mos_last_converged(ispin), mo_coeff=mo_coeff_last)
625 4 : IF (.NOT. ASSOCIATED(mo_coeff_last)) THEN
626 : CALL init_mo_set(mos_last_converged(ispin), &
627 : fm_ref=mos(ispin)%mo_coeff, &
628 2 : name="qs_env%mos_last_converged"//TRIM(ADJUSTL(cp_to_string(ispin))))
629 : END IF
630 : END DO
631 : END IF
632 : ! kpoints: we have to initialize all the k-point MOs
633 19463 : CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
634 19463 : IF (kpoints%nkp /= 0) THEN
635 : ! check for some incompatible options
636 914 : IF (qs_env%requires_mo_derivs) THEN
637 2 : CPWARN("MO derivative methods flag has been switched off for kpoint calculation")
638 : ! we switch it off to make band structure calculations
639 : ! possible for OT gamma point calculations
640 2 : qs_env%requires_mo_derivs = .FALSE.
641 : END IF
642 914 : IF (dft_control%do_xas_calculation) &
643 0 : CPABORT("No XAS implemented with kpoints")
644 3660 : DO ik = 1, SIZE(kpoints%kp_env)
645 2746 : CALL mpools_get(kpoints%mpools, ao_mo_fm_pools=ao_mo_fm_pools)
646 2746 : mos_k => kpoints%kp_env(ik)%kpoint_env%mos
647 2746 : ikk = kpoints%kp_range(1) + ik - 1
648 2746 : CPASSERT(ASSOCIATED(mos_k))
649 6858 : DO ispin = 1, SIZE(mos_k, 2)
650 12326 : DO ic = 1, SIZE(mos_k, 1)
651 6382 : CALL get_mo_set(mos_k(ic, ispin), mo_coeff=mo_coeff, mo_coeff_b=mo_coeff_b)
652 6382 : IF (.NOT. ASSOCIATED(mo_coeff)) THEN
653 : CALL init_mo_set(mos_k(ic, ispin), &
654 : fm_pool=ao_mo_fm_pools(ispin)%pool, &
655 : name="kpoints_"//TRIM(ADJUSTL(cp_to_string(ikk)))// &
656 2626 : "%mo"//TRIM(ADJUSTL(cp_to_string(ispin))))
657 : END IF
658 : ! no sparse matrix representation of kpoint MO vectors
659 9580 : CPASSERT(.NOT. ASSOCIATED(mo_coeff_b))
660 : END DO
661 : END DO
662 : END DO
663 : END IF
664 :
665 19463 : CALL timestop(handle)
666 :
667 19463 : END SUBROUTINE qs_scf_ensure_mos
668 :
669 : ! **************************************************************************************************
670 : !> \brief sets flag for mixing/DIIS during scf
671 : !> \param scf_control ...
672 : !> \param scf_section ...
673 : !> \param scf_env ...
674 : !> \param dft_control ...
675 : ! **************************************************************************************************
676 19461 : SUBROUTINE qs_scf_ensure_mixing(scf_control, scf_section, scf_env, dft_control)
677 : TYPE(scf_control_type), POINTER :: scf_control
678 : TYPE(section_vals_type), POINTER :: scf_section
679 : TYPE(qs_scf_env_type), POINTER :: scf_env
680 : TYPE(dft_control_type), POINTER :: dft_control
681 :
682 : TYPE(section_vals_type), POINTER :: mixing_section
683 :
684 19461 : SELECT CASE (scf_control%mixing_method)
685 : CASE (no_mix)
686 0 : scf_env%mixing_method = no_mixing_nr
687 0 : scf_env%p_mix_alpha = 1.0_dp
688 : CASE (direct_p_mix, kerker_mix, pulay_mix, broy_mix, multisec_mix)
689 19461 : scf_env%mixing_method = scf_control%mixing_method
690 19461 : mixing_section => section_vals_get_subs_vals(scf_section, "MIXING")
691 19461 : IF (.NOT. ASSOCIATED(scf_env%mixing_store)) THEN
692 24828 : ALLOCATE (scf_env%mixing_store)
693 : CALL mixing_storage_create(scf_env%mixing_store, mixing_section, scf_env%mixing_method, &
694 6207 : dft_control%qs_control%cutoff)
695 : END IF
696 : CASE DEFAULT
697 19461 : CPABORT("Unknown mixing method")
698 : END SELECT
699 :
700 : ! Disable DIIS for OT and g-space density mixing methods
701 19461 : IF (scf_env%method == ot_method_nr) THEN
702 : ! No mixing is used with OT
703 5547 : scf_env%mixing_method = no_mixing_nr
704 5547 : scf_env%p_mix_alpha = 1.0_dp
705 5547 : scf_env%skip_diis = .TRUE.
706 : END IF
707 :
708 19461 : IF (scf_control%use_diag .AND. scf_env%mixing_method == no_mixing_nr) THEN
709 0 : CPABORT("Diagonalization procedures without mixing are not recommendable")
710 : END IF
711 :
712 19461 : IF (scf_env%mixing_method > direct_mixing_nr) THEN
713 246 : scf_env%skip_diis = .TRUE.
714 246 : scf_env%p_mix_alpha = scf_env%mixing_store%alpha
715 246 : IF (scf_env%mixing_store%beta == 0.0_dp) THEN
716 0 : CPABORT("Mixing employing the Kerker damping factor needs BETA /= 0.0")
717 : END IF
718 : END IF
719 :
720 19461 : IF (scf_env%mixing_method == direct_mixing_nr) THEN
721 13668 : scf_env%p_mix_alpha = scf_env%mixing_store%alpha
722 13668 : IF (scf_control%eps_diis < scf_control%eps_scf) THEN
723 42 : scf_env%skip_diis = .TRUE.
724 42 : CPWARN("the DIIS scheme is disabled, since EPS_DIIS < EPS_SCF")
725 : END IF
726 : END IF
727 :
728 19461 : END SUBROUTINE qs_scf_ensure_mixing
729 :
730 : ! **************************************************************************************************
731 : !> \brief sets flags for diagonalization and ensure that everything is
732 : !> allocated
733 : !> \param scf_env ...
734 : !> \param scf_section ...
735 : !> \param qs_env ...
736 : !> \param scf_control ...
737 : !> \param has_unit_metric ...
738 : ! **************************************************************************************************
739 19463 : SUBROUTINE qs_scf_ensure_diagonalization(scf_env, scf_section, qs_env, &
740 : scf_control, has_unit_metric)
741 : TYPE(qs_scf_env_type), POINTER :: scf_env
742 : TYPE(section_vals_type), POINTER :: scf_section
743 : TYPE(qs_environment_type), POINTER :: qs_env
744 : TYPE(scf_control_type), POINTER :: scf_control
745 : LOGICAL :: has_unit_metric
746 :
747 : INTEGER :: ispin, nao, nmo
748 : LOGICAL :: do_kpoints, need_coeff_b, not_se_or_tb
749 : TYPE(cp_fm_type), POINTER :: mo_coeff
750 : TYPE(dft_control_type), POINTER :: dft_control
751 19463 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
752 :
753 19463 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, dft_control=dft_control, mos=mos)
754 : not_se_or_tb = .NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb .OR. &
755 19463 : dft_control%qs_control%semi_empirical)
756 19463 : need_coeff_b = .FALSE.
757 19463 : scf_env%needs_ortho = .FALSE.
758 :
759 19463 : IF (dft_control%smeagol_control%smeagol_enabled .AND. &
760 : dft_control%smeagol_control%run_type == smeagol_runtype_emtransport) THEN
761 0 : scf_env%method = smeagol_method_nr
762 0 : scf_env%skip_diis = .TRUE.
763 0 : scf_control%use_diag = .FALSE.
764 :
765 0 : IF (.NOT. do_kpoints) THEN
766 0 : CPABORT("SMEAGOL requires kpoint calculations")
767 : END IF
768 0 : CPWARN_IF(scf_control%use_ot, "OT is irrelevant to NEGF method")
769 : END IF
770 :
771 19463 : IF (scf_control%use_diag) THEN
772 : ! sanity check whether combinations are allowed
773 13916 : IF (dft_control%restricted) &
774 0 : CPABORT("OT only for restricted (ROKS)")
775 13948 : SELECT CASE (scf_control%diagonalization%method)
776 : CASE (diag_ot, diag_block_krylov, diag_block_davidson)
777 32 : IF (.NOT. not_se_or_tb) &
778 13916 : CPABORT("TB and SE not possible with OT diagonalization")
779 : END SELECT
780 27790 : SELECT CASE (scf_control%diagonalization%method)
781 : ! Diagonalization: additional check whether we are in an orthonormal basis
782 : CASE (diag_standard)
783 13874 : scf_env%method = general_diag_method_nr
784 13874 : scf_env%needs_ortho = (.NOT. has_unit_metric) .AND. (.NOT. do_kpoints)
785 13874 : IF (has_unit_metric) THEN
786 2656 : scf_env%method = special_diag_method_nr
787 : END IF
788 : ! OT Diagonalization: not possible with ROKS
789 : CASE (diag_ot)
790 8 : IF (dft_control%roks) &
791 0 : CPABORT("ROKS with OT diagonalization not possible")
792 8 : IF (do_kpoints) &
793 0 : CPABORT("OT diagonalization not possible with kpoint calculations")
794 8 : scf_env%method = ot_diag_method_nr
795 8 : need_coeff_b = .TRUE.
796 : ! Block Krylov diagonlization: not possible with ROKS,
797 : ! allocation of additional matrices is needed
798 : CASE (diag_block_krylov)
799 8 : IF (dft_control%roks) &
800 0 : CPABORT("ROKS with block PF diagonalization not possible")
801 8 : IF (do_kpoints) &
802 0 : CPABORT("Block Krylov diagonalization not possible with kpoint calculations")
803 8 : scf_env%method = block_krylov_diag_method_nr
804 8 : scf_env%needs_ortho = .TRUE.
805 8 : IF (.NOT. ASSOCIATED(scf_env%krylov_space)) &
806 4 : CALL krylov_space_create(scf_env%krylov_space, scf_section)
807 8 : CALL krylov_space_allocate(scf_env%krylov_space, scf_control, mos)
808 : ! Block davidson diagonlization: allocation of additional matrices is needed
809 : CASE (diag_block_davidson)
810 16 : IF (do_kpoints) &
811 0 : CPABORT("Block Davidson diagonalization not possible with kpoint calculations")
812 16 : scf_env%method = block_davidson_diag_method_nr
813 16 : IF (.NOT. ASSOCIATED(scf_env%block_davidson_env)) &
814 : CALL block_davidson_env_create(scf_env%block_davidson_env, dft_control%nspins, &
815 12 : scf_section)
816 34 : DO ispin = 1, dft_control%nspins
817 18 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
818 34 : CALL block_davidson_allocate(scf_env%block_davidson_env(ispin), mo_coeff, nao, nmo)
819 : END DO
820 10 : need_coeff_b = .TRUE.
821 : ! Filter matrix diagonalisation method
822 : CASE (diag_filter_matrix)
823 10 : scf_env%method = filter_matrix_diag_method_nr
824 10 : IF (.NOT. fb_env_has_data(scf_env%filter_matrix_env)) THEN
825 10 : CALL fb_env_create(scf_env%filter_matrix_env)
826 : END IF
827 10 : CALL fb_env_read_input(scf_env%filter_matrix_env, scf_section)
828 10 : CALL fb_env_build_rcut_auto(scf_env%filter_matrix_env, qs_env)
829 10 : CALL fb_env_write_info(scf_env%filter_matrix_env, qs_env, scf_section)
830 10 : CALL fb_distribution_build(scf_env%filter_matrix_env, qs_env, scf_section)
831 10 : CALL fb_env_build_atomic_halos(scf_env%filter_matrix_env, qs_env, scf_section)
832 : CASE DEFAULT
833 13916 : CPABORT("Unknown diagonalization method")
834 : END SELECT
835 : ! Check if subspace diagonlization is requested: allocation of additional matrices is needed
836 13916 : IF (scf_control%do_diag_sub) THEN
837 2 : scf_env%needs_ortho = .TRUE.
838 2 : IF (.NOT. ASSOCIATED(scf_env%subspace_env)) &
839 : CALL diag_subspace_env_create(scf_env%subspace_env, scf_section, &
840 2 : dft_control%qs_control%cutoff)
841 2 : CALL diag_subspace_allocate(scf_env%subspace_env, qs_env, mos)
842 2 : IF (do_kpoints) &
843 0 : CPABORT("No subspace diagonlization with kpoint calculation")
844 : END IF
845 : ! OT: check if OT is used instead of diagonlization. Not possible with added MOS at the moment
846 5547 : ELSEIF (scf_control%use_ot) THEN
847 5547 : scf_env%method = ot_method_nr
848 5547 : need_coeff_b = .TRUE.
849 16641 : IF (SUM(ABS(scf_control%added_mos)) > 0) &
850 0 : CPABORT("OT with ADDED_MOS/=0 not implemented")
851 5547 : IF (dft_control%restricted .AND. dft_control%nspins .NE. 2) &
852 0 : CPABORT("nspin must be 2 for restricted (ROKS)")
853 5547 : IF (do_kpoints) &
854 0 : CPABORT("OT not possible with kpoint calculations")
855 0 : ELSEIF (scf_env%method /= smeagol_method_nr) THEN
856 0 : CPABORT("OT or DIAGONALIZATION have to be set")
857 : END IF
858 41442 : DO ispin = 1, dft_control%nspins
859 41442 : mos(ispin)%use_mo_coeff_b = need_coeff_b
860 : END DO
861 :
862 19463 : END SUBROUTINE qs_scf_ensure_diagonalization
863 :
864 : ! **************************************************************************************************
865 : !> \brief performs those initialisations that need to be done only once
866 : !> (e.g. that only depend on the atomic positions)
867 : !> this will be called in scf
868 : !> \param scf_env ...
869 : !> \param qs_env ...
870 : !> \param scf_section ...
871 : !> \param scf_control ...
872 : !> \par History
873 : !> 03.2006 created [Joost VandeVondele]
874 : ! **************************************************************************************************
875 19463 : SUBROUTINE init_scf_run(scf_env, qs_env, scf_section, scf_control)
876 :
877 : TYPE(qs_scf_env_type), POINTER :: scf_env
878 : TYPE(qs_environment_type), POINTER :: qs_env
879 : TYPE(section_vals_type), POINTER :: scf_section
880 : TYPE(scf_control_type), POINTER :: scf_control
881 :
882 : CHARACTER(LEN=*), PARAMETER :: routineN = 'init_scf_run'
883 :
884 : INTEGER :: after, handle, homo, ii, ikind, ispin, &
885 : iw, nao, ndep, needed_evals, nmo, &
886 : output_unit
887 : LOGICAL :: dft_plus_u_atom, do_kpoints, &
888 : init_u_ramping_each_scf, omit_headers, &
889 : s_minus_half_available
890 : REAL(KIND=dp) :: u_ramping
891 19463 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: evals
892 19463 : REAL(KIND=dp), DIMENSION(:), POINTER :: eigenvalues
893 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
894 : TYPE(cp_fm_type) :: evecs
895 : TYPE(cp_fm_type), POINTER :: mo_coeff
896 : TYPE(cp_logger_type), POINTER :: logger
897 19463 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
898 : TYPE(dft_control_type), POINTER :: dft_control
899 19463 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
900 : TYPE(mp_para_env_type), POINTER :: para_env
901 19463 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
902 : TYPE(qs_kind_type), POINTER :: qs_kind
903 : TYPE(qs_rho_type), POINTER :: rho
904 : TYPE(xas_environment_type), POINTER :: xas_env
905 :
906 19463 : CALL timeset(routineN, handle)
907 :
908 19463 : NULLIFY (qs_kind_set, matrix_s, dft_control, mos, qs_kind, rho, xas_env, mo_coeff)
909 :
910 19463 : logger => cp_get_default_logger()
911 :
912 19463 : CPASSERT(ASSOCIATED(scf_env))
913 19463 : CPASSERT(ASSOCIATED(qs_env))
914 19463 : NULLIFY (para_env)
915 :
916 19463 : s_minus_half_available = .FALSE.
917 : CALL get_qs_env(qs_env, &
918 : dft_control=dft_control, &
919 : qs_kind_set=qs_kind_set, &
920 : mos=mos, &
921 : rho=rho, &
922 : nelectron_total=scf_env%nelectron, &
923 : do_kpoints=do_kpoints, &
924 : para_env=para_env, &
925 19463 : xas_env=xas_env)
926 :
927 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
928 19463 : extension=".scfLog")
929 19463 : CALL qs_scf_initial_info(output_unit, mos, dft_control)
930 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
931 19463 : "PRINT%PROGRAM_RUN_INFO")
932 :
933 : ! calc ortho matrix
934 19463 : ndep = 0
935 19463 : IF (scf_env%needs_ortho) THEN
936 10312 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
937 10312 : CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, scf_env%ortho)
938 10312 : IF (scf_env%cholesky_method > cholesky_off) THEN
939 10274 : CALL cp_fm_cholesky_decompose(scf_env%ortho)
940 10274 : IF (scf_env%cholesky_method == cholesky_dbcsr) THEN
941 58 : CALL cp_fm_triangular_invert(scf_env%ortho)
942 58 : CALL cp_fm_set_all(scf_env%scf_work2, 0.0_dp)
943 58 : CALL cp_fm_to_fm_triangular(scf_env%ortho, scf_env%scf_work2, "U")
944 58 : CALL copy_fm_to_dbcsr(scf_env%scf_work2, scf_env%ortho_dbcsr)
945 10216 : ELSE IF (scf_env%cholesky_method == cholesky_inverse) THEN
946 30 : CALL cp_fm_to_fm(scf_env%ortho, scf_env%ortho_m1)
947 30 : CALL cp_fm_triangular_invert(scf_env%ortho_m1)
948 : END IF
949 : ELSE
950 38 : CALL cp_fm_get_info(scf_env%ortho, ncol_global=nao)
951 114 : ALLOCATE (evals(nao))
952 1694 : evals = 0
953 :
954 38 : CALL cp_fm_create(evecs, scf_env%ortho%matrix_struct)
955 :
956 : ! Perform an EVD
957 38 : CALL choose_eigv_solver(scf_env%ortho, evecs, evals)
958 :
959 : ! Determine the number of neglectable eigenvalues assuming that the eigenvalues are in ascending order
960 : ! (Required by Lapack)
961 : ndep = 0
962 84 : DO ii = 1, nao
963 84 : IF (evals(ii) > scf_control%eps_eigval) THEN
964 38 : ndep = ii - 1
965 38 : EXIT
966 : END IF
967 : END DO
968 38 : needed_evals = nao - ndep
969 :
970 : ! Set the eigenvalue of the eigenvectors belonging to the linear subspace to zero
971 84 : evals(1:ndep) = 0.0_dp
972 : ! Determine the eigenvalues of the inverse square root
973 1648 : evals(ndep + 1:nao) = 1.0_dp/SQRT(evals(ndep + 1:nao))
974 :
975 : ! Create reduced matrices
976 38 : NULLIFY (fm_struct)
977 : CALL cp_fm_struct_create(fm_struct, template_fmstruct=scf_env%ortho%matrix_struct, &
978 38 : nrow_global=nao, ncol_global=needed_evals)
979 :
980 38 : ALLOCATE (scf_env%ortho_red, scf_env%scf_work2_red)
981 38 : CALL cp_fm_create(scf_env%ortho_red, fm_struct)
982 38 : CALL cp_fm_create(scf_env%scf_work2_red, fm_struct)
983 38 : CALL cp_fm_struct_release(fm_struct)
984 :
985 38 : IF (scf_control%level_shift /= 0.0_dp) THEN
986 : CALL cp_fm_struct_create(fm_struct, template_fmstruct=scf_env%ortho%matrix_struct, &
987 6 : nrow_global=needed_evals, ncol_global=nao)
988 :
989 6 : ALLOCATE (scf_env%ortho_m1_red)
990 6 : CALL cp_fm_create(scf_env%ortho_m1_red, fm_struct)
991 6 : CALL cp_fm_struct_release(fm_struct)
992 : END IF
993 :
994 164 : ALLOCATE (scf_env%scf_work1_red(SIZE(scf_env%scf_work1)))
995 88 : DO ispin = 1, SIZE(scf_env%scf_work1)
996 : CALL cp_fm_struct_create(fm_struct, template_fmstruct=scf_env%ortho%matrix_struct, &
997 50 : nrow_global=needed_evals, ncol_global=needed_evals)
998 50 : CALL cp_fm_create(scf_env%scf_work1_red(ispin), fm_struct)
999 88 : CALL cp_fm_struct_release(fm_struct)
1000 : END DO
1001 :
1002 : ! Scale the eigenvalues and copy them to
1003 38 : CALL cp_fm_to_fm(evecs, scf_env%ortho_red, needed_evals, ndep + 1, 1)
1004 :
1005 38 : IF (scf_control%level_shift /= 0.0_dp) THEN
1006 6 : CALL cp_fm_transpose(scf_env%ortho_red, scf_env%ortho_m1_red)
1007 : END IF
1008 :
1009 38 : CALL cp_fm_column_scale(scf_env%ortho_red, evals(ndep + 1:))
1010 :
1011 : ! Copy the linear dependent columns to the mo sets and set their orbital energies
1012 : ! to a very large value to reduce the probability of occupying them
1013 88 : DO ispin = 1, SIZE(mos)
1014 50 : CALL get_mo_set(mos(ispin), nmo=nmo, mo_coeff=mo_coeff, homo=homo, eigenvalues=eigenvalues)
1015 50 : IF (needed_evals < nmo) THEN
1016 2 : IF (needed_evals < homo) THEN
1017 : CALL cp_abort(__LOCATION__, &
1018 : "The numerical rank of the overlap matrix is lower than the "// &
1019 : "number of orbitals to be occupied! Check the geometry or increase "// &
1020 0 : "EPS_DEFAULT or EPS_PGF_ORB!")
1021 : END IF
1022 : CALL cp_warn(__LOCATION__, &
1023 : "The numerical rank of the overlap matrix is lower than the number of requested MOs! "// &
1024 : "Reduce the number of MOs to the number of available MOs. If necessary, request a lower number of "// &
1025 2 : "MOs or increase EPS_DEFAULT or EPS_PGF_ORB.")
1026 2 : CALL set_mo_set(mos(ispin), nmo=needed_evals)
1027 : END IF
1028 : ! Copy the last columns to mo_coeff if the container is large enough
1029 50 : CALL cp_fm_to_fm(evecs, mo_coeff, MIN(ndep, MAX(0, nmo - needed_evals)), 1, needed_evals + 1)
1030 : ! Set the corresponding eigenvalues to a large value
1031 : ! This prevents their occupation but still keeps the information on them
1032 148 : eigenvalues(needed_evals + 1:MIN(nao, nmo)) = 1.0_dp/scf_control%eps_eigval
1033 : END DO
1034 :
1035 : ! Obtain ortho from (P)DGEMM, skip the linear dependent columns
1036 : CALL parallel_gemm("N", "T", nao, nao, needed_evals, 1.0_dp, scf_env%ortho_red, evecs, &
1037 38 : 0.0_dp, scf_env%ortho, b_first_col=ndep + 1)
1038 :
1039 38 : IF (scf_control%level_shift /= 0.0_dp) THEN
1040 : ! We need SQRT(evals) of the eigenvalues of H, so 1/SQRT(evals) of ortho_red
1041 168 : evals(ndep + 1:nao) = 1.0_dp/evals(ndep + 1:nao)
1042 6 : CALL cp_fm_row_scale(scf_env%ortho_m1_red, evals(ndep + 1:))
1043 :
1044 : CALL parallel_gemm("T", "T", nao, nao, needed_evals, 1.0_dp, scf_env%ortho_m1_red, evecs, &
1045 6 : 0.0_dp, scf_env%ortho_m1, b_first_col=ndep + 1)
1046 : END IF
1047 :
1048 38 : CALL cp_fm_release(evecs)
1049 :
1050 114 : s_minus_half_available = .TRUE.
1051 : END IF
1052 :
1053 10312 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
1054 : qs_env%input, "DFT%PRINT%AO_MATRICES/ORTHO"), cp_p_file)) THEN
1055 : iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/ORTHO", &
1056 4 : extension=".Log")
1057 4 : CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
1058 4 : CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
1059 4 : after = MIN(MAX(after, 1), 16)
1060 : CALL write_fm_with_basis_info(scf_env%ortho, 4, after, qs_env, &
1061 4 : para_env, output_unit=iw, omit_headers=omit_headers)
1062 : CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
1063 4 : "DFT%PRINT%AO_MATRICES/ORTHO")
1064 : END IF
1065 : END IF
1066 :
1067 19463 : CALL get_mo_set(mo_set=mos(1), nao=nao)
1068 :
1069 : ! DFT+U methods based on Lowdin charges need S^(1/2)
1070 19463 : IF (dft_control%dft_plus_u) THEN
1071 80 : CALL get_qs_env(qs_env, matrix_s=matrix_s)
1072 80 : IF (dft_control%plus_u_method_id == plus_u_lowdin) THEN
1073 8 : IF (s_minus_half_available) THEN
1074 : CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, scf_env%ortho, scf_env%s_half, &
1075 0 : nao)
1076 : ELSE
1077 8 : CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, scf_env%s_half)
1078 : CALL cp_fm_power(scf_env%s_half, scf_env%scf_work2, 0.5_dp, &
1079 8 : scf_control%eps_eigval, ndep)
1080 : END IF
1081 : END IF
1082 240 : DO ikind = 1, SIZE(qs_kind_set)
1083 160 : qs_kind => qs_kind_set(ikind)
1084 : CALL get_qs_kind(qs_kind=qs_kind, &
1085 : dft_plus_u_atom=dft_plus_u_atom, &
1086 : u_ramping=u_ramping, &
1087 160 : init_u_ramping_each_scf=init_u_ramping_each_scf)
1088 240 : IF (dft_plus_u_atom .AND. (u_ramping /= 0.0_dp)) THEN
1089 24 : IF (init_u_ramping_each_scf) THEN
1090 12 : CALL set_qs_kind(qs_kind=qs_kind, u_minus_j=0.0_dp)
1091 : END IF
1092 : END IF
1093 : END DO
1094 : END IF
1095 :
1096 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1097 19463 : extension=".scfLog")
1098 19463 : IF (output_unit > 0) THEN
1099 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
1100 9914 : "Number of independent orbital functions:", nao - ndep
1101 : END IF
1102 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1103 19463 : "PRINT%PROGRAM_RUN_INFO")
1104 :
1105 : ! extrapolate outer loop variables
1106 19463 : IF (scf_control%outer_scf%have_scf) THEN
1107 3845 : CALL outer_loop_extrapolate(qs_env)
1108 : END IF
1109 :
1110 : ! initializes rho and the mos
1111 19463 : IF (ASSOCIATED(qs_env%xas_env)) THEN
1112 : ! if just optimized wfn, e.g. ground state
1113 : ! changes come from a perturbation, e.g., the occupation numbers
1114 : ! it could be generalized for other cases, at the moment used only for core level spectroscopy
1115 : ! initialize the density with the localized mos
1116 82 : CALL xas_initialize_rho(qs_env, scf_env, scf_control)
1117 : ELSE
1118 : CALL scf_env_initial_rho_setup(scf_env, qs_env=qs_env, &
1119 19381 : scf_section=scf_section, scf_control=scf_control)
1120 : END IF
1121 :
1122 : ! Frozen density approximation
1123 19463 : IF (ASSOCIATED(qs_env%wf_history)) THEN
1124 19463 : IF (qs_env%wf_history%interpolation_method_nr == wfi_frozen_method_nr) THEN
1125 12 : IF (.NOT. ASSOCIATED(qs_env%wf_history%past_states(1)%snapshot)) THEN
1126 4 : CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
1127 4 : ALLOCATE (qs_env%wf_history%past_states(1)%snapshot%rho_frozen)
1128 4 : CALL qs_rho_create(qs_env%wf_history%past_states(1)%snapshot%rho_frozen)
1129 : CALL duplicate_rho_type(rho_input=rho, &
1130 : rho_output=qs_env%wf_history%past_states(1)%snapshot%rho_frozen, &
1131 4 : qs_env=qs_env)
1132 : END IF
1133 : END IF
1134 : END IF
1135 :
1136 : !image charge method, calculate image_matrix if required
1137 19463 : IF (qs_env%qmmm) THEN
1138 3802 : IF (qs_env%qmmm .AND. qs_env%qmmm_env_qm%image_charge) THEN
1139 : CALL conditional_calc_image_matrix(qs_env=qs_env, &
1140 20 : qmmm_env=qs_env%qmmm_env_qm)
1141 : END IF
1142 : END IF
1143 :
1144 19463 : CALL timestop(handle)
1145 :
1146 38926 : END SUBROUTINE init_scf_run
1147 :
1148 : ! **************************************************************************************************
1149 : !> \brief Initializes rho and the mos, so that an scf cycle can start
1150 : !> \param scf_env the scf env in which to do the scf
1151 : !> \param qs_env the qs env the scf_env lives in
1152 : !> \param scf_section ...
1153 : !> \param scf_control ...
1154 : !> \par History
1155 : !> 02.2003 created [fawzi]
1156 : !> \author fawzi
1157 : ! **************************************************************************************************
1158 19381 : SUBROUTINE scf_env_initial_rho_setup(scf_env, qs_env, scf_section, scf_control)
1159 : TYPE(qs_scf_env_type), POINTER :: scf_env
1160 : TYPE(qs_environment_type), POINTER :: qs_env
1161 : TYPE(section_vals_type), POINTER :: scf_section
1162 : TYPE(scf_control_type), POINTER :: scf_control
1163 :
1164 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_initial_rho_setup'
1165 :
1166 : INTEGER :: extrapolation_method_nr, handle, ispin, &
1167 : nmo, output_unit
1168 : LOGICAL :: do_harris, orthogonal_wf
1169 : TYPE(cp_fm_type), POINTER :: mo_coeff
1170 : TYPE(cp_logger_type), POINTER :: logger
1171 : TYPE(dft_control_type), POINTER :: dft_control
1172 : TYPE(harris_type), POINTER :: harris_env
1173 19381 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1174 : TYPE(mp_para_env_type), POINTER :: para_env
1175 : TYPE(qs_rho_type), POINTER :: rho
1176 19381 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
1177 :
1178 19381 : CALL timeset(routineN, handle)
1179 19381 : NULLIFY (mo_coeff, rho, dft_control, para_env, mos)
1180 19381 : logger => cp_get_default_logger()
1181 19381 : CPASSERT(ASSOCIATED(scf_env))
1182 19381 : CPASSERT(ASSOCIATED(qs_env))
1183 :
1184 : CALL get_qs_env(qs_env, &
1185 : rho=rho, &
1186 : mos=mos, &
1187 : dft_control=dft_control, &
1188 19381 : para_env=para_env)
1189 :
1190 19381 : do_harris = qs_env%harris_method
1191 :
1192 19381 : extrapolation_method_nr = wfi_use_guess_method_nr
1193 19381 : IF (ASSOCIATED(qs_env%wf_history)) THEN
1194 : CALL wfi_extrapolate(qs_env%wf_history, &
1195 : qs_env=qs_env, dt=1.0_dp, &
1196 : extrapolation_method_nr=extrapolation_method_nr, &
1197 19381 : orthogonal_wf=orthogonal_wf)
1198 : ! wfi_use_guess_method_nr the wavefunctions are not yet initialized
1199 : IF ((.NOT. orthogonal_wf) .AND. &
1200 19381 : (scf_env%method == ot_method_nr) .AND. &
1201 : (.NOT. (extrapolation_method_nr == wfi_use_guess_method_nr))) THEN
1202 0 : DO ispin = 1, SIZE(mos)
1203 0 : CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1204 0 : CALL reorthogonalize_vectors(qs_env, v_matrix=mo_coeff, n_col=nmo)
1205 : CALL set_mo_occupation(mo_set=mos(ispin), &
1206 0 : smear=scf_control%smear)
1207 : END DO
1208 : END IF
1209 : END IF
1210 :
1211 19381 : IF (.NOT. do_harris) THEN
1212 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1213 19365 : extension=".scfLog")
1214 19365 : IF (output_unit > 0) THEN
1215 : WRITE (UNIT=output_unit, FMT="(/,T2,A,I0)") &
1216 : "Extrapolation method: "// &
1217 9865 : TRIM(wfi_get_method_label(extrapolation_method_nr))
1218 9865 : IF (extrapolation_method_nr == wfi_ps_method_nr) THEN
1219 : WRITE (UNIT=output_unit, FMT="(T2,A,I0,A)") &
1220 156 : "Extrapolation order: ", &
1221 312 : MAX((MIN(qs_env%wf_history%memory_depth, qs_env%wf_history%snapshot_count) - 1), 0)
1222 : END IF
1223 : END IF
1224 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1225 19365 : "PRINT%PROGRAM_RUN_INFO")
1226 : END IF
1227 :
1228 : IF (do_harris) THEN
1229 16 : CALL get_qs_env(qs_env, harris_env=harris_env)
1230 16 : CALL harris_density_update(qs_env, harris_env)
1231 16 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1232 16 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1233 19365 : ELSE IF (extrapolation_method_nr == wfi_use_guess_method_nr) THEN
1234 6751 : CALL calculate_first_density_matrix(scf_env=scf_env, qs_env=qs_env)
1235 6751 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1236 6751 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1237 : END IF
1238 :
1239 : ! Some preparation for the mixing
1240 19381 : IF (scf_env%mixing_method > 1) THEN
1241 240 : IF (dft_control%qs_control%gapw) THEN
1242 38 : CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
1243 : CALL mixing_init(scf_env%mixing_method, rho, scf_env%mixing_store, &
1244 38 : para_env, rho_atom=rho_atom)
1245 202 : ELSEIF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
1246 36 : CALL charge_mixing_init(scf_env%mixing_store)
1247 166 : ELSEIF (dft_control%qs_control%semi_empirical) THEN
1248 0 : CPABORT('SE Code not possible')
1249 : ELSE
1250 : CALL mixing_init(scf_env%mixing_method, rho, scf_env%mixing_store, &
1251 166 : para_env)
1252 : END IF
1253 : END IF
1254 :
1255 41196 : DO ispin = 1, SIZE(mos) !fm->dbcsr
1256 41196 : IF (mos(ispin)%use_mo_coeff_b) THEN
1257 : CALL copy_fm_to_dbcsr(mos(ispin)%mo_coeff, &
1258 6537 : mos(ispin)%mo_coeff_b) !fm->dbcsr
1259 : END IF
1260 : END DO !fm->dbcsr
1261 :
1262 19381 : CALL timestop(handle)
1263 :
1264 19381 : END SUBROUTINE scf_env_initial_rho_setup
1265 :
1266 : END MODULE qs_scf_initialization
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