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qs_wf_history_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Storage of past states of the qs_env.
10!> Methods to interpolate (or actually normally extrapolate) the
11!> new guess for density and wavefunctions.
12!> \note
13!> Most of the last snapshot should actually be in qs_env, but taking
14!> advantage of it would make the programming much convoluted
15!> \par History
16!> 02.2003 created [fawzi]
17!> 11.2003 Joost VandeVondele : Implemented Nth order PS extrapolation
18!> 02.2005 modified for KG_GPW [MI]
19!> \author fawzi
20! **************************************************************************************************
21MODULE qs_wf_history_methods
22 USE bibliography, ONLY: kolafa2004,&
23 kuhne2007,&
24 vandevondele2005a,&
25 cite_reference
26 USE cp_control_types, ONLY: dft_control_type
27 USE cp_dbcsr_api, ONLY: dbcsr_add,&
28 dbcsr_copy,&
29 dbcsr_deallocate_matrix,&
30 dbcsr_p_type
31 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
32 dbcsr_allocate_matrix_set,&
33 dbcsr_deallocate_matrix_set
34 USE cp_fm_basic_linalg, ONLY: cp_fm_scale,&
35 cp_fm_scale_and_add
36 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
37 cp_fm_pool_type,&
38 fm_pools_create_fm_vect,&
39 fm_pools_give_back_fm_vect
40 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
41 cp_fm_struct_release,&
42 cp_fm_struct_type
43 USE cp_fm_types, ONLY: cp_fm_create,&
44 cp_fm_get_info,&
45 cp_fm_release,&
46 cp_fm_to_fm,&
47 cp_fm_type
48 USE cp_log_handling, ONLY: cp_get_default_logger,&
49 cp_logger_type,&
50 cp_to_string
51 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
52 cp_print_key_unit_nr,&
53 low_print_level
54 USE input_constants, ONLY: &
55 wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, wfi_linear_ps_method_nr, &
56 wfi_linear_wf_method_nr, wfi_ps_method_nr, wfi_use_guess_method_nr, &
57 wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, wfi_use_prev_wf_method_nr
58 USE kinds, ONLY: dp
59 USE mathlib, ONLY: binomial
60 USE parallel_gemm_api, ONLY: parallel_gemm
61 USE pw_env_types, ONLY: pw_env_get,&
62 pw_env_type
63 USE pw_methods, ONLY: pw_copy
64 USE pw_pool_types, ONLY: pw_pool_type
65 USE pw_types, ONLY: pw_c1d_gs_type,&
66 pw_r3d_rs_type
67 USE qs_density_matrices, ONLY: calculate_density_matrix
68 USE qs_environment_types, ONLY: get_qs_env,&
69 qs_environment_type,&
70 set_qs_env
71 USE qs_ks_types, ONLY: qs_ks_did_change
72 USE qs_matrix_pools, ONLY: mpools_get,&
73 qs_matrix_pools_type
74 USE qs_mo_methods, ONLY: make_basis_cholesky,&
75 make_basis_lowdin,&
76 make_basis_simple,&
77 make_basis_sm
78 USE qs_mo_types, ONLY: get_mo_set,&
79 mo_set_type
80 USE qs_rho_methods, ONLY: qs_rho_update_rho
81 USE qs_rho_types, ONLY: qs_rho_get,&
82 qs_rho_set,&
83 qs_rho_type
84 USE qs_scf_types, ONLY: ot_method_nr,&
85 qs_scf_env_type
86 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
87 qs_wf_snapshot_type,&
88 wfi_get_snapshot,&
89 wfi_release
90 USE scf_control_types, ONLY: scf_control_type
91#include "./base/base_uses.f90"
92
93 IMPLICIT NONE
94 PRIVATE
95
96 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
97 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_wf_history_methods'
98
99 PUBLIC :: wfi_create, wfi_update, wfi_create_for_kp, &
100 wfi_extrapolate, wfi_get_method_label, &
101 reorthogonalize_vectors, wfi_purge_history
102
103CONTAINS
104
105! **************************************************************************************************
106!> \brief allocates and initialize a wavefunction snapshot
107!> \param snapshot the snapshot to create
108!> \par History
109!> 02.2003 created [fawzi]
110!> 02.2005 added wf_mol [MI]
111!> \author fawzi
112! **************************************************************************************************
113 SUBROUTINE wfs_create(snapshot)
114 TYPE(qs_wf_snapshot_type), INTENT(OUT) :: snapshot
115
116 NULLIFY (snapshot%wf, snapshot%rho_r, &
117 snapshot%rho_g, snapshot%rho_ao, snapshot%rho_ao_kp, &
118 snapshot%overlap, snapshot%rho_frozen)
119 snapshot%dt = 1.0_dp
120 END SUBROUTINE wfs_create
121
122! **************************************************************************************************
123!> \brief updates the given snapshot
124!> \param snapshot the snapshot to be updated
125!> \param wf_history the history
126!> \param qs_env the qs_env that should be snapshotted
127!> \param dt the time of the snapshot (wrt. to the previous snapshot)
128!> \par History
129!> 02.2003 created [fawzi]
130!> 02.2005 added kg_fm_mol_set for KG_GPW [MI]
131!> \author fawzi
132! **************************************************************************************************
133 SUBROUTINE wfs_update(snapshot, wf_history, qs_env, dt)
134 TYPE(qs_wf_snapshot_type), POINTER :: snapshot
135 TYPE(qs_wf_history_type), POINTER :: wf_history
136 TYPE(qs_environment_type), POINTER :: qs_env
137 REAL(KIND=dp), INTENT(in), OPTIONAL :: dt
138
139 CHARACTER(len=*), PARAMETER :: routineN = 'wfs_update'
140
141 INTEGER :: handle, img, ispin, nimg, nspins
142 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_pools
143 TYPE(cp_fm_type), POINTER :: mo_coeff
144 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
145 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
146 TYPE(dft_control_type), POINTER :: dft_control
147 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
148 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
149 TYPE(pw_env_type), POINTER :: pw_env
150 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
151 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
152 TYPE(qs_rho_type), POINTER :: rho
153
154 CALL timeset(routinen, handle)
155
156 NULLIFY (pw_env, auxbas_pw_pool, ao_mo_pools, dft_control, mos, mo_coeff, &
157 rho, rho_r, rho_g, rho_ao, matrix_s)
158 CALL get_qs_env(qs_env, pw_env=pw_env, &
159 dft_control=dft_control, rho=rho)
160 CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_pools)
161 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
162
163 cpassert(ASSOCIATED(wf_history))
164 cpassert(ASSOCIATED(dft_control))
165 IF (.NOT. ASSOCIATED(snapshot)) THEN
166 ALLOCATE (snapshot)
167 CALL wfs_create(snapshot)
168 END IF
169 cpassert(wf_history%ref_count > 0)
170
171 nspins = dft_control%nspins
172 snapshot%dt = 1.0_dp
173 IF (PRESENT(dt)) snapshot%dt = dt
174 IF (wf_history%store_wf) THEN
175 CALL get_qs_env(qs_env, mos=mos)
176 IF (.NOT. ASSOCIATED(snapshot%wf)) THEN
177 CALL fm_pools_create_fm_vect(ao_mo_pools, snapshot%wf, &
178 name="ws_snap-ws")
179 cpassert(nspins == SIZE(snapshot%wf))
180 END IF
181 DO ispin = 1, nspins
182 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
183 CALL cp_fm_to_fm(mo_coeff, snapshot%wf(ispin))
184 END DO
185 ELSE
186 CALL fm_pools_give_back_fm_vect(ao_mo_pools, snapshot%wf)
187 END IF
188
189 IF (wf_history%store_rho_r) THEN
190 CALL qs_rho_get(rho, rho_r=rho_r)
191 cpassert(ASSOCIATED(rho_r))
192 IF (.NOT. ASSOCIATED(snapshot%rho_r)) THEN
193 ALLOCATE (snapshot%rho_r(nspins))
194 DO ispin = 1, nspins
195 CALL auxbas_pw_pool%create_pw(snapshot%rho_r(ispin))
196 END DO
197 END IF
198 DO ispin = 1, nspins
199 CALL pw_copy(rho_r(ispin), snapshot%rho_r(ispin))
200 END DO
201 ELSE IF (ASSOCIATED(snapshot%rho_r)) THEN
202 DO ispin = 1, SIZE(snapshot%rho_r)
203 CALL auxbas_pw_pool%give_back_pw(snapshot%rho_r(ispin))
204 END DO
205 DEALLOCATE (snapshot%rho_r)
206 END IF
207
208 IF (wf_history%store_rho_g) THEN
209 CALL qs_rho_get(rho, rho_g=rho_g)
210 cpassert(ASSOCIATED(rho_g))
211 IF (.NOT. ASSOCIATED(snapshot%rho_g)) THEN
212 ALLOCATE (snapshot%rho_g(nspins))
213 DO ispin = 1, nspins
214 CALL auxbas_pw_pool%create_pw(snapshot%rho_g(ispin))
215 END DO
216 END IF
217 DO ispin = 1, nspins
218 CALL pw_copy(rho_g(ispin), snapshot%rho_g(ispin))
219 END DO
220 ELSE IF (ASSOCIATED(snapshot%rho_g)) THEN
221 DO ispin = 1, SIZE(snapshot%rho_g)
222 CALL auxbas_pw_pool%give_back_pw(snapshot%rho_g(ispin))
223 END DO
224 DEALLOCATE (snapshot%rho_g)
225 END IF
226
227 IF (ASSOCIATED(snapshot%rho_ao)) THEN ! the sparsity might be different
228 ! (future struct:check)
229 CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao)
230 END IF
231 IF (wf_history%store_rho_ao) THEN
232 CALL qs_rho_get(rho, rho_ao=rho_ao)
233 cpassert(ASSOCIATED(rho_ao))
234
235 CALL dbcsr_allocate_matrix_set(snapshot%rho_ao, nspins)
236 DO ispin = 1, nspins
237 ALLOCATE (snapshot%rho_ao(ispin)%matrix)
238 CALL dbcsr_copy(snapshot%rho_ao(ispin)%matrix, rho_ao(ispin)%matrix)
239 END DO
240 END IF
241
242 IF (ASSOCIATED(snapshot%rho_ao_kp)) THEN ! the sparsity might be different
243 ! (future struct:check)
244 CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao_kp)
245 END IF
246 IF (wf_history%store_rho_ao_kp) THEN
247 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
248 cpassert(ASSOCIATED(rho_ao_kp))
249
250 nimg = dft_control%nimages
251 CALL dbcsr_allocate_matrix_set(snapshot%rho_ao_kp, nspins, nimg)
252 DO ispin = 1, nspins
253 DO img = 1, nimg
254 ALLOCATE (snapshot%rho_ao_kp(ispin, img)%matrix)
255 CALL dbcsr_copy(snapshot%rho_ao_kp(ispin, img)%matrix, &
256 rho_ao_kp(ispin, img)%matrix)
257 END DO
258 END DO
259 END IF
260
261 IF (ASSOCIATED(snapshot%overlap)) THEN ! the sparsity might be different
262 ! (future struct:check)
263 CALL dbcsr_deallocate_matrix(snapshot%overlap)
264 END IF
265 IF (wf_history%store_overlap) THEN
266 CALL get_qs_env(qs_env, matrix_s=matrix_s)
267 cpassert(ASSOCIATED(matrix_s))
268 cpassert(ASSOCIATED(matrix_s(1)%matrix))
269 ALLOCATE (snapshot%overlap)
270 CALL dbcsr_copy(snapshot%overlap, matrix_s(1)%matrix)
271 END IF
272
273 IF (wf_history%store_frozen_density) THEN
274 ! do nothing
275 ! CALL deallocate_matrix_set(snapshot%rho_frozen%rho_ao)
276 END IF
277
278 CALL timestop(handle)
279
280 END SUBROUTINE wfs_update
281
282! **************************************************************************************************
283!> \brief ...
284!> \param wf_history ...
285!> \param interpolation_method_nr the tag of the method used for
286!> the extrapolation of the initial density for the next md step
287!> (see qs_wf_history_types:wfi_*_method_nr)
288!> \param extrapolation_order ...
289!> \param has_unit_metric ...
290!> \par History
291!> 02.2003 created [fawzi]
292!> \author fawzi
293! **************************************************************************************************
294 SUBROUTINE wfi_create(wf_history, interpolation_method_nr, extrapolation_order, &
295 has_unit_metric)
296 TYPE(qs_wf_history_type), POINTER :: wf_history
297 INTEGER, INTENT(in) :: interpolation_method_nr, &
298 extrapolation_order
299 LOGICAL, INTENT(IN) :: has_unit_metric
300
301 CHARACTER(len=*), PARAMETER :: routinen = 'wfi_create'
302
303 INTEGER :: handle, i
304
305 CALL timeset(routinen, handle)
306
307 ALLOCATE (wf_history)
308 wf_history%ref_count = 1
309 wf_history%memory_depth = 0
310 wf_history%snapshot_count = 0
311 wf_history%last_state_index = 1
312 wf_history%store_wf = .false.
313 wf_history%store_rho_r = .false.
314 wf_history%store_rho_g = .false.
315 wf_history%store_rho_ao = .false.
316 wf_history%store_rho_ao_kp = .false.
317 wf_history%store_overlap = .false.
318 wf_history%store_frozen_density = .false.
319 NULLIFY (wf_history%past_states)
320
321 wf_history%interpolation_method_nr = interpolation_method_nr
322
323 SELECT CASE (wf_history%interpolation_method_nr)
324 CASE (wfi_use_guess_method_nr)
325 wf_history%memory_depth = 0
326 CASE (wfi_use_prev_wf_method_nr)
327 wf_history%memory_depth = 0
328 CASE (wfi_use_prev_p_method_nr)
329 wf_history%memory_depth = 1
330 wf_history%store_rho_ao = .true.
331 CASE (wfi_use_prev_rho_r_method_nr)
332 wf_history%memory_depth = 1
333 wf_history%store_rho_ao = .true.
334 CASE (wfi_linear_wf_method_nr)
335 wf_history%memory_depth = 2
336 wf_history%store_wf = .true.
337 CASE (wfi_linear_p_method_nr)
338 wf_history%memory_depth = 2
339 wf_history%store_rho_ao = .true.
340 CASE (wfi_linear_ps_method_nr)
341 wf_history%memory_depth = 2
342 wf_history%store_wf = .true.
343 IF (.NOT. has_unit_metric) wf_history%store_overlap = .true.
344 CASE (wfi_ps_method_nr)
345 CALL cite_reference(vandevondele2005a)
346 wf_history%memory_depth = extrapolation_order + 1
347 wf_history%store_wf = .true.
348 IF (.NOT. has_unit_metric) wf_history%store_overlap = .true.
349 CASE (wfi_frozen_method_nr)
350 wf_history%memory_depth = 1
351 wf_history%store_frozen_density = .true.
352 CASE (wfi_aspc_nr)
353 wf_history%memory_depth = extrapolation_order + 2
354 wf_history%store_wf = .true.
355 IF (.NOT. has_unit_metric) wf_history%store_overlap = .true.
356 CASE default
357 CALL cp_abort(__location__, &
358 "Unknown interpolation method: "// &
359 trim(adjustl(cp_to_string(interpolation_method_nr))))
360 wf_history%interpolation_method_nr = wfi_use_prev_rho_r_method_nr
361 END SELECT
362 ALLOCATE (wf_history%past_states(wf_history%memory_depth))
363
364 DO i = 1, SIZE(wf_history%past_states)
365 NULLIFY (wf_history%past_states(i)%snapshot)
366 END DO
367
368 CALL timestop(handle)
369 END SUBROUTINE wfi_create
370
371! **************************************************************************************************
372!> \brief ...
373!> \param wf_history ...
374!> \par History
375!> 06.2015 created [jhu]
376!> \author fawzi
377! **************************************************************************************************
378 SUBROUTINE wfi_create_for_kp(wf_history)
379 TYPE(qs_wf_history_type), POINTER :: wf_history
380
381 cpassert(ASSOCIATED(wf_history))
382 IF (wf_history%store_rho_ao) THEN
383 wf_history%store_rho_ao_kp = .true.
384 wf_history%store_rho_ao = .false.
385 END IF
386 ! Check for KP compatible methods
387 IF (wf_history%store_wf) THEN
388 cpabort("WFN based interpolation method not possible for kpoints.")
389 END IF
390 IF (wf_history%store_frozen_density) THEN
391 cpabort("Frozen density initialization method not possible for kpoints.")
392 END IF
393 IF (wf_history%store_overlap) THEN
394 cpabort("Inconsistent interpolation method for kpoints.")
395 END IF
396
397 END SUBROUTINE wfi_create_for_kp
398
399! **************************************************************************************************
400!> \brief returns a string describing the interpolation method
401!> \param method_nr ...
402!> \return ...
403!> \par History
404!> 02.2003 created [fawzi]
405!> \author fawzi
406! **************************************************************************************************
407 FUNCTION wfi_get_method_label(method_nr) RESULT(res)
408 INTEGER, INTENT(in) :: method_nr
409 CHARACTER(len=30) :: res
410
411 res = "unknown"
412 SELECT CASE (method_nr)
413 CASE (wfi_use_prev_p_method_nr)
414 res = "previous_p"
415 CASE (wfi_use_prev_wf_method_nr)
416 res = "previous_wf"
417 CASE (wfi_use_prev_rho_r_method_nr)
418 res = "previous_rho_r"
419 CASE (wfi_use_guess_method_nr)
420 res = "initial_guess"
421 CASE (wfi_linear_wf_method_nr)
422 res = "mo linear"
423 CASE (wfi_linear_p_method_nr)
424 res = "P linear"
425 CASE (wfi_linear_ps_method_nr)
426 res = "PS linear"
427 CASE (wfi_ps_method_nr)
428 res = "PS Nth order"
429 CASE (wfi_frozen_method_nr)
430 res = "frozen density approximation"
431 CASE (wfi_aspc_nr)
432 res = "ASPC"
433 CASE default
434 CALL cp_abort(__location__, &
435 "Unknown interpolation method: "// &
436 trim(adjustl(cp_to_string(method_nr))))
437 END SELECT
438 END FUNCTION wfi_get_method_label
439
440! **************************************************************************************************
441!> \brief calculates the new starting state for the scf for the next
442!> wf optimization
443!> \param wf_history the previous history needed to extrapolate
444!> \param qs_env the qs env with the latest result, and that will contain
445!> the new starting state
446!> \param dt the time at which to extrapolate (wrt. to the last snapshot)
447!> \param extrapolation_method_nr returns the extrapolation method used
448!> \param orthogonal_wf ...
449!> \par History
450!> 02.2003 created [fawzi]
451!> 11.2003 Joost VandeVondele : Implemented Nth order PS extrapolation
452!> \author fawzi
453! **************************************************************************************************
454 SUBROUTINE wfi_extrapolate(wf_history, qs_env, dt, extrapolation_method_nr, &
455 orthogonal_wf)
456 TYPE(qs_wf_history_type), POINTER :: wf_history
457 TYPE(qs_environment_type), POINTER :: qs_env
458 REAL(kind=dp), INTENT(IN) :: dt
459 INTEGER, INTENT(OUT), OPTIONAL :: extrapolation_method_nr
460 LOGICAL, INTENT(OUT), OPTIONAL :: orthogonal_wf
461
462 CHARACTER(len=*), PARAMETER :: routinen = 'wfi_extrapolate'
463
464 INTEGER :: actual_extrapolation_method_nr, handle, &
465 i, img, io_unit, ispin, k, n, nmo, &
466 nvec, print_level
467 LOGICAL :: do_kpoints, my_orthogonal_wf, use_overlap
468 REAL(kind=dp) :: alpha, t0, t1, t2
469 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
470 TYPE(cp_fm_struct_type), POINTER :: matrix_struct, matrix_struct_new
471 TYPE(cp_fm_type) :: csc, fm_tmp
472 TYPE(cp_fm_type), POINTER :: mo_coeff
473 TYPE(cp_logger_type), POINTER :: logger
474 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao, rho_frozen_ao
475 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
476 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
477 TYPE(qs_rho_type), POINTER :: rho
478 TYPE(qs_wf_snapshot_type), POINTER :: t0_state, t1_state
479
480 NULLIFY (mos, ao_mo_fm_pools, t0_state, t1_state, mo_coeff, &
481 rho, rho_ao, rho_frozen_ao)
482
483 use_overlap = wf_history%store_overlap
484
485 CALL timeset(routinen, handle)
486 logger => cp_get_default_logger()
487 print_level = logger%iter_info%print_level
488 io_unit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%SCF%PRINT%PROGRAM_RUN_INFO", &
489 extension=".scfLog")
490
491 cpassert(ASSOCIATED(wf_history))
492 cpassert(wf_history%ref_count > 0)
493 cpassert(ASSOCIATED(qs_env))
494 CALL get_qs_env(qs_env, mos=mos, rho=rho, do_kpoints=do_kpoints)
495 CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_fm_pools)
496 ! chooses the method for this extrapolation
497 IF (wf_history%snapshot_count < 1) THEN
498 actual_extrapolation_method_nr = wfi_use_guess_method_nr
499 ELSE
500 actual_extrapolation_method_nr = wf_history%interpolation_method_nr
501 END IF
502
503 SELECT CASE (actual_extrapolation_method_nr)
504 CASE (wfi_linear_wf_method_nr)
505 IF (wf_history%snapshot_count < 2) THEN
506 actual_extrapolation_method_nr = wfi_use_prev_wf_method_nr
507 END IF
508 CASE (wfi_linear_p_method_nr)
509 IF (wf_history%snapshot_count < 2) THEN
510 IF (do_kpoints) THEN
511 actual_extrapolation_method_nr = wfi_use_guess_method_nr
512 ELSE
513 actual_extrapolation_method_nr = wfi_use_prev_wf_method_nr
514 END IF
515 END IF
516 CASE (wfi_linear_ps_method_nr)
517 IF (wf_history%snapshot_count < 2) THEN
518 actual_extrapolation_method_nr = wfi_use_prev_wf_method_nr
519 END IF
520 END SELECT
521
522 IF (PRESENT(extrapolation_method_nr)) &
523 extrapolation_method_nr = actual_extrapolation_method_nr
524 my_orthogonal_wf = .false.
525
526 SELECT CASE (actual_extrapolation_method_nr)
527 CASE (wfi_frozen_method_nr)
528 cpassert(.NOT. do_kpoints)
529 t0_state => wfi_get_snapshot(wf_history, wf_index=1)
530 cpassert(ASSOCIATED(t0_state%rho_frozen))
531
532 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
533 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
534
535 CALL qs_rho_get(t0_state%rho_frozen, rho_ao=rho_frozen_ao)
536 CALL qs_rho_get(rho, rho_ao=rho_ao)
537 DO ispin = 1, SIZE(rho_frozen_ao)
538 CALL dbcsr_copy(rho_ao(ispin)%matrix, &
539 rho_frozen_ao(ispin)%matrix, &
540 keep_sparsity=.true.)
541 END DO
542 !FM updating rho_ao directly with t0_state%rho_ao would have the
543 !FM wrong matrix structure
544 CALL qs_rho_update_rho(rho, qs_env=qs_env)
545 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
546
547 my_orthogonal_wf = .false.
548 CASE (wfi_use_prev_rho_r_method_nr)
549 t0_state => wfi_get_snapshot(wf_history, wf_index=1)
550 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
551 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
552 IF (do_kpoints) THEN
553 cpassert(ASSOCIATED(t0_state%rho_ao_kp))
554 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
555 DO ispin = 1, SIZE(t0_state%rho_ao_kp, 1)
556 DO img = 1, SIZE(t0_state%rho_ao_kp, 2)
557 IF (img > SIZE(rho_ao_kp, 2)) THEN
558 cpwarn("Change in cell neighborlist: might affect quality of initial guess")
559 ELSE
560 CALL dbcsr_copy(rho_ao_kp(ispin, img)%matrix, &
561 t0_state%rho_ao_kp(ispin, img)%matrix, &
562 keep_sparsity=.true.)
563 END IF
564 END DO
565 END DO
566 ELSE
567 cpassert(ASSOCIATED(t0_state%rho_ao))
568 CALL qs_rho_get(rho, rho_ao=rho_ao)
569 DO ispin = 1, SIZE(t0_state%rho_ao)
570 CALL dbcsr_copy(rho_ao(ispin)%matrix, &
571 t0_state%rho_ao(ispin)%matrix, &
572 keep_sparsity=.true.)
573 END DO
574 END IF
575 ! Why is rho_g valid at this point ?
576 CALL qs_rho_set(rho, rho_g_valid=.true.)
577
578 ! does nothing
579 CASE (wfi_use_prev_wf_method_nr)
580 cpassert(.NOT. do_kpoints)
581 my_orthogonal_wf = .true.
582 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
583 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
584 CALL qs_rho_get(rho, rho_ao=rho_ao)
585 DO ispin = 1, SIZE(mos)
586 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, &
587 nmo=nmo)
588 CALL reorthogonalize_vectors(qs_env, &
589 v_matrix=mo_coeff, &
590 n_col=nmo)
591 CALL calculate_density_matrix(mo_set=mos(ispin), &
592 density_matrix=rho_ao(ispin)%matrix)
593 END DO
594 CALL qs_rho_update_rho(rho, qs_env=qs_env)
595 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
596
597 CASE (wfi_use_prev_p_method_nr)
598 t0_state => wfi_get_snapshot(wf_history, wf_index=1)
599 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
600 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
601 IF (do_kpoints) THEN
602 cpassert(ASSOCIATED(t0_state%rho_ao_kp))
603 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
604 DO ispin = 1, SIZE(t0_state%rho_ao_kp, 1)
605 DO img = 1, SIZE(t0_state%rho_ao_kp, 2)
606 IF (img > SIZE(rho_ao_kp, 2)) THEN
607 cpwarn("Change in cell neighborlist: might affect quality of initial guess")
608 ELSE
609 CALL dbcsr_copy(rho_ao_kp(ispin, img)%matrix, &
610 t0_state%rho_ao_kp(ispin, img)%matrix, &
611 keep_sparsity=.true.)
612 END IF
613 END DO
614 END DO
615 ELSE
616 cpassert(ASSOCIATED(t0_state%rho_ao))
617 CALL qs_rho_get(rho, rho_ao=rho_ao)
618 DO ispin = 1, SIZE(t0_state%rho_ao)
619 CALL dbcsr_copy(rho_ao(ispin)%matrix, &
620 t0_state%rho_ao(ispin)%matrix, &
621 keep_sparsity=.true.)
622 END DO
623 END IF
624 !FM updating rho_ao directly with t0_state%rho_ao would have the
625 !FM wrong matrix structure
626 CALL qs_rho_update_rho(rho, qs_env=qs_env)
627 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
628
629 CASE (wfi_use_guess_method_nr)
630 !FM more clean to do it here, but it
631 !FM might need to read a file (restart) and thus globenv
632 !FM I do not want globenv here, thus done by the caller
633 !FM (btw. it also needs the eigensolver, and unless you relocate it
634 !FM gives circular dependencies)
635 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
636 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
637 CASE (wfi_linear_wf_method_nr)
638 cpassert(.NOT. do_kpoints)
639 t0_state => wfi_get_snapshot(wf_history, wf_index=2)
640 t1_state => wfi_get_snapshot(wf_history, wf_index=1)
641 cpassert(ASSOCIATED(t0_state))
642 cpassert(ASSOCIATED(t1_state))
643 cpassert(ASSOCIATED(t0_state%wf))
644 cpassert(ASSOCIATED(t1_state%wf))
645 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
646 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
647
648 my_orthogonal_wf = .true.
649 t0 = 0.0_dp
650 t1 = t1_state%dt
651 t2 = t1 + dt
652 CALL qs_rho_get(rho, rho_ao=rho_ao)
653 DO ispin = 1, SIZE(mos)
654 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, &
655 nmo=nmo)
656 CALL cp_fm_scale_and_add(alpha=0.0_dp, &
657 matrix_a=mo_coeff, &
658 matrix_b=t1_state%wf(ispin), &
659 beta=(t2 - t0)/(t1 - t0))
660 ! this copy should be unnecessary
661 CALL cp_fm_scale_and_add(alpha=1.0_dp, &
662 matrix_a=mo_coeff, &
663 beta=(t1 - t2)/(t1 - t0), matrix_b=t0_state%wf(ispin))
664 CALL reorthogonalize_vectors(qs_env, &
665 v_matrix=mo_coeff, &
666 n_col=nmo)
667 CALL calculate_density_matrix(mo_set=mos(ispin), &
668 density_matrix=rho_ao(ispin)%matrix)
669 END DO
670 CALL qs_rho_update_rho(rho, qs_env=qs_env)
671
672 CALL qs_ks_did_change(qs_env%ks_env, &
673 rho_changed=.true.)
674 CASE (wfi_linear_p_method_nr)
675 t0_state => wfi_get_snapshot(wf_history, wf_index=2)
676 t1_state => wfi_get_snapshot(wf_history, wf_index=1)
677 cpassert(ASSOCIATED(t0_state))
678 cpassert(ASSOCIATED(t1_state))
679 IF (do_kpoints) THEN
680 cpassert(ASSOCIATED(t0_state%rho_ao_kp))
681 cpassert(ASSOCIATED(t1_state%rho_ao_kp))
682 ELSE
683 cpassert(ASSOCIATED(t0_state%rho_ao))
684 cpassert(ASSOCIATED(t1_state%rho_ao))
685 END IF
686 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
687 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
688
689 t0 = 0.0_dp
690 t1 = t1_state%dt
691 t2 = t1 + dt
692 IF (do_kpoints) THEN
693 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
694 DO ispin = 1, SIZE(rho_ao_kp, 1)
695 DO img = 1, SIZE(rho_ao_kp, 2)
696 IF (img > SIZE(t0_state%rho_ao_kp, 2) .OR. &
697 img > SIZE(t1_state%rho_ao_kp, 2)) THEN
698 cpwarn("Change in cell neighborlist: might affect quality of initial guess")
699 ELSE
700 CALL dbcsr_add(rho_ao_kp(ispin, img)%matrix, t1_state%rho_ao_kp(ispin, img)%matrix, &
701 alpha_scalar=0.0_dp, beta_scalar=(t2 - t0)/(t1 - t0)) ! this copy should be unnecessary
702 CALL dbcsr_add(rho_ao_kp(ispin, img)%matrix, t0_state%rho_ao_kp(ispin, img)%matrix, &
703 alpha_scalar=1.0_dp, beta_scalar=(t1 - t2)/(t1 - t0))
704 END IF
705 END DO
706 END DO
707 ELSE
708 CALL qs_rho_get(rho, rho_ao=rho_ao)
709 DO ispin = 1, SIZE(rho_ao)
710 CALL dbcsr_add(rho_ao(ispin)%matrix, t1_state%rho_ao(ispin)%matrix, &
711 alpha_scalar=0.0_dp, beta_scalar=(t2 - t0)/(t1 - t0)) ! this copy should be unnecessary
712 CALL dbcsr_add(rho_ao(ispin)%matrix, t0_state%rho_ao(ispin)%matrix, &
713 alpha_scalar=1.0_dp, beta_scalar=(t1 - t2)/(t1 - t0))
714 END DO
715 END IF
716 CALL qs_rho_update_rho(rho, qs_env=qs_env)
717 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
718 CASE (wfi_linear_ps_method_nr)
719 ! wf not calculated, extract with PSC renormalized?
720 ! use wf_linear?
721 cpassert(.NOT. do_kpoints)
722 t0_state => wfi_get_snapshot(wf_history, wf_index=2)
723 t1_state => wfi_get_snapshot(wf_history, wf_index=1)
724 cpassert(ASSOCIATED(t0_state))
725 cpassert(ASSOCIATED(t1_state))
726 cpassert(ASSOCIATED(t0_state%wf))
727 cpassert(ASSOCIATED(t1_state%wf))
728 IF (wf_history%store_overlap) THEN
729 cpassert(ASSOCIATED(t0_state%overlap))
730 cpassert(ASSOCIATED(t1_state%overlap))
731 END IF
732 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
733 IF (nvec >= wf_history%memory_depth) THEN
734 IF ((qs_env%scf_control%max_scf_hist .NE. 0) .AND. (qs_env%scf_control%eps_scf_hist .NE. 0)) THEN
735 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
736 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
737 qs_env%scf_control%outer_scf%have_scf = .false.
738 ELSE IF (qs_env%scf_control%max_scf_hist .NE. 0) THEN
739 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
740 qs_env%scf_control%outer_scf%have_scf = .false.
741 ELSE IF (qs_env%scf_control%eps_scf_hist .NE. 0) THEN
742 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
743 END IF
744 END IF
745
746 my_orthogonal_wf = .true.
747 ! use PS_2=2 PS_1-PS_0
748 ! C_2 comes from using PS_2 as a projector acting on C_1
749 CALL qs_rho_get(rho, rho_ao=rho_ao)
750 DO ispin = 1, SIZE(mos)
751 NULLIFY (mo_coeff, matrix_struct, matrix_struct_new)
752 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
753 CALL cp_fm_get_info(mo_coeff, nrow_global=n, ncol_global=k, &
754 matrix_struct=matrix_struct)
755 CALL cp_fm_struct_create(matrix_struct_new, template_fmstruct=matrix_struct, &
756 nrow_global=k, ncol_global=k)
757 CALL cp_fm_create(csc, matrix_struct_new)
758 CALL cp_fm_struct_release(matrix_struct_new)
759
760 IF (use_overlap) THEN
761 CALL cp_dbcsr_sm_fm_multiply(t0_state%overlap, t1_state%wf(ispin), mo_coeff, k)
762 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), mo_coeff, 0.0_dp, csc)
763 ELSE
764 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), &
765 t1_state%wf(ispin), 0.0_dp, csc)
766 END IF
767 CALL parallel_gemm('N', 'N', n, k, k, 1.0_dp, t0_state%wf(ispin), csc, 0.0_dp, mo_coeff)
768 CALL cp_fm_release(csc)
769 CALL cp_fm_scale_and_add(-1.0_dp, mo_coeff, 2.0_dp, t1_state%wf(ispin))
770 CALL reorthogonalize_vectors(qs_env, &
771 v_matrix=mo_coeff, &
772 n_col=k)
773 CALL calculate_density_matrix(mo_set=mos(ispin), &
774 density_matrix=rho_ao(ispin)%matrix)
775 END DO
776 CALL qs_rho_update_rho(rho, qs_env=qs_env)
777 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
778
779 CASE (wfi_ps_method_nr)
780 cpassert(.NOT. do_kpoints)
781 ! figure out the actual number of vectors to use in the extrapolation:
782 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
783 cpassert(nvec .GT. 0)
784 IF (nvec >= wf_history%memory_depth) THEN
785 IF ((qs_env%scf_control%max_scf_hist .NE. 0) .AND. (qs_env%scf_control%eps_scf_hist .NE. 0)) THEN
786 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
787 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
788 qs_env%scf_control%outer_scf%have_scf = .false.
789 ELSE IF (qs_env%scf_control%max_scf_hist .NE. 0) THEN
790 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
791 qs_env%scf_control%outer_scf%have_scf = .false.
792 ELSE IF (qs_env%scf_control%eps_scf_hist .NE. 0) THEN
793 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
794 END IF
795 END IF
796
797 my_orthogonal_wf = .true.
798 DO ispin = 1, SIZE(mos)
799 NULLIFY (mo_coeff, matrix_struct, matrix_struct_new)
800 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
801 CALL cp_fm_get_info(mo_coeff, nrow_global=n, ncol_global=k, &
802 matrix_struct=matrix_struct)
803 CALL cp_fm_create(fm_tmp, matrix_struct)
804 CALL cp_fm_struct_create(matrix_struct_new, template_fmstruct=matrix_struct, &
805 nrow_global=k, ncol_global=k)
806 CALL cp_fm_create(csc, matrix_struct_new)
807 CALL cp_fm_struct_release(matrix_struct_new)
808 ! first the most recent
809 t1_state => wfi_get_snapshot(wf_history, wf_index=1)
810 CALL cp_fm_to_fm(t1_state%wf(ispin), mo_coeff)
811 alpha = nvec
812 CALL cp_fm_scale(alpha, mo_coeff)
813 CALL qs_rho_get(rho, rho_ao=rho_ao)
814 DO i = 2, nvec
815 t0_state => wfi_get_snapshot(wf_history, wf_index=i)
816 IF (use_overlap) THEN
817 CALL cp_dbcsr_sm_fm_multiply(t0_state%overlap, t1_state%wf(ispin), fm_tmp, k)
818 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), fm_tmp, 0.0_dp, csc)
819 ELSE
820 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), &
821 t1_state%wf(ispin), 0.0_dp, csc)
822 END IF
823 CALL parallel_gemm('N', 'N', n, k, k, 1.0_dp, t0_state%wf(ispin), csc, 0.0_dp, fm_tmp)
824 alpha = -1.0_dp*alpha*real(nvec - i + 1, dp)/real(i, dp)
825 CALL cp_fm_scale_and_add(1.0_dp, mo_coeff, alpha, fm_tmp)
826 END DO
827
828 CALL cp_fm_release(csc)
829 CALL cp_fm_release(fm_tmp)
830 CALL reorthogonalize_vectors(qs_env, &
831 v_matrix=mo_coeff, &
832 n_col=k)
833 CALL calculate_density_matrix(mo_set=mos(ispin), &
834 density_matrix=rho_ao(ispin)%matrix)
835 END DO
836 CALL qs_rho_update_rho(rho, qs_env=qs_env)
837 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
838
839 CASE (wfi_aspc_nr)
840 cpassert(.NOT. do_kpoints)
841 CALL cite_reference(kolafa2004)
842 CALL cite_reference(kuhne2007)
843 ! figure out the actual number of vectors to use in the extrapolation:
844 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
845 cpassert(nvec .GT. 0)
846 IF (nvec >= wf_history%memory_depth) THEN
847 IF ((qs_env%scf_control%max_scf_hist .NE. 0) .AND. &
848 (qs_env%scf_control%eps_scf_hist .NE. 0)) THEN
849 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
850 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
851 qs_env%scf_control%outer_scf%have_scf = .false.
852 ELSE IF (qs_env%scf_control%max_scf_hist .NE. 0) THEN
853 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
854 qs_env%scf_control%outer_scf%have_scf = .false.
855 ELSE IF (qs_env%scf_control%eps_scf_hist .NE. 0) THEN
856 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
857 END IF
858 END IF
859
860 my_orthogonal_wf = .true.
861 CALL qs_rho_get(rho, rho_ao=rho_ao)
862 DO ispin = 1, SIZE(mos)
863 NULLIFY (mo_coeff, matrix_struct, matrix_struct_new)
864 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
865 CALL cp_fm_get_info(mo_coeff, &
866 nrow_global=n, &
867 ncol_global=k, &
868 matrix_struct=matrix_struct)
869 CALL cp_fm_create(fm_tmp, matrix_struct)
870 CALL cp_fm_struct_create(matrix_struct_new, &
871 template_fmstruct=matrix_struct, &
872 nrow_global=k, &
873 ncol_global=k)
874 CALL cp_fm_create(csc, matrix_struct_new)
875 CALL cp_fm_struct_release(matrix_struct_new)
876 ! first the most recent
877 t1_state => wfi_get_snapshot(wf_history, &
878 wf_index=1)
879 CALL cp_fm_to_fm(t1_state%wf(ispin), mo_coeff)
880 alpha = real(4*nvec - 2, kind=dp)/real(nvec + 1, kind=dp)
881 IF ((io_unit > 0) .AND. (print_level > low_print_level)) THEN
882 WRITE (unit=io_unit, fmt="(/,T2,A,/,/,T3,A,I0,/,/,T3,A2,I0,A4,F10.6)") &
883 "Parameters for the always stable predictor-corrector (ASPC) method:", &
884 "ASPC order: ", max(nvec - 2, 0), &
885 "B(", 1, ") = ", alpha
886 END IF
887 CALL cp_fm_scale(alpha, mo_coeff)
888
889 DO i = 2, nvec
890 t0_state => wfi_get_snapshot(wf_history, wf_index=i)
891 IF (use_overlap) THEN
892 CALL cp_dbcsr_sm_fm_multiply(t0_state%overlap, t1_state%wf(ispin), fm_tmp, k)
893 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), fm_tmp, 0.0_dp, csc)
894 ELSE
895 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), &
896 t1_state%wf(ispin), 0.0_dp, csc)
897 END IF
898 CALL parallel_gemm('N', 'N', n, k, k, 1.0_dp, t0_state%wf(ispin), csc, 0.0_dp, fm_tmp)
899 alpha = (-1.0_dp)**(i + 1)*real(i, kind=dp)* &
900 binomial(2*nvec, nvec - i)/binomial(2*nvec - 2, nvec - 1)
901 IF ((io_unit > 0) .AND. (print_level > low_print_level)) THEN
902 WRITE (unit=io_unit, fmt="(T3,A2,I0,A4,F10.6)") &
903 "B(", i, ") = ", alpha
904 END IF
905 CALL cp_fm_scale_and_add(1.0_dp, mo_coeff, alpha, fm_tmp)
906 END DO
907 CALL cp_fm_release(csc)
908 CALL cp_fm_release(fm_tmp)
909 CALL reorthogonalize_vectors(qs_env, &
910 v_matrix=mo_coeff, &
911 n_col=k)
912 CALL calculate_density_matrix(mo_set=mos(ispin), &
913 density_matrix=rho_ao(ispin)%matrix)
914 END DO
915 CALL qs_rho_update_rho(rho, qs_env=qs_env)
916 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
917
918 CASE default
919 CALL cp_abort(__location__, &
920 "Unknown interpolation method: "// &
921 trim(adjustl(cp_to_string(wf_history%interpolation_method_nr))))
922 END SELECT
923 IF (PRESENT(orthogonal_wf)) orthogonal_wf = my_orthogonal_wf
924 CALL cp_print_key_finished_output(io_unit, logger, qs_env%input, &
925 "DFT%SCF%PRINT%PROGRAM_RUN_INFO")
926 CALL timestop(handle)
927 END SUBROUTINE wfi_extrapolate
928
929! **************************************************************************************************
930!> \brief Decides if scf control variables has to changed due
931!> to using a WF extrapolation.
932!> \param qs_env The QS environment
933!> \param nvec ...
934!> \par History
935!> 11.2006 created [TdK]
936!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
937! **************************************************************************************************
938 ELEMENTAL SUBROUTINE wfi_set_history_variables(qs_env, nvec)
939 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
940 INTEGER, INTENT(IN) :: nvec
941
942 IF (nvec >= qs_env%wf_history%memory_depth) THEN
943 IF ((qs_env%scf_control%max_scf_hist .NE. 0) .AND. (qs_env%scf_control%eps_scf_hist .NE. 0)) THEN
944 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
945 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
946 qs_env%scf_control%outer_scf%have_scf = .false.
947 ELSE IF (qs_env%scf_control%max_scf_hist .NE. 0) THEN
948 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
949 qs_env%scf_control%outer_scf%have_scf = .false.
950 ELSE IF (qs_env%scf_control%eps_scf_hist .NE. 0) THEN
951 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
952 qs_env%scf_control%outer_scf%eps_scf = qs_env%scf_control%eps_scf_hist
953 END IF
954 END IF
955
956 END SUBROUTINE wfi_set_history_variables
957
958! **************************************************************************************************
959!> \brief updates the snapshot buffer, taking a new snapshot
960!> \param wf_history the history buffer to update
961!> \param qs_env the qs_env we get the info from
962!> \param dt ...
963!> \par History
964!> 02.2003 created [fawzi]
965!> \author fawzi
966! **************************************************************************************************
967 SUBROUTINE wfi_update(wf_history, qs_env, dt)
968 TYPE(qs_wf_history_type), POINTER :: wf_history
969 TYPE(qs_environment_type), POINTER :: qs_env
970 REAL(kind=dp), INTENT(in) :: dt
971
972 cpassert(ASSOCIATED(wf_history))
973 cpassert(wf_history%ref_count > 0)
974 cpassert(ASSOCIATED(qs_env))
975
976 wf_history%snapshot_count = wf_history%snapshot_count + 1
977 IF (wf_history%memory_depth > 0) THEN
978 wf_history%last_state_index = modulo(wf_history%snapshot_count, &
979 wf_history%memory_depth) + 1
980 CALL wfs_update(snapshot=wf_history%past_states &
981 (wf_history%last_state_index)%snapshot, wf_history=wf_history, &
982 qs_env=qs_env, dt=dt)
983 END IF
984 END SUBROUTINE wfi_update
985
986! **************************************************************************************************
987!> \brief reorthogonalizes the mos
988!> \param qs_env the qs_env in which to orthogonalize
989!> \param v_matrix the vectors to orthogonalize
990!> \param n_col number of column of v to orthogonalize
991!> \par History
992!> 04.2003 created [fawzi]
993!> \author Fawzi Mohamed
994! **************************************************************************************************
995 SUBROUTINE reorthogonalize_vectors(qs_env, v_matrix, n_col)
996 TYPE(qs_environment_type), POINTER :: qs_env
997 TYPE(cp_fm_type), INTENT(IN) :: v_matrix
998 INTEGER, INTENT(in), OPTIONAL :: n_col
999
1000 CHARACTER(len=*), PARAMETER :: routinen = 'reorthogonalize_vectors'
1001
1002 INTEGER :: handle, my_n_col
1003 LOGICAL :: has_unit_metric, &
1004 ortho_contains_cholesky, &
1005 smearing_is_used
1006 TYPE(cp_fm_pool_type), POINTER :: maxao_maxmo_fm_pool
1007 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1008 TYPE(dft_control_type), POINTER :: dft_control
1009 TYPE(qs_matrix_pools_type), POINTER :: mpools
1010 TYPE(qs_scf_env_type), POINTER :: scf_env
1011 TYPE(scf_control_type), POINTER :: scf_control
1012
1013 NULLIFY (scf_env, scf_control, maxao_maxmo_fm_pool, matrix_s, mpools, dft_control)
1014 CALL timeset(routinen, handle)
1015
1016 cpassert(ASSOCIATED(qs_env))
1017
1018 CALL cp_fm_get_info(v_matrix, ncol_global=my_n_col)
1019 IF (PRESENT(n_col)) my_n_col = n_col
1020 CALL get_qs_env(qs_env, mpools=mpools, &
1021 scf_env=scf_env, &
1022 scf_control=scf_control, &
1023 matrix_s=matrix_s, &
1024 dft_control=dft_control)
1025 CALL mpools_get(mpools, maxao_maxmo_fm_pool=maxao_maxmo_fm_pool)
1026 IF (ASSOCIATED(scf_env)) THEN
1027 ortho_contains_cholesky = (scf_env%method /= ot_method_nr) .AND. &
1028 (scf_env%cholesky_method > 0) .AND. &
1029 ASSOCIATED(scf_env%ortho)
1030 ELSE
1031 ortho_contains_cholesky = .false.
1032 END IF
1033
1034 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
1035 smearing_is_used = .false.
1036 IF (dft_control%smear) THEN
1037 smearing_is_used = .true.
1038 END IF
1039
1040 IF (has_unit_metric) THEN
1041 CALL make_basis_simple(v_matrix, my_n_col)
1042 ELSE IF (smearing_is_used) THEN
1043 CALL make_basis_lowdin(vmatrix=v_matrix, ncol=my_n_col, &
1044 matrix_s=matrix_s(1)%matrix)
1045 ELSE IF (ortho_contains_cholesky) THEN
1046 CALL make_basis_cholesky(vmatrix=v_matrix, ncol=my_n_col, &
1047 ortho=scf_env%ortho)
1048 ELSE
1049 CALL make_basis_sm(v_matrix, my_n_col, matrix_s(1)%matrix)
1050 END IF
1051 CALL timestop(handle)
1052 END SUBROUTINE reorthogonalize_vectors
1053
1054! **************************************************************************************************
1055!> \brief purges wf_history retaining only the latest snapshot
1056!> \param qs_env the qs env with the latest result, and that will contain
1057!> the purged wf_history
1058!> \par History
1059!> 05.2016 created [Nico Holmberg]
1060!> \author Nico Holmberg
1061! **************************************************************************************************
1062 SUBROUTINE wfi_purge_history(qs_env)
1063 TYPE(qs_environment_type), POINTER :: qs_env
1064
1065 CHARACTER(len=*), PARAMETER :: routinen = 'wfi_purge_history'
1066
1067 INTEGER :: handle, io_unit, print_level
1068 TYPE(cp_logger_type), POINTER :: logger
1069 TYPE(dft_control_type), POINTER :: dft_control
1070 TYPE(qs_wf_history_type), POINTER :: wf_history
1071
1072 NULLIFY (dft_control, wf_history)
1073
1074 CALL timeset(routinen, handle)
1075 logger => cp_get_default_logger()
1076 print_level = logger%iter_info%print_level
1077 io_unit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%SCF%PRINT%PROGRAM_RUN_INFO", &
1078 extension=".scfLog")
1079
1080 cpassert(ASSOCIATED(qs_env))
1081 cpassert(ASSOCIATED(qs_env%wf_history))
1082 cpassert(qs_env%wf_history%ref_count > 0)
1083 CALL get_qs_env(qs_env, dft_control=dft_control)
1084
1085 SELECT CASE (qs_env%wf_history%interpolation_method_nr)
1086 CASE (wfi_use_guess_method_nr, wfi_use_prev_wf_method_nr, &
1087 wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
1088 wfi_frozen_method_nr)
1089 ! do nothing
1090 CASE (wfi_linear_wf_method_nr, wfi_linear_p_method_nr, &
1091 wfi_linear_ps_method_nr, wfi_ps_method_nr, &
1092 wfi_aspc_nr)
1093 IF (qs_env%wf_history%snapshot_count .GE. 2) THEN
1094 IF (debug_this_module .AND. io_unit > 0) &
1095 WRITE (io_unit, fmt="(T2,A)") "QS| Purging WFN history"
1096 CALL wfi_create(wf_history, interpolation_method_nr= &
1097 dft_control%qs_control%wf_interpolation_method_nr, &
1098 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1099 has_unit_metric=qs_env%has_unit_metric)
1100 CALL set_qs_env(qs_env=qs_env, &
1101 wf_history=wf_history)
1102 CALL wfi_release(wf_history)
1103 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
1104 END IF
1105 CASE DEFAULT
1106 cpabort("Unknown extrapolation method.")
1107 END SELECT
1108 CALL timestop(handle)
1109
1110 END SUBROUTINE wfi_purge_history
1111
1112END MODULE qs_wf_history_methods
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_pool_types::fm_pools_create_fm_vect
Definition cp_fm_pool_types.F:74
cp_fm_pool_types::fm_pools_give_back_fm_vect
Definition cp_fm_pool_types.F:81
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
pw_methods::pw_copy
Definition pw_methods.F:145
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition bibliography.F:36
bibliography::kuhne2007
integer, save, public kuhne2007
Definition bibliography.F:36
bibliography::kolafa2004
integer, save, public kolafa2004
Definition bibliography.F:36
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:233
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:167
cp_fm_basic_linalg::cp_fm_scale
subroutine, public cp_fm_scale(alpha, matrix_a)
scales a matrix matrix_a = alpha * matrix_b
Definition cp_fm_basic_linalg.F:1665
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::wfi_frozen_method_nr
integer, parameter, public wfi_frozen_method_nr
Definition input_constants.F:240
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:240
input_constants::wfi_linear_p_method_nr
integer, parameter, public wfi_linear_p_method_nr
Definition input_constants.F:240
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:240
input_constants::wfi_use_prev_rho_r_method_nr
integer, parameter, public wfi_use_prev_rho_r_method_nr
Definition input_constants.F:240
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:240
input_constants::wfi_use_prev_wf_method_nr
integer, parameter, public wfi_use_prev_wf_method_nr
Definition input_constants.F:240
input_constants::wfi_ps_method_nr
integer, parameter, public wfi_ps_method_nr
Definition input_constants.F:240
input_constants::wfi_aspc_nr
integer, parameter, public wfi_aspc_nr
Definition input_constants.F:240
input_constants::wfi_use_prev_p_method_nr
integer, parameter, public wfi_use_prev_p_method_nr
Definition input_constants.F:240
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::binomial
elemental real(kind=dp) function, public binomial(n, k)
The binomial coefficient n over k for 0 <= k <= n is calculated, otherwise zero is returned.
Definition mathlib.F:206
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1055
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:927
qs_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition qs_matrix_pools.F:139
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::make_basis_simple
subroutine, public make_basis_simple(vmatrix, ncol)
given a set of vectors, return an orthogonal (C^T C == 1) set spanning the same space (notice,...
Definition qs_mo_methods.F:352
qs_mo_methods::make_basis_lowdin
subroutine, public make_basis_lowdin(vmatrix, ncol, matrix_s)
return a set of S orthonormal vectors (C^T S C == 1) where a Loedwin transformation is applied to kee...
Definition qs_mo_methods.F:298
qs_mo_methods::make_basis_cholesky
subroutine, public make_basis_cholesky(vmatrix, ncol, ortho)
return a set of S orthonormal vectors (C^T S C == 1) where the cholesky decomposed form of S is passe...
Definition qs_mo_methods.F:247
qs_mo_methods::make_basis_sm
subroutine, public make_basis_sm(vmatrix, ncol, matrix_s)
returns an S-orthonormal basis v (v^T S v ==1)
Definition qs_mo_methods.F:87
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:377
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_set
subroutine, public qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
...
Definition qs_rho_types.F:308
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_scf_types::ot_method_nr
integer, parameter, public ot_method_nr
Definition qs_scf_types.F:51
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_create_for_kp
subroutine, public wfi_create_for_kp(wf_history)
...
Definition qs_wf_history_methods.F:379
qs_wf_history_methods::wfi_purge_history
subroutine, public wfi_purge_history(qs_env)
purges wf_history retaining only the latest snapshot
Definition qs_wf_history_methods.F:1063
qs_wf_history_methods::wfi_get_method_label
character(len=30) function, public wfi_get_method_label(method_nr)
returns a string describing the interpolation method
Definition qs_wf_history_methods.F:408
qs_wf_history_methods::reorthogonalize_vectors
subroutine, public reorthogonalize_vectors(qs_env, v_matrix, n_col)
reorthogonalizes the mos
Definition qs_wf_history_methods.F:996
qs_wf_history_methods::wfi_update
subroutine, public wfi_update(wf_history, qs_env, dt)
updates the snapshot buffer, taking a new snapshot
Definition qs_wf_history_methods.F:968
qs_wf_history_methods::wfi_extrapolate
subroutine, public wfi_extrapolate(wf_history, qs_env, dt, extrapolation_method_nr, orthogonal_wf)
calculates the new starting state for the scf for the next wf optimization
Definition qs_wf_history_methods.F:456
qs_wf_history_methods::wfi_create
subroutine, public wfi_create(wf_history, interpolation_method_nr, extrapolation_order, has_unit_metric)
...
Definition qs_wf_history_methods.F:296
qs_wf_history_types
interpolate the wavefunctions to speed up the convergence when doing MD
Definition qs_wf_history_types.F:16
qs_wf_history_types::wfi_get_snapshot
type(qs_wf_snapshot_type) function, pointer, public wfi_get_snapshot(wf_history, wf_index)
returns a snapshot, the first being the latest snapshot
Definition qs_wf_history_types.F:205
qs_wf_history_types::wfi_release
subroutine, public wfi_release(wf_history)
releases a wf_history of a wavefunction (see doc/ReferenceCounting.html)
Definition qs_wf_history_types.F:172
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_fm_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:70
cp_fm_pool_types::cp_fm_pool_type
represent a pool of elements with the same structure
Definition cp_fm_pool_types.F:56
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_matrix_pools::qs_matrix_pools_type
container for the pools of matrixes used by qs
Definition qs_matrix_pools.F:66
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
qs_wf_history_types::qs_wf_history_type
keeps track of the previous wavefunctions and can extrapolate them for the next step of md
Definition qs_wf_history_types.F:98
qs_wf_history_types::qs_wf_snapshot_type
represent a past snapshot of the wavefunction. some elements might not be associated (to spare memory...
Definition qs_wf_history_types.F:58
scf_control_types::scf_control_type
Definition scf_control_types.F:124