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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 2000-2026 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_cfm_basic_linalg, ONLY: cp_cfm_column_scale,&
27 cp_cfm_gemm,&
28 cp_cfm_scale_and_add,&
29 cp_cfm_scale_and_add_fm,&
30 cp_cfm_triangular_multiply
31 USE cp_cfm_cholesky, ONLY: cp_cfm_cholesky_decompose
32 USE cp_cfm_diag, ONLY: cp_cfm_heevd
33 USE cp_cfm_types, ONLY: cp_cfm_create,&
34 cp_cfm_release,&
35 cp_cfm_set_all,&
36 cp_cfm_to_cfm,&
37 cp_cfm_to_fm,&
38 cp_cfm_type,&
39 cp_fm_to_cfm
40 USE cp_control_types, ONLY: dft_control_type
41 USE cp_dbcsr_api, ONLY: &
42 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, &
43 dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
44 dbcsr_type_symmetric
45 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
46 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
47 cp_dbcsr_sm_fm_multiply,&
48 dbcsr_allocate_matrix_set,&
49 dbcsr_deallocate_matrix_set
50 USE cp_fm_basic_linalg, ONLY: cp_fm_scale,&
51 cp_fm_scale_and_add
52 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
53 cp_fm_pool_type,&
54 fm_pool_create_fm,&
55 fm_pool_give_back_fm,&
56 fm_pools_create_fm_vect,&
57 fm_pools_give_back_fm_vect
58 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
59 cp_fm_struct_release,&
60 cp_fm_struct_type
61 USE cp_fm_types, ONLY: &
62 copy_info_type, cp_fm_cleanup_copy_general, cp_fm_create, cp_fm_finish_copy_general, &
63 cp_fm_get_info, cp_fm_release, cp_fm_start_copy_general, cp_fm_to_fm, cp_fm_type
64 USE cp_log_handling, ONLY: cp_get_default_logger,&
65 cp_logger_type,&
66 cp_to_string
67 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
68 cp_print_key_unit_nr,&
69 low_print_level
70 USE input_constants, ONLY: &
71 wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, wfi_linear_ps_method_nr, &
72 wfi_linear_wf_method_nr, wfi_ps_method_nr, wfi_use_guess_method_nr, &
73 wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, wfi_use_prev_wf_method_nr
74 USE kinds, ONLY: dp
75 USE kpoint_methods, ONLY: kpoint_density_matrices,&
76 kpoint_density_transform,&
77 kpoint_set_mo_occupation,&
78 rskp_transform
79 USE kpoint_types, ONLY: get_kpoint_info,&
80 kpoint_env_type,&
81 kpoint_type
82 USE mathconstants, ONLY: gaussi,&
83 z_one,&
84 z_zero
85 USE mathlib, ONLY: binomial
86 USE message_passing, ONLY: mp_para_env_type
87 USE parallel_gemm_api, ONLY: parallel_gemm
88 USE pw_env_types, ONLY: pw_env_get,&
89 pw_env_type
90 USE pw_methods, ONLY: pw_copy
91 USE pw_pool_types, ONLY: pw_pool_type
92 USE pw_types, ONLY: pw_c1d_gs_type,&
93 pw_r3d_rs_type
94 USE qs_density_matrices, ONLY: calculate_density_matrix
95 USE qs_environment_types, ONLY: get_qs_env,&
96 qs_environment_type,&
97 set_qs_env
98 USE qs_ks_types, ONLY: qs_ks_did_change
99 USE qs_matrix_pools, ONLY: mpools_get,&
100 qs_matrix_pools_type
101 USE qs_mo_methods, ONLY: make_basis_cholesky,&
102 make_basis_lowdin,&
103 make_basis_simple,&
104 make_basis_sm
105 USE qs_mo_types, ONLY: get_mo_set,&
106 mo_set_type
107 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
108 USE qs_rho_methods, ONLY: qs_rho_update_rho
109 USE qs_rho_types, ONLY: qs_rho_get,&
110 qs_rho_set,&
111 qs_rho_type
112 USE qs_scf_types, ONLY: ot_method_nr,&
113 qs_scf_env_type
114 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
115 qs_wf_snapshot_type,&
116 wfi_get_snapshot,&
117 wfi_release
118 USE scf_control_types, ONLY: scf_control_type
119#include "./base/base_uses.f90"
120
121 IMPLICIT NONE
122 PRIVATE
123
124 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
125 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_wf_history_methods'
126
127 PUBLIC :: wfi_create, wfi_update, wfi_create_for_kp, &
128 wfi_extrapolate, wfi_get_method_label, &
129 reorthogonalize_vectors, wfi_purge_history
130
131CONTAINS
132
133! **************************************************************************************************
134!> \brief allocates and initialize a wavefunction snapshot
135!> \param snapshot the snapshot to create
136!> \par History
137!> 02.2003 created [fawzi]
138!> 02.2005 added wf_mol [MI]
139!> \author fawzi
140! **************************************************************************************************
141 SUBROUTINE wfs_create(snapshot)
142 TYPE(qs_wf_snapshot_type), INTENT(OUT) :: snapshot
143
144 NULLIFY (snapshot%wf, snapshot%rho_r, &
145 snapshot%rho_g, snapshot%rho_ao, snapshot%rho_ao_kp, &
146 snapshot%overlap, snapshot%wf_kp, snapshot%overlap_cfm_kp, &
147 snapshot%rho_frozen)
148 snapshot%dt = 1.0_dp
149 END SUBROUTINE wfs_create
150
151! **************************************************************************************************
152!> \brief updates the given snapshot
153!> \param snapshot the snapshot to be updated
154!> \param wf_history the history
155!> \param qs_env the qs_env that should be snapshotted
156!> \param dt the time of the snapshot (wrt. to the previous snapshot)
157!> \par History
158!> 02.2003 created [fawzi]
159!> 02.2005 added kg_fm_mol_set for KG_GPW [MI]
160!> \author fawzi
161! **************************************************************************************************
162 SUBROUTINE wfs_update(snapshot, wf_history, qs_env, dt)
163 TYPE(qs_wf_snapshot_type), POINTER :: snapshot
164 TYPE(qs_wf_history_type), POINTER :: wf_history
165 TYPE(qs_environment_type), POINTER :: qs_env
166 REAL(KIND=dp), INTENT(in), OPTIONAL :: dt
167
168 CHARACTER(len=*), PARAMETER :: routineN = 'wfs_update'
169
170 INTEGER :: handle, ic, igroup, ik, ikp, img, &
171 indx_ft, ispin, kplocal, nc, nimg, &
172 nkp_all, nkp_grps, nspin_kp, nspins
173 INTEGER, DIMENSION(2) :: kp_range
174 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
175 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
176 LOGICAL :: my_kpgrp
177 REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp
178 TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info_ft
179 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools, ao_mo_pools
180 TYPE(cp_fm_struct_type), POINTER :: ao_ao_struct_ft
181 TYPE(cp_fm_type) :: fmdummy_ft, fmlocal_ft
182 TYPE(cp_fm_type), POINTER :: mo_coeff
183 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
184 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_kp
185 TYPE(dbcsr_type), POINTER :: cmat_ft, rmat_ft, tmpmat_ft
186 TYPE(dft_control_type), POINTER :: dft_control
187 TYPE(kpoint_env_type), POINTER :: kp
188 TYPE(kpoint_type), POINTER :: kpoints
189 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
190 TYPE(mp_para_env_type), POINTER :: para_env_ft
191 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
192 POINTER :: sab_nl
193 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
194 TYPE(pw_env_type), POINTER :: pw_env
195 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
196 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
197 TYPE(qs_matrix_pools_type), POINTER :: mpools_kp
198 TYPE(qs_rho_type), POINTER :: rho
199 TYPE(qs_scf_env_type), POINTER :: scf_env
200
201 CALL timeset(routinen, handle)
202
203 NULLIFY (pw_env, auxbas_pw_pool, ao_mo_pools, ao_ao_fm_pools, dft_control, mos, mo_coeff, &
204 rho, rho_r, rho_g, rho_ao, matrix_s, matrix_s_kp, kpoints, kp, &
205 kp_dist, cell_to_index, xkp, sab_nl, scf_env, mpools_kp, para_env_ft, &
206 rmat_ft, cmat_ft, tmpmat_ft, ao_ao_struct_ft)
207 CALL get_qs_env(qs_env, pw_env=pw_env, &
208 dft_control=dft_control, rho=rho)
209 CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_pools)
210 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
211
212 cpassert(ASSOCIATED(wf_history))
213 cpassert(ASSOCIATED(dft_control))
214 IF (.NOT. ASSOCIATED(snapshot)) THEN
215 ALLOCATE (snapshot)
216 CALL wfs_create(snapshot)
217 END IF
218 cpassert(wf_history%ref_count > 0)
219
220 nspins = dft_control%nspins
221 snapshot%dt = 1.0_dp
222 IF (PRESENT(dt)) snapshot%dt = dt
223 IF (wf_history%store_wf) THEN
224 CALL get_qs_env(qs_env, mos=mos)
225 IF (.NOT. ASSOCIATED(snapshot%wf)) THEN
226 CALL fm_pools_create_fm_vect(ao_mo_pools, snapshot%wf, &
227 name="ws_snap-ws")
228 cpassert(nspins == SIZE(snapshot%wf))
229 END IF
230 DO ispin = 1, nspins
231 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
232 CALL cp_fm_to_fm(mo_coeff, snapshot%wf(ispin))
233 END DO
234 ELSE
235 CALL fm_pools_give_back_fm_vect(ao_mo_pools, snapshot%wf)
236 END IF
237
238 IF (wf_history%store_rho_r) THEN
239 CALL qs_rho_get(rho, rho_r=rho_r)
240 cpassert(ASSOCIATED(rho_r))
241 IF (.NOT. ASSOCIATED(snapshot%rho_r)) THEN
242 ALLOCATE (snapshot%rho_r(nspins))
243 DO ispin = 1, nspins
244 CALL auxbas_pw_pool%create_pw(snapshot%rho_r(ispin))
245 END DO
246 END IF
247 DO ispin = 1, nspins
248 CALL pw_copy(rho_r(ispin), snapshot%rho_r(ispin))
249 END DO
250 ELSE IF (ASSOCIATED(snapshot%rho_r)) THEN
251 DO ispin = 1, SIZE(snapshot%rho_r)
252 CALL auxbas_pw_pool%give_back_pw(snapshot%rho_r(ispin))
253 END DO
254 DEALLOCATE (snapshot%rho_r)
255 END IF
256
257 IF (wf_history%store_rho_g) THEN
258 CALL qs_rho_get(rho, rho_g=rho_g)
259 cpassert(ASSOCIATED(rho_g))
260 IF (.NOT. ASSOCIATED(snapshot%rho_g)) THEN
261 ALLOCATE (snapshot%rho_g(nspins))
262 DO ispin = 1, nspins
263 CALL auxbas_pw_pool%create_pw(snapshot%rho_g(ispin))
264 END DO
265 END IF
266 DO ispin = 1, nspins
267 CALL pw_copy(rho_g(ispin), snapshot%rho_g(ispin))
268 END DO
269 ELSE IF (ASSOCIATED(snapshot%rho_g)) THEN
270 DO ispin = 1, SIZE(snapshot%rho_g)
271 CALL auxbas_pw_pool%give_back_pw(snapshot%rho_g(ispin))
272 END DO
273 DEALLOCATE (snapshot%rho_g)
274 END IF
275
276 IF (ASSOCIATED(snapshot%rho_ao)) THEN ! the sparsity might be different
277 ! (future struct:check)
278 CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao)
279 END IF
280 IF (wf_history%store_rho_ao) THEN
281 CALL qs_rho_get(rho, rho_ao=rho_ao)
282 cpassert(ASSOCIATED(rho_ao))
283
284 CALL dbcsr_allocate_matrix_set(snapshot%rho_ao, nspins)
285 DO ispin = 1, nspins
286 ALLOCATE (snapshot%rho_ao(ispin)%matrix)
287 CALL dbcsr_copy(snapshot%rho_ao(ispin)%matrix, rho_ao(ispin)%matrix)
288 END DO
289 END IF
290
291 IF (ASSOCIATED(snapshot%rho_ao_kp)) THEN ! the sparsity might be different
292 ! (future struct:check)
293 CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao_kp)
294 END IF
295 IF (wf_history%store_rho_ao_kp) THEN
296 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
297 cpassert(ASSOCIATED(rho_ao_kp))
298
299 nimg = dft_control%nimages
300 CALL dbcsr_allocate_matrix_set(snapshot%rho_ao_kp, nspins, nimg)
301 DO ispin = 1, nspins
302 DO img = 1, nimg
303 ALLOCATE (snapshot%rho_ao_kp(ispin, img)%matrix)
304 CALL dbcsr_copy(snapshot%rho_ao_kp(ispin, img)%matrix, &
305 rho_ao_kp(ispin, img)%matrix)
306 END DO
307 END DO
308 END IF
309
310 IF (ASSOCIATED(snapshot%overlap)) THEN ! the sparsity might be different
311 ! (future struct:check)
312 CALL dbcsr_deallocate_matrix(snapshot%overlap)
313 END IF
314 IF (wf_history%store_overlap) THEN
315 CALL get_qs_env(qs_env, matrix_s=matrix_s)
316 cpassert(ASSOCIATED(matrix_s))
317 cpassert(ASSOCIATED(matrix_s(1)%matrix))
318 ALLOCATE (snapshot%overlap)
319 CALL dbcsr_copy(snapshot%overlap, matrix_s(1)%matrix)
320 END IF
321
322 CALL get_qs_env(qs_env, kpoints=kpoints)
323 IF (ASSOCIATED(kpoints)) THEN
324 IF (ASSOCIATED(kpoints%kp_env)) THEN
325 ! --- k-point WFN snapshot: store complex MO coefficients per local k-point ---
326 IF (wf_history%store_wf_kp) THEN
327 CALL get_kpoint_info(kpoints, kp_range=kp_range)
328 kplocal = kp_range(2) - kp_range(1) + 1
329 nspin_kp = SIZE(kpoints%kp_env(1)%kpoint_env%mos, 2)
330 nc = SIZE(kpoints%kp_env(1)%kpoint_env%mos, 1) ! 2=complex, 1=real
331
332 IF (ASSOCIATED(snapshot%wf_kp)) THEN
333 DO ikp = 1, SIZE(snapshot%wf_kp, 1)
334 DO ic = 1, SIZE(snapshot%wf_kp, 2)
335 DO ispin = 1, SIZE(snapshot%wf_kp, 3)
336 CALL cp_fm_release(snapshot%wf_kp(ikp, ic, ispin))
337 END DO
338 END DO
339 END DO
340 DEALLOCATE (snapshot%wf_kp)
341 END IF
342
343 ALLOCATE (snapshot%wf_kp(kplocal, nc, nspin_kp))
344 DO ikp = 1, kplocal
345 kp => kpoints%kp_env(ikp)%kpoint_env
346 DO ispin = 1, nspin_kp
347 DO ic = 1, nc
348 CALL get_mo_set(kp%mos(ic, ispin), mo_coeff=mo_coeff)
349 CALL cp_fm_create(snapshot%wf_kp(ikp, ic, ispin), &
350 mo_coeff%matrix_struct, &
351 name="wfkp_snap")
352 CALL cp_fm_to_fm(mo_coeff, snapshot%wf_kp(ikp, ic, ispin))
353 END DO
354 END DO
355 END DO
356 END IF
357
358 ! --- k-point overlap snapshot: Fourier-transform S(R)→S(k) NOW and store as cfm ---
359 ! This is critical: we MUST transform at snapshot time using the CURRENT neighbor
360 ! list. Storing S(R) and re-transforming later would use a stale neighbor list,
361 ! producing wrong S(k) when the neighbor list changes during MD.
362 IF (wf_history%store_overlap_kp) THEN
363 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s_kp, scf_env=scf_env)
364 CALL get_kpoint_info(kpoints, nkp=nkp_all, xkp=xkp, kp_range=kp_range, &
365 nkp_groups=nkp_grps, kp_dist=kp_dist, &
366 sab_nl=sab_nl, cell_to_index=cell_to_index)
367 kplocal = kp_range(2) - kp_range(1) + 1
368 para_env_ft => kpoints%blacs_env_all%para_env
369
370 ! Allocate dbcsr work matrices for FT (same pattern as do_general_diag_kp)
371 ALLOCATE (rmat_ft, cmat_ft, tmpmat_ft)
372 CALL dbcsr_create(rmat_ft, template=matrix_s_kp(1, 1)%matrix, &
373 matrix_type=dbcsr_type_symmetric)
374 CALL dbcsr_create(cmat_ft, template=matrix_s_kp(1, 1)%matrix, &
375 matrix_type=dbcsr_type_antisymmetric)
376 CALL dbcsr_create(tmpmat_ft, template=matrix_s_kp(1, 1)%matrix, &
377 matrix_type=dbcsr_type_no_symmetry)
378 CALL cp_dbcsr_alloc_block_from_nbl(rmat_ft, sab_nl)
379 CALL cp_dbcsr_alloc_block_from_nbl(cmat_ft, sab_nl)
380
381 ! Get kp-subgroup FM from pool
382 CALL get_kpoint_info(kpoints, mpools=mpools_kp)
383 CALL mpools_get(mpools_kp, ao_ao_fm_pools=ao_ao_fm_pools)
384 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, fmlocal_ft)
385
386 ! Release old snapshot if present
387 IF (ASSOCIATED(snapshot%overlap_cfm_kp)) THEN
388 DO ikp = 1, SIZE(snapshot%overlap_cfm_kp)
389 CALL cp_cfm_release(snapshot%overlap_cfm_kp(ikp))
390 END DO
391 DEALLOCATE (snapshot%overlap_cfm_kp)
392 END IF
393 ALLOCATE (snapshot%overlap_cfm_kp(kplocal))
394
395 CALL cp_fm_get_info(fmlocal_ft, matrix_struct=ao_ao_struct_ft)
396
397 ! Communication info array
398 ALLOCATE (info_ft(kplocal*nkp_grps, 2))
399
400 ! Phase A: Start async FT + redistribute for each k-point
401 indx_ft = 0
402 DO ikp = 1, kplocal
403 DO igroup = 1, nkp_grps
404 ik = kp_dist(1, igroup) + ikp - 1
405 my_kpgrp = (ik >= kp_range(1) .AND. ik <= kp_range(2))
406 indx_ft = indx_ft + 1
407
408 CALL dbcsr_set(rmat_ft, 0.0_dp)
409 CALL dbcsr_set(cmat_ft, 0.0_dp)
410 CALL rskp_transform(rmatrix=rmat_ft, cmatrix=cmat_ft, rsmat=matrix_s_kp, &
411 ispin=1, xkp=xkp(1:3, ik), &
412 cell_to_index=cell_to_index, sab_nl=sab_nl)
413 CALL dbcsr_desymmetrize(rmat_ft, tmpmat_ft)
414 CALL copy_dbcsr_to_fm(tmpmat_ft, scf_env%scf_work1(1))
415 CALL dbcsr_desymmetrize(cmat_ft, tmpmat_ft)
416 CALL copy_dbcsr_to_fm(tmpmat_ft, scf_env%scf_work1(2))
417
418 IF (my_kpgrp) THEN
419 CALL cp_fm_start_copy_general(scf_env%scf_work1(1), fmlocal_ft, &
420 para_env_ft, info_ft(indx_ft, 1))
421 CALL cp_fm_start_copy_general(scf_env%scf_work1(2), fmlocal_ft, &
422 para_env_ft, info_ft(indx_ft, 2))
423 ELSE
424 CALL cp_fm_start_copy_general(scf_env%scf_work1(1), fmdummy_ft, &
425 para_env_ft, info_ft(indx_ft, 1))
426 CALL cp_fm_start_copy_general(scf_env%scf_work1(2), fmdummy_ft, &
427 para_env_ft, info_ft(indx_ft, 2))
428 END IF
429 END DO
430 END DO
431
432 ! Phase B: Finish communication and assemble S(k) as cfm
433 indx_ft = 0
434 DO ikp = 1, kplocal
435 CALL cp_cfm_create(snapshot%overlap_cfm_kp(ikp), ao_ao_struct_ft)
436 CALL cp_cfm_set_all(snapshot%overlap_cfm_kp(ikp), z_zero)
437 DO igroup = 1, nkp_grps
438 ik = kp_dist(1, igroup) + ikp - 1
439 my_kpgrp = (ik >= kp_range(1) .AND. ik <= kp_range(2))
440 indx_ft = indx_ft + 1
441 IF (my_kpgrp) THEN
442 CALL cp_fm_finish_copy_general(fmlocal_ft, info_ft(indx_ft, 1))
443 CALL cp_cfm_scale_and_add_fm(z_zero, snapshot%overlap_cfm_kp(ikp), &
444 z_one, fmlocal_ft)
445 CALL cp_fm_finish_copy_general(fmlocal_ft, info_ft(indx_ft, 2))
446 CALL cp_cfm_scale_and_add_fm(z_one, snapshot%overlap_cfm_kp(ikp), &
447 gaussi, fmlocal_ft)
448 END IF
449 END DO
450 END DO
451
452 ! Cleanup
453 DO indx_ft = 1, kplocal*nkp_grps
454 CALL cp_fm_cleanup_copy_general(info_ft(indx_ft, 1))
455 CALL cp_fm_cleanup_copy_general(info_ft(indx_ft, 2))
456 END DO
457 DEALLOCATE (info_ft)
458 CALL fm_pool_give_back_fm(ao_ao_fm_pools(1)%pool, fmlocal_ft)
459 CALL dbcsr_deallocate_matrix(rmat_ft)
460 CALL dbcsr_deallocate_matrix(cmat_ft)
461 CALL dbcsr_deallocate_matrix(tmpmat_ft)
462 END IF
463 END IF
464 END IF
465
466 IF (wf_history%store_frozen_density) THEN
467 ! do nothing
468 ! CALL deallocate_matrix_set(snapshot%rho_frozen%rho_ao)
469 END IF
470
471 CALL timestop(handle)
472
473 END SUBROUTINE wfs_update
474
475! **************************************************************************************************
476!> \brief ...
477!> \param wf_history ...
478!> \param interpolation_method_nr the tag of the method used for
479!> the extrapolation of the initial density for the next md step
480!> (see qs_wf_history_types:wfi_*_method_nr)
481!> \param extrapolation_order ...
482!> \param has_unit_metric ...
483!> \par History
484!> 02.2003 created [fawzi]
485!> \author fawzi
486! **************************************************************************************************
487 SUBROUTINE wfi_create(wf_history, interpolation_method_nr, extrapolation_order, &
488 has_unit_metric)
489 TYPE(qs_wf_history_type), POINTER :: wf_history
490 INTEGER, INTENT(in) :: interpolation_method_nr, &
491 extrapolation_order
492 LOGICAL, INTENT(IN) :: has_unit_metric
493
494 CHARACTER(len=*), PARAMETER :: routinen = 'wfi_create'
495
496 INTEGER :: handle, i
497
498 CALL timeset(routinen, handle)
499
500 ALLOCATE (wf_history)
501 wf_history%ref_count = 1
502 wf_history%memory_depth = 0
503 wf_history%snapshot_count = 0
504 wf_history%last_state_index = 1
505 wf_history%store_wf = .false.
506 wf_history%store_rho_r = .false.
507 wf_history%store_rho_g = .false.
508 wf_history%store_rho_ao = .false.
509 wf_history%store_rho_ao_kp = .false.
510 wf_history%store_overlap = .false.
511 wf_history%store_wf_kp = .false.
512 wf_history%store_overlap_kp = .false.
513 wf_history%store_frozen_density = .false.
514 NULLIFY (wf_history%past_states)
515
516 wf_history%interpolation_method_nr = interpolation_method_nr
517
518 SELECT CASE (wf_history%interpolation_method_nr)
519 CASE (wfi_use_guess_method_nr)
520 wf_history%memory_depth = 0
521 CASE (wfi_use_prev_wf_method_nr)
522 wf_history%memory_depth = 0
523 CASE (wfi_use_prev_p_method_nr)
524 wf_history%memory_depth = 1
525 wf_history%store_rho_ao = .true.
526 CASE (wfi_use_prev_rho_r_method_nr)
527 wf_history%memory_depth = 1
528 wf_history%store_rho_ao = .true.
529 CASE (wfi_linear_wf_method_nr)
530 wf_history%memory_depth = 2
531 wf_history%store_wf = .true.
532 CASE (wfi_linear_p_method_nr)
533 wf_history%memory_depth = 2
534 wf_history%store_rho_ao = .true.
535 CASE (wfi_linear_ps_method_nr)
536 wf_history%memory_depth = 2
537 wf_history%store_wf = .true.
538 IF (.NOT. has_unit_metric) wf_history%store_overlap = .true.
539 CASE (wfi_ps_method_nr)
540 CALL cite_reference(vandevondele2005a)
541 wf_history%memory_depth = extrapolation_order + 1
542 wf_history%store_wf = .true.
543 wf_history%store_wf_kp = .true.
544 IF (.NOT. has_unit_metric) THEN
545 wf_history%store_overlap = .true.
546 wf_history%store_overlap_kp = .true.
547 END IF
548 CASE (wfi_frozen_method_nr)
549 wf_history%memory_depth = 1
550 wf_history%store_frozen_density = .true.
551 CASE (wfi_aspc_nr)
552 wf_history%memory_depth = extrapolation_order + 2
553 wf_history%store_wf = .true.
554 wf_history%store_wf_kp = .true.
555 IF (.NOT. has_unit_metric) THEN
556 wf_history%store_overlap = .true.
557 wf_history%store_overlap_kp = .true.
558 END IF
559 CASE default
560 CALL cp_abort(__location__, &
561 "Unknown interpolation method: "// &
562 trim(adjustl(cp_to_string(interpolation_method_nr))))
563 wf_history%interpolation_method_nr = wfi_use_prev_rho_r_method_nr
564 END SELECT
565 ALLOCATE (wf_history%past_states(wf_history%memory_depth))
566
567 DO i = 1, SIZE(wf_history%past_states)
568 NULLIFY (wf_history%past_states(i)%snapshot)
569 END DO
570
571 CALL timestop(handle)
572 END SUBROUTINE wfi_create
573
574! **************************************************************************************************
575!> \brief Adapts wf_history storage flags for k-point calculations.
576!> For ASPC, switches from Gamma WFN storage to k-point WFN storage.
577!> Other WFN-based methods remain blocked.
578!> \param wf_history ...
579!> \par History
580!> 06.2015 created [jhu]
581!> \author jhu
582! **************************************************************************************************
583 SUBROUTINE wfi_create_for_kp(wf_history)
584 TYPE(qs_wf_history_type), POINTER :: wf_history
585
586 cpassert(ASSOCIATED(wf_history))
587 IF (wf_history%store_rho_ao) THEN
588 wf_history%store_rho_ao_kp = .true.
589 wf_history%store_rho_ao = .false.
590 END IF
591 ! KP-compatible PS and ASPC: switch from Gamma WFN storage to KP WFN storage
592 IF (wf_history%store_wf_kp) THEN
593 wf_history%store_wf = .false.
594 wf_history%store_overlap = .false.
595 ! store_wf_kp and store_overlap_kp remain TRUE
596 ELSE
597 ! Linear methods (except LINEAR_P) are still blocked
598 IF (wf_history%store_wf .OR. wf_history%store_overlap) THEN
599 cpabort("Linear WFN-based extrapolation methods not implemented for k-points.")
600 END IF
601 END IF
602 IF (wf_history%store_frozen_density) THEN
603 cpabort("Frozen density initialization method not possible for kpoints.")
604 END IF
605
606 END SUBROUTINE wfi_create_for_kp
607
608! **************************************************************************************************
609!> \brief returns a string describing the interpolation method
610!> \param method_nr ...
611!> \return ...
612!> \par History
613!> 02.2003 created [fawzi]
614!> \author fawzi
615! **************************************************************************************************
616 FUNCTION wfi_get_method_label(method_nr) RESULT(res)
617 INTEGER, INTENT(in) :: method_nr
618 CHARACTER(len=30) :: res
619
620 res = "unknown"
621 SELECT CASE (method_nr)
622 CASE (wfi_use_prev_p_method_nr)
623 res = "previous_p"
624 CASE (wfi_use_prev_wf_method_nr)
625 res = "previous_wf"
626 CASE (wfi_use_prev_rho_r_method_nr)
627 res = "previous_rho_r"
628 CASE (wfi_use_guess_method_nr)
629 res = "initial_guess"
630 CASE (wfi_linear_wf_method_nr)
631 res = "mo linear"
632 CASE (wfi_linear_p_method_nr)
633 res = "P linear"
634 CASE (wfi_linear_ps_method_nr)
635 res = "PS linear"
636 CASE (wfi_ps_method_nr)
637 res = "PS Nth order"
638 CASE (wfi_frozen_method_nr)
639 res = "frozen density approximation"
640 CASE (wfi_aspc_nr)
641 res = "ASPC"
642 CASE default
643 CALL cp_abort(__location__, &
644 "Unknown interpolation method: "// &
645 trim(adjustl(cp_to_string(method_nr))))
646 END SELECT
647 END FUNCTION wfi_get_method_label
648
649! **************************************************************************************************
650!> \brief calculates the new starting state for the scf for the next
651!> wf optimization
652!> \param wf_history the previous history needed to extrapolate
653!> \param qs_env the qs env with the latest result, and that will contain
654!> the new starting state
655!> \param dt the time at which to extrapolate (wrt. to the last snapshot)
656!> \param extrapolation_method_nr returns the extrapolation method used
657!> \param orthogonal_wf ...
658!> \par History
659!> 02.2003 created [fawzi]
660!> 11.2003 Joost VandeVondele : Implemented Nth order PS extrapolation
661!> \author fawzi
662! **************************************************************************************************
663 SUBROUTINE wfi_extrapolate(wf_history, qs_env, dt, extrapolation_method_nr, &
664 orthogonal_wf)
665 TYPE(qs_wf_history_type), POINTER :: wf_history
666 TYPE(qs_environment_type), POINTER :: qs_env
667 REAL(kind=dp), INTENT(IN) :: dt
668 INTEGER, INTENT(OUT), OPTIONAL :: extrapolation_method_nr
669 LOGICAL, INTENT(OUT), OPTIONAL :: orthogonal_wf
670
671 CHARACTER(len=*), PARAMETER :: routinen = 'wfi_extrapolate'
672
673 INTEGER :: actual_extrapolation_method_nr, handle, &
674 i, img, io_unit, ispin, k, n, nmo, &
675 nvec, print_level
676 LOGICAL :: do_kpoints, my_orthogonal_wf, use_overlap
677 REAL(kind=dp) :: alpha, t0, t1, t2
678 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
679 TYPE(cp_fm_struct_type), POINTER :: matrix_struct, matrix_struct_new
680 TYPE(cp_fm_type) :: csc, fm_tmp
681 TYPE(cp_fm_type), POINTER :: mo_coeff
682 TYPE(cp_logger_type), POINTER :: logger
683 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao, rho_frozen_ao
684 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
685 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
686 TYPE(qs_rho_type), POINTER :: rho
687 TYPE(qs_wf_snapshot_type), POINTER :: t0_state, t1_state
688
689 NULLIFY (mos, ao_mo_fm_pools, t0_state, t1_state, mo_coeff, &
690 rho, rho_ao, rho_frozen_ao)
691
692 use_overlap = wf_history%store_overlap
693
694 CALL timeset(routinen, handle)
695 logger => cp_get_default_logger()
696 print_level = logger%iter_info%print_level
697 io_unit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%SCF%PRINT%PROGRAM_RUN_INFO", &
698 extension=".scfLog")
699
700 cpassert(ASSOCIATED(wf_history))
701 cpassert(wf_history%ref_count > 0)
702 cpassert(ASSOCIATED(qs_env))
703 CALL get_qs_env(qs_env, mos=mos, rho=rho, do_kpoints=do_kpoints)
704 CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_fm_pools)
705 ! chooses the method for this extrapolation
706 IF (wf_history%snapshot_count < 1) THEN
707 actual_extrapolation_method_nr = wfi_use_guess_method_nr
708 ELSE
709 actual_extrapolation_method_nr = wf_history%interpolation_method_nr
710 END IF
711
712 SELECT CASE (actual_extrapolation_method_nr)
713 CASE (wfi_linear_wf_method_nr)
714 IF (wf_history%snapshot_count < 2) THEN
715 actual_extrapolation_method_nr = wfi_use_prev_wf_method_nr
716 END IF
717 CASE (wfi_linear_p_method_nr)
718 IF (wf_history%snapshot_count < 2) THEN
719 actual_extrapolation_method_nr = wfi_use_prev_wf_method_nr
720 END IF
721 CASE (wfi_linear_ps_method_nr)
722 IF (wf_history%snapshot_count < 2) THEN
723 actual_extrapolation_method_nr = wfi_use_prev_wf_method_nr
724 END IF
725 END SELECT
726
727 IF (PRESENT(extrapolation_method_nr)) &
728 extrapolation_method_nr = actual_extrapolation_method_nr
729 my_orthogonal_wf = .false.
730
731 SELECT CASE (actual_extrapolation_method_nr)
732 CASE (wfi_frozen_method_nr)
733 cpassert(.NOT. do_kpoints)
734 t0_state => wfi_get_snapshot(wf_history, wf_index=1)
735 cpassert(ASSOCIATED(t0_state%rho_frozen))
736
737 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
738 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
739
740 CALL qs_rho_get(t0_state%rho_frozen, rho_ao=rho_frozen_ao)
741 CALL qs_rho_get(rho, rho_ao=rho_ao)
742 DO ispin = 1, SIZE(rho_frozen_ao)
743 CALL dbcsr_copy(rho_ao(ispin)%matrix, &
744 rho_frozen_ao(ispin)%matrix, &
745 keep_sparsity=.true.)
746 END DO
747 !FM updating rho_ao directly with t0_state%rho_ao would have the
748 !FM wrong matrix structure
749 CALL qs_rho_update_rho(rho, qs_env=qs_env)
750 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
751
752 my_orthogonal_wf = .false.
753 CASE (wfi_use_prev_rho_r_method_nr)
754 t0_state => wfi_get_snapshot(wf_history, wf_index=1)
755 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
756 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
757 IF (do_kpoints) THEN
758 cpassert(ASSOCIATED(t0_state%rho_ao_kp))
759 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
760 DO ispin = 1, SIZE(t0_state%rho_ao_kp, 1)
761 DO img = 1, SIZE(t0_state%rho_ao_kp, 2)
762 IF (img > SIZE(rho_ao_kp, 2)) THEN
763 cpwarn("Change in cell neighborlist: might affect quality of initial guess")
764 ELSE
765 CALL dbcsr_copy(rho_ao_kp(ispin, img)%matrix, &
766 t0_state%rho_ao_kp(ispin, img)%matrix, &
767 keep_sparsity=.true.)
768 END IF
769 END DO
770 END DO
771 ELSE
772 cpassert(ASSOCIATED(t0_state%rho_ao))
773 CALL qs_rho_get(rho, rho_ao=rho_ao)
774 DO ispin = 1, SIZE(t0_state%rho_ao)
775 CALL dbcsr_copy(rho_ao(ispin)%matrix, &
776 t0_state%rho_ao(ispin)%matrix, &
777 keep_sparsity=.true.)
778 END DO
779 END IF
780 ! Why is rho_g valid at this point ?
781 CALL qs_rho_set(rho, rho_g_valid=.true.)
782
783 ! does nothing
784 CASE (wfi_use_prev_wf_method_nr)
785 my_orthogonal_wf = .true.
786 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
787 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
788
789 IF (do_kpoints) THEN
790 CALL wfi_use_prev_wf_kp(qs_env, io_unit, print_level)
791 ELSE
792 CALL qs_rho_get(rho, rho_ao=rho_ao)
793 DO ispin = 1, SIZE(mos)
794 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
795 CALL reorthogonalize_vectors(qs_env, v_matrix=mo_coeff, n_col=nmo)
796 CALL calculate_density_matrix(mo_set=mos(ispin), density_matrix=rho_ao(ispin)%matrix)
797 END DO
798 CALL qs_rho_update_rho(rho, qs_env=qs_env)
799 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
800 END IF
801
802 CASE (wfi_use_prev_p_method_nr)
803 t0_state => wfi_get_snapshot(wf_history, wf_index=1)
804 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
805 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
806 IF (do_kpoints) THEN
807 cpassert(ASSOCIATED(t0_state%rho_ao_kp))
808 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
809 DO ispin = 1, SIZE(t0_state%rho_ao_kp, 1)
810 DO img = 1, SIZE(t0_state%rho_ao_kp, 2)
811 IF (img > SIZE(rho_ao_kp, 2)) THEN
812 cpwarn("Change in cell neighborlist: might affect quality of initial guess")
813 ELSE
814 CALL dbcsr_copy(rho_ao_kp(ispin, img)%matrix, &
815 t0_state%rho_ao_kp(ispin, img)%matrix, &
816 keep_sparsity=.true.)
817 END IF
818 END DO
819 END DO
820 ELSE
821 cpassert(ASSOCIATED(t0_state%rho_ao))
822 CALL qs_rho_get(rho, rho_ao=rho_ao)
823 DO ispin = 1, SIZE(t0_state%rho_ao)
824 CALL dbcsr_copy(rho_ao(ispin)%matrix, &
825 t0_state%rho_ao(ispin)%matrix, &
826 keep_sparsity=.true.)
827 END DO
828 END IF
829 !FM updating rho_ao directly with t0_state%rho_ao would have the
830 !FM wrong matrix structure
831 CALL qs_rho_update_rho(rho, qs_env=qs_env)
832 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
833
834 CASE (wfi_use_guess_method_nr)
835 !FM more clean to do it here, but it
836 !FM might need to read a file (restart) and thus globenv
837 !FM I do not want globenv here, thus done by the caller
838 !FM (btw. it also needs the eigensolver, and unless you relocate it
839 !FM gives circular dependencies)
840 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
841 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
842 CASE (wfi_linear_wf_method_nr)
843 cpassert(.NOT. do_kpoints)
844 t0_state => wfi_get_snapshot(wf_history, wf_index=2)
845 t1_state => wfi_get_snapshot(wf_history, wf_index=1)
846 cpassert(ASSOCIATED(t0_state))
847 cpassert(ASSOCIATED(t1_state))
848 cpassert(ASSOCIATED(t0_state%wf))
849 cpassert(ASSOCIATED(t1_state%wf))
850 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
851 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
852
853 my_orthogonal_wf = .true.
854 t0 = 0.0_dp
855 t1 = t1_state%dt
856 t2 = t1 + dt
857 CALL qs_rho_get(rho, rho_ao=rho_ao)
858 DO ispin = 1, SIZE(mos)
859 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, &
860 nmo=nmo)
861 CALL cp_fm_scale_and_add(alpha=0.0_dp, &
862 matrix_a=mo_coeff, &
863 matrix_b=t1_state%wf(ispin), &
864 beta=(t2 - t0)/(t1 - t0))
865 ! this copy should be unnecessary
866 CALL cp_fm_scale_and_add(alpha=1.0_dp, &
867 matrix_a=mo_coeff, &
868 beta=(t1 - t2)/(t1 - t0), matrix_b=t0_state%wf(ispin))
869 CALL reorthogonalize_vectors(qs_env, &
870 v_matrix=mo_coeff, &
871 n_col=nmo)
872 CALL calculate_density_matrix(mo_set=mos(ispin), &
873 density_matrix=rho_ao(ispin)%matrix)
874 END DO
875 CALL qs_rho_update_rho(rho, qs_env=qs_env)
876
877 CALL qs_ks_did_change(qs_env%ks_env, &
878 rho_changed=.true.)
879 CASE (wfi_linear_p_method_nr)
880 t0_state => wfi_get_snapshot(wf_history, wf_index=2)
881 t1_state => wfi_get_snapshot(wf_history, wf_index=1)
882 cpassert(ASSOCIATED(t0_state))
883 cpassert(ASSOCIATED(t1_state))
884 IF (do_kpoints) THEN
885 cpassert(ASSOCIATED(t0_state%rho_ao_kp))
886 cpassert(ASSOCIATED(t1_state%rho_ao_kp))
887 ELSE
888 cpassert(ASSOCIATED(t0_state%rho_ao))
889 cpassert(ASSOCIATED(t1_state%rho_ao))
890 END IF
891 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
892 CALL wfi_set_history_variables(qs_env=qs_env, nvec=nvec)
893
894 t0 = 0.0_dp
895 t1 = t1_state%dt
896 t2 = t1 + dt
897 IF (do_kpoints) THEN
898 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
899 DO ispin = 1, SIZE(rho_ao_kp, 1)
900 DO img = 1, SIZE(rho_ao_kp, 2)
901 IF (img > SIZE(t0_state%rho_ao_kp, 2) .OR. &
902 img > SIZE(t1_state%rho_ao_kp, 2)) THEN
903 cpwarn("Change in cell neighborlist: might affect quality of initial guess")
904 ELSE
905 CALL dbcsr_add(rho_ao_kp(ispin, img)%matrix, t1_state%rho_ao_kp(ispin, img)%matrix, &
906 alpha_scalar=0.0_dp, beta_scalar=(t2 - t0)/(t1 - t0)) ! this copy should be unnecessary
907 CALL dbcsr_add(rho_ao_kp(ispin, img)%matrix, t0_state%rho_ao_kp(ispin, img)%matrix, &
908 alpha_scalar=1.0_dp, beta_scalar=(t1 - t2)/(t1 - t0))
909 END IF
910 END DO
911 END DO
912 ELSE
913 CALL qs_rho_get(rho, rho_ao=rho_ao)
914 DO ispin = 1, SIZE(rho_ao)
915 CALL dbcsr_add(rho_ao(ispin)%matrix, t1_state%rho_ao(ispin)%matrix, &
916 alpha_scalar=0.0_dp, beta_scalar=(t2 - t0)/(t1 - t0)) ! this copy should be unnecessary
917 CALL dbcsr_add(rho_ao(ispin)%matrix, t0_state%rho_ao(ispin)%matrix, &
918 alpha_scalar=1.0_dp, beta_scalar=(t1 - t2)/(t1 - t0))
919 END DO
920 END IF
921 CALL qs_rho_update_rho(rho, qs_env=qs_env)
922 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
923 CASE (wfi_linear_ps_method_nr)
924 ! wf not calculated, extract with PSC renormalized?
925 ! use wf_linear?
926 cpassert(.NOT. do_kpoints)
927 t0_state => wfi_get_snapshot(wf_history, wf_index=2)
928 t1_state => wfi_get_snapshot(wf_history, wf_index=1)
929 cpassert(ASSOCIATED(t0_state))
930 cpassert(ASSOCIATED(t1_state))
931 cpassert(ASSOCIATED(t0_state%wf))
932 cpassert(ASSOCIATED(t1_state%wf))
933 IF (wf_history%store_overlap) THEN
934 cpassert(ASSOCIATED(t0_state%overlap))
935 cpassert(ASSOCIATED(t1_state%overlap))
936 END IF
937 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
938 IF (nvec >= wf_history%memory_depth) THEN
939 IF ((qs_env%scf_control%max_scf_hist /= 0) .AND. (qs_env%scf_control%eps_scf_hist /= 0)) THEN
940 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
941 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
942 qs_env%scf_control%outer_scf%have_scf = .false.
943 ELSE IF (qs_env%scf_control%max_scf_hist /= 0) THEN
944 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
945 qs_env%scf_control%outer_scf%have_scf = .false.
946 ELSE IF (qs_env%scf_control%eps_scf_hist /= 0) THEN
947 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
948 END IF
949 END IF
950
951 my_orthogonal_wf = .true.
952 ! use PS_2=2 PS_1-PS_0
953 ! C_2 comes from using PS_2 as a projector acting on C_1
954 CALL qs_rho_get(rho, rho_ao=rho_ao)
955 DO ispin = 1, SIZE(mos)
956 NULLIFY (mo_coeff, matrix_struct, matrix_struct_new)
957 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
958 CALL cp_fm_get_info(mo_coeff, nrow_global=n, ncol_global=k, &
959 matrix_struct=matrix_struct)
960 CALL cp_fm_struct_create(matrix_struct_new, template_fmstruct=matrix_struct, &
961 nrow_global=k, ncol_global=k)
962 CALL cp_fm_create(csc, matrix_struct_new)
963 CALL cp_fm_struct_release(matrix_struct_new)
964
965 IF (use_overlap) THEN
966 CALL cp_dbcsr_sm_fm_multiply(t0_state%overlap, t1_state%wf(ispin), mo_coeff, k)
967 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), mo_coeff, 0.0_dp, csc)
968 ELSE
969 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), &
970 t1_state%wf(ispin), 0.0_dp, csc)
971 END IF
972 CALL parallel_gemm('N', 'N', n, k, k, 1.0_dp, t0_state%wf(ispin), csc, 0.0_dp, mo_coeff)
973 CALL cp_fm_release(csc)
974 CALL cp_fm_scale_and_add(-1.0_dp, mo_coeff, 2.0_dp, t1_state%wf(ispin))
975 CALL reorthogonalize_vectors(qs_env, &
976 v_matrix=mo_coeff, &
977 n_col=k)
978 CALL calculate_density_matrix(mo_set=mos(ispin), &
979 density_matrix=rho_ao(ispin)%matrix)
980 END DO
981 CALL qs_rho_update_rho(rho, qs_env=qs_env)
982 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
983
984 CASE (wfi_ps_method_nr)
985 ! figure out the actual number of vectors to use in the extrapolation:
986 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
987 cpassert(nvec > 0)
988 IF (nvec >= wf_history%memory_depth) THEN
989 IF ((qs_env%scf_control%max_scf_hist /= 0) .AND. (qs_env%scf_control%eps_scf_hist /= 0)) THEN
990 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
991 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
992 qs_env%scf_control%outer_scf%have_scf = .false.
993 ELSE IF (qs_env%scf_control%max_scf_hist /= 0) THEN
994 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
995 qs_env%scf_control%outer_scf%have_scf = .false.
996 ELSE IF (qs_env%scf_control%eps_scf_hist /= 0) THEN
997 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
998 END IF
999 END IF
1000
1001 IF (do_kpoints) THEN
1002 CALL wfi_extrapolate_ps_aspc_kp(wf_history, qs_env, nvec, io_unit, print_level)
1003 my_orthogonal_wf = .true.
1004 ELSE
1005 my_orthogonal_wf = .true.
1006 DO ispin = 1, SIZE(mos)
1007 NULLIFY (mo_coeff, matrix_struct, matrix_struct_new)
1008 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
1009 CALL cp_fm_get_info(mo_coeff, nrow_global=n, ncol_global=k, &
1010 matrix_struct=matrix_struct)
1011 CALL cp_fm_create(fm_tmp, matrix_struct)
1012 CALL cp_fm_struct_create(matrix_struct_new, template_fmstruct=matrix_struct, &
1013 nrow_global=k, ncol_global=k)
1014 CALL cp_fm_create(csc, matrix_struct_new)
1015 CALL cp_fm_struct_release(matrix_struct_new)
1016 ! first the most recent
1017 t1_state => wfi_get_snapshot(wf_history, wf_index=1)
1018 CALL cp_fm_to_fm(t1_state%wf(ispin), mo_coeff)
1019 alpha = nvec
1020 CALL cp_fm_scale(alpha, mo_coeff)
1021 CALL qs_rho_get(rho, rho_ao=rho_ao)
1022 DO i = 2, nvec
1023 t0_state => wfi_get_snapshot(wf_history, wf_index=i)
1024 IF (use_overlap) THEN
1025 CALL cp_dbcsr_sm_fm_multiply(t0_state%overlap, t1_state%wf(ispin), fm_tmp, k)
1026 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), fm_tmp, 0.0_dp, csc)
1027 ELSE
1028 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), &
1029 t1_state%wf(ispin), 0.0_dp, csc)
1030 END IF
1031 CALL parallel_gemm('N', 'N', n, k, k, 1.0_dp, t0_state%wf(ispin), csc, 0.0_dp, fm_tmp)
1032 alpha = -1.0_dp*alpha*real(nvec - i + 1, dp)/real(i, dp)
1033 CALL cp_fm_scale_and_add(1.0_dp, mo_coeff, alpha, fm_tmp)
1034 END DO
1035
1036 CALL cp_fm_release(csc)
1037 CALL cp_fm_release(fm_tmp)
1038 CALL reorthogonalize_vectors(qs_env, &
1039 v_matrix=mo_coeff, &
1040 n_col=k)
1041 CALL calculate_density_matrix(mo_set=mos(ispin), &
1042 density_matrix=rho_ao(ispin)%matrix)
1043 END DO
1044 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1045 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1046 END IF
1047
1048 CASE (wfi_aspc_nr)
1049 CALL cite_reference(kolafa2004)
1050 CALL cite_reference(kuhne2007)
1051 ! figure out the actual number of vectors to use in the extrapolation:
1052 nvec = min(wf_history%memory_depth, wf_history%snapshot_count)
1053 cpassert(nvec > 0)
1054 IF (nvec >= wf_history%memory_depth) THEN
1055 IF ((qs_env%scf_control%max_scf_hist /= 0) .AND. &
1056 (qs_env%scf_control%eps_scf_hist /= 0)) THEN
1057 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
1058 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
1059 qs_env%scf_control%outer_scf%have_scf = .false.
1060 ELSE IF (qs_env%scf_control%max_scf_hist /= 0) THEN
1061 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
1062 qs_env%scf_control%outer_scf%have_scf = .false.
1063 ELSE IF (qs_env%scf_control%eps_scf_hist /= 0) THEN
1064 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
1065 END IF
1066 END IF
1067
1068 IF (do_kpoints) THEN
1069 CALL wfi_extrapolate_ps_aspc_kp(wf_history, qs_env, nvec, io_unit, print_level)
1070 my_orthogonal_wf = .true.
1071 ELSE
1072 my_orthogonal_wf = .true.
1073 CALL qs_rho_get(rho, rho_ao=rho_ao)
1074 DO ispin = 1, SIZE(mos)
1075 NULLIFY (mo_coeff, matrix_struct, matrix_struct_new)
1076 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
1077 CALL cp_fm_get_info(mo_coeff, &
1078 nrow_global=n, &
1079 ncol_global=k, &
1080 matrix_struct=matrix_struct)
1081 CALL cp_fm_create(fm_tmp, matrix_struct, set_zero=.true.)
1082 CALL cp_fm_struct_create(matrix_struct_new, &
1083 template_fmstruct=matrix_struct, &
1084 nrow_global=k, &
1085 ncol_global=k)
1086 CALL cp_fm_create(csc, matrix_struct_new, set_zero=.true.)
1087 CALL cp_fm_struct_release(matrix_struct_new)
1088 ! first the most recent
1089 t1_state => wfi_get_snapshot(wf_history, &
1090 wf_index=1)
1091 CALL cp_fm_to_fm(t1_state%wf(ispin), mo_coeff)
1092 alpha = real(4*nvec - 2, kind=dp)/real(nvec + 1, kind=dp)
1093 IF ((io_unit > 0) .AND. (print_level > low_print_level)) THEN
1094 WRITE (unit=io_unit, fmt="(/,T2,A,/,/,T3,A,I0,/,/,T3,A2,I0,A4,F10.6)") &
1095 "Parameters for the always stable predictor-corrector (ASPC) method:", &
1096 "ASPC order: ", max(nvec - 2, 0), &
1097 "B(", 1, ") = ", alpha
1098 END IF
1099 CALL cp_fm_scale(alpha, mo_coeff)
1100
1101 DO i = 2, nvec
1102 t0_state => wfi_get_snapshot(wf_history, wf_index=i)
1103 IF (use_overlap) THEN
1104 CALL cp_dbcsr_sm_fm_multiply(t0_state%overlap, t1_state%wf(ispin), fm_tmp, k)
1105 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), fm_tmp, 0.0_dp, csc)
1106 ELSE
1107 CALL parallel_gemm('T', 'N', k, k, n, 1.0_dp, t0_state%wf(ispin), &
1108 t1_state%wf(ispin), 0.0_dp, csc)
1109 END IF
1110 CALL parallel_gemm('N', 'N', n, k, k, 1.0_dp, t0_state%wf(ispin), csc, 0.0_dp, fm_tmp)
1111 alpha = (-1.0_dp)**(i + 1)*real(i, kind=dp)* &
1112 binomial(2*nvec, nvec - i)/binomial(2*nvec - 2, nvec - 1)
1113 IF ((io_unit > 0) .AND. (print_level > low_print_level)) THEN
1114 WRITE (unit=io_unit, fmt="(T3,A2,I0,A4,F10.6)") &
1115 "B(", i, ") = ", alpha
1116 END IF
1117 CALL cp_fm_scale_and_add(1.0_dp, mo_coeff, alpha, fm_tmp)
1118 END DO
1119 CALL cp_fm_release(csc)
1120 CALL cp_fm_release(fm_tmp)
1121 CALL reorthogonalize_vectors(qs_env, &
1122 v_matrix=mo_coeff, &
1123 n_col=k)
1124 CALL calculate_density_matrix(mo_set=mos(ispin), &
1125 density_matrix=rho_ao(ispin)%matrix)
1126 END DO
1127 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1128 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1129 END IF ! do_kpoints
1130
1131 CASE default
1132 CALL cp_abort(__location__, &
1133 "Unknown interpolation method: "// &
1134 trim(adjustl(cp_to_string(wf_history%interpolation_method_nr))))
1135 END SELECT
1136 IF (PRESENT(orthogonal_wf)) orthogonal_wf = my_orthogonal_wf
1137 CALL cp_print_key_finished_output(io_unit, logger, qs_env%input, &
1138 "DFT%SCF%PRINT%PROGRAM_RUN_INFO")
1139 CALL timestop(handle)
1140 END SUBROUTINE wfi_extrapolate
1141
1142! **************************************************************************************************
1143!> \brief Reorthogonalizes the wavefunctions from the previous step for k-points
1144!> using the current S(k) metric and rebuilds the density matrix.
1145!> \param qs_env The QS environment
1146!> \param io_unit output unit
1147!> \param print_level print level
1148! **************************************************************************************************
1149 SUBROUTINE wfi_use_prev_wf_kp(qs_env, io_unit, print_level)
1150 TYPE(qs_environment_type), POINTER :: qs_env
1151 INTEGER, INTENT(IN) :: io_unit, print_level
1152
1153 CHARACTER(len=*), PARAMETER :: routinen = 'wfi_use_prev_wf_kp'
1154
1155 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: col_scaling
1156 INTEGER :: chol_info, handle, igroup, ik, ikp, &
1157 indx, ispin, j, kplocal, nao, nkp, &
1158 nkp_groups, nmo, nspin
1159 INTEGER, DIMENSION(2) :: kp_range
1160 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
1161 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1162 LOGICAL :: my_kpgrp, use_real_wfn
1163 REAL(kind=dp) :: eval_thresh
1164 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
1165 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
1166 TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info
1167 TYPE(cp_cfm_type) :: cfm_evecs, cfm_mhalf, cfm_nao_nmo_work, &
1168 cmos_new, csc_cfm
1169 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: csmat_cur
1170 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools_kp
1171 TYPE(cp_fm_struct_type), POINTER :: ao_ao_struct, nmo_nmo_struct
1172 TYPE(cp_fm_type) :: fmdummy, fmlocal
1173 TYPE(cp_fm_type), POINTER :: imos, mo_coeff, rmos
1174 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_kp
1175 TYPE(dbcsr_type), POINTER :: cmatrix_db, rmatrix, tmpmat
1176 TYPE(dft_control_type), POINTER :: dft_control
1177 TYPE(kpoint_env_type), POINTER :: kp
1178 TYPE(kpoint_type), POINTER :: kpoints
1179 TYPE(mp_para_env_type), POINTER :: para_env
1180 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1181 POINTER :: sab_nl
1182 TYPE(qs_matrix_pools_type), POINTER :: mpools_kp
1183 TYPE(qs_rho_type), POINTER :: rho
1184 TYPE(qs_scf_env_type), POINTER :: scf_env
1185 TYPE(scf_control_type), POINTER :: scf_control
1186
1187 CALL timeset(routinen, handle)
1188
1189 NULLIFY (kpoints, dft_control, matrix_s_kp, scf_env, scf_control, rho, sab_nl, kp, mo_coeff, rmos, imos)
1190
1191 CALL get_qs_env(qs_env, kpoints=kpoints, dft_control=dft_control, &
1192 matrix_s_kp=matrix_s_kp, scf_env=scf_env, &
1193 scf_control=scf_control, rho=rho)
1194 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn, &
1195 kp_range=kp_range, nkp_groups=nkp_groups, kp_dist=kp_dist, &
1196 sab_nl=sab_nl, cell_to_index=cell_to_index)
1197 kplocal = kp_range(2) - kp_range(1) + 1
1198
1199 IF (use_real_wfn) THEN
1200 CALL timestop(handle)
1201 RETURN
1202 END IF
1203
1204 kp => kpoints%kp_env(1)%kpoint_env
1205 nspin = SIZE(kp%mos, 2)
1206 CALL get_mo_set(kp%mos(1, 1), nao=nao, nmo=nmo, mo_coeff=mo_coeff)
1207
1208 IF ((io_unit > 0) .AND. (print_level > low_print_level)) THEN
1209 WRITE (unit=io_unit, fmt="(/,T2,A)") &
1210 "Using previous wavefunctions as initial guess for k-points (with reorthogonalization)"
1211 END IF
1212
1213 ! Allocate dbcsr work matrices
1214 ALLOCATE (rmatrix, cmatrix_db, tmpmat)
1215 CALL dbcsr_create(rmatrix, template=matrix_s_kp(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
1216 CALL dbcsr_create(cmatrix_db, template=matrix_s_kp(1, 1)%matrix, matrix_type=dbcsr_type_antisymmetric)
1217 CALL dbcsr_create(tmpmat, template=matrix_s_kp(1, 1)%matrix, matrix_type=dbcsr_type_no_symmetry)
1218 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_nl)
1219 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix_db, sab_nl)
1220
1221 CALL get_kpoint_info(kpoints, mpools=mpools_kp)
1222 CALL mpools_get(mpools_kp, ao_ao_fm_pools=ao_ao_fm_pools_kp)
1223 CALL fm_pool_create_fm(ao_ao_fm_pools_kp(1)%pool, fmlocal)
1224 CALL cp_fm_get_info(fmlocal, matrix_struct=ao_ao_struct)
1225
1226 CALL cp_cfm_create(cmos_new, mo_coeff%matrix_struct)
1227 CALL cp_cfm_create(cfm_nao_nmo_work, mo_coeff%matrix_struct)
1228
1229 NULLIFY (nmo_nmo_struct)
1230 CALL cp_fm_struct_create(nmo_nmo_struct, template_fmstruct=mo_coeff%matrix_struct, &
1231 nrow_global=nmo, ncol_global=nmo)
1232 CALL cp_cfm_create(csc_cfm, nmo_nmo_struct)
1233 CALL cp_fm_struct_release(nmo_nmo_struct)
1234
1235 para_env => kpoints%blacs_env_all%para_env
1236 ALLOCATE (info(kplocal*nkp_groups, 2))
1237
1238 ALLOCATE (csmat_cur(kplocal))
1239 DO ikp = 1, kplocal
1240 CALL cp_cfm_create(csmat_cur(ikp), ao_ao_struct)
1241 END DO
1242
1243 ! Phase A: Fourier Transform S(R) -> S(k)
1244 indx = 0
1245 DO ikp = 1, kplocal
1246 DO igroup = 1, nkp_groups
1247 ik = kp_dist(1, igroup) + ikp - 1
1248 my_kpgrp = (ik >= kp_range(1) .AND. ik <= kp_range(2))
1249 indx = indx + 1
1250
1251 CALL dbcsr_set(rmatrix, 0.0_dp)
1252 CALL dbcsr_set(cmatrix_db, 0.0_dp)
1253 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix_db, rsmat=matrix_s_kp, &
1254 ispin=1, xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
1255 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
1256 CALL copy_dbcsr_to_fm(tmpmat, scf_env%scf_work1(1))
1257 CALL dbcsr_desymmetrize(cmatrix_db, tmpmat)
1258 CALL copy_dbcsr_to_fm(tmpmat, scf_env%scf_work1(2))
1259
1260 IF (my_kpgrp) THEN
1261 CALL cp_fm_start_copy_general(scf_env%scf_work1(1), fmlocal, para_env, info(indx, 1))
1262 CALL cp_fm_start_copy_general(scf_env%scf_work1(2), fmlocal, para_env, info(indx, 2))
1263 ELSE
1264 CALL cp_fm_start_copy_general(scf_env%scf_work1(1), fmdummy, para_env, info(indx, 1))
1265 CALL cp_fm_start_copy_general(scf_env%scf_work1(2), fmdummy, para_env, info(indx, 2))
1266 END IF
1267 END DO
1268 END DO
1269
1270 ! Finish Communication
1271 indx = 0
1272 DO ikp = 1, kplocal
1273 DO igroup = 1, nkp_groups
1274 ik = kp_dist(1, igroup) + ikp - 1
1275 my_kpgrp = (ik >= kp_range(1) .AND. ik <= kp_range(2))
1276 indx = indx + 1
1277 IF (my_kpgrp) THEN
1278 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
1279 CALL cp_cfm_scale_and_add_fm(z_zero, csmat_cur(ikp), z_one, fmlocal)
1280 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
1281 CALL cp_cfm_scale_and_add_fm(z_one, csmat_cur(ikp), gaussi, fmlocal)
1282 END IF
1283 END DO
1284 END DO
1285
1286 DO indx = 1, kplocal*nkp_groups
1287 CALL cp_fm_cleanup_copy_general(info(indx, 1))
1288 CALL cp_fm_cleanup_copy_general(info(indx, 2))
1289 END DO
1290
1291 ! Phase B: Orthogonalize current MOs w.r.t. new S(k)
1292 ALLOCATE (eigenvalues(nmo))
1293 eval_thresh = 1.0e-12_dp
1294
1295 DO ikp = 1, kplocal
1296 kp => kpoints%kp_env(ikp)%kpoint_env
1297 DO ispin = 1, nspin
1298 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos)
1299 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
1300 CALL cp_fm_to_cfm(rmos, imos, cmos_new)
1301
1302 CALL cp_cfm_gemm('N', 'N', nao, nmo, nao, z_one, &
1303 csmat_cur(ikp), cmos_new, z_zero, cfm_nao_nmo_work)
1304 CALL cp_cfm_gemm('C', 'N', nmo, nmo, nao, z_one, &
1305 cmos_new, cfm_nao_nmo_work, z_zero, csc_cfm)
1306
1307 CALL cp_cfm_cholesky_decompose(csc_cfm, info_out=chol_info)
1308 IF (chol_info == 0) THEN
1309 CALL cp_cfm_triangular_multiply(csc_cfm, cmos_new, side='R', invert_tr=.true., uplo_tr='U')
1310 ELSE
1311 CALL cp_cfm_gemm('C', 'N', nmo, nmo, nao, z_one, cmos_new, cfm_nao_nmo_work, z_zero, csc_cfm)
1312 CALL cp_cfm_create(cfm_evecs, csc_cfm%matrix_struct)
1313 CALL cp_cfm_create(cfm_mhalf, csc_cfm%matrix_struct)
1314 CALL cp_cfm_heevd(csc_cfm, cfm_evecs, eigenvalues)
1315 CALL cp_cfm_to_cfm(cfm_evecs, cfm_mhalf)
1316 ALLOCATE (col_scaling(nmo))
1317 DO j = 1, nmo
1318 IF (eigenvalues(j) > eval_thresh) THEN
1319 col_scaling(j) = cmplx(1.0_dp/sqrt(eigenvalues(j)), 0.0_dp, kind=dp)
1320 ELSE
1321 col_scaling(j) = z_zero
1322 END IF
1323 END DO
1324 CALL cp_cfm_column_scale(cfm_mhalf, col_scaling)
1325 DEALLOCATE (col_scaling)
1326 CALL cp_cfm_gemm('N', 'C', nmo, nmo, nmo, z_one, cfm_mhalf, cfm_evecs, z_zero, csc_cfm)
1327 CALL cp_cfm_gemm('N', 'N', nao, nmo, nmo, z_one, cmos_new, csc_cfm, z_zero, cfm_nao_nmo_work)
1328 CALL cp_cfm_to_cfm(cfm_nao_nmo_work, cmos_new)
1329 CALL cp_cfm_release(cfm_evecs)
1330 CALL cp_cfm_release(cfm_mhalf)
1331 END IF
1332 CALL cp_cfm_to_fm(cmos_new, rmos, imos)
1333 END DO
1334 END DO
1335 DEALLOCATE (eigenvalues)
1336
1337 ! Phase C: Rebuild Density Matrix P(R)
1338 CALL kpoint_set_mo_occupation(kpoints, scf_control%smear)
1339 CALL kpoint_density_matrices(kpoints)
1340 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1341 CALL kpoint_density_transform(kpoints, rho_ao_kp, .false., &
1342 matrix_s_kp(1, 1)%matrix, sab_nl, scf_env%scf_work1)
1343 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1344 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1345
1346 ! Cleanup
1347 DO ikp = 1, kplocal
1348 CALL cp_cfm_release(csmat_cur(ikp))
1349 END DO
1350 DEALLOCATE (csmat_cur)
1351 DEALLOCATE (info)
1352 CALL cp_cfm_release(cmos_new)
1353 CALL cp_cfm_release(cfm_nao_nmo_work)
1354 CALL cp_cfm_release(csc_cfm)
1355 CALL fm_pool_give_back_fm(ao_ao_fm_pools_kp(1)%pool, fmlocal)
1356 CALL dbcsr_deallocate_matrix(rmatrix)
1357 CALL dbcsr_deallocate_matrix(cmatrix_db)
1358 CALL dbcsr_deallocate_matrix(tmpmat)
1359
1360 CALL timestop(handle)
1361 END SUBROUTINE wfi_use_prev_wf_kp
1362
1363! **************************************************************************************************
1364!> \brief Performs PS/ASPC wavefunction extrapolation for k-point calculations.
1365!> Applies PS/ASPC coefficients to complex MO coefficients at each k-point,
1366!> with subspace alignment via historical overlap matrices.
1367!> Delegates final orthogonalization and density building to wfi_use_prev_wf_kp.
1368!> \param wf_history wavefunction history buffer
1369!> \param qs_env QS environment
1370!> \param nvec number of history snapshots to use
1371!> \param io_unit output unit for logging
1372!> \param print_level current print level
1373! **************************************************************************************************
1374 SUBROUTINE wfi_extrapolate_ps_aspc_kp(wf_history, qs_env, nvec, io_unit, print_level)
1375 TYPE(qs_wf_history_type), POINTER :: wf_history
1376 TYPE(qs_environment_type), POINTER :: qs_env
1377 INTEGER, INTENT(IN) :: nvec, io_unit, print_level
1378
1379 CHARACTER(len=*), PARAMETER :: routinen = 'wfi_extrapolate_ps_aspc_kp'
1380
1381 INTEGER :: handle, i, ikp, ispin, kplocal, &
1382 method_nr, nao, nmo, nspin
1383 INTEGER, DIMENSION(2) :: kp_range
1384 LOGICAL :: use_real_wfn
1385 REAL(kind=dp) :: alpha_coeff
1386 TYPE(cp_cfm_type) :: cfm_nao_nmo_work, cmos_1, cmos_i, &
1387 cmos_new, csc_cfm
1388 TYPE(cp_fm_struct_type), POINTER :: nmo_nmo_struct
1389 TYPE(cp_fm_type), POINTER :: imos, mo_coeff, rmos
1390 TYPE(kpoint_env_type), POINTER :: kp
1391 TYPE(kpoint_type), POINTER :: kpoints
1392 TYPE(qs_wf_snapshot_type), POINTER :: t0_state, t1_state
1393
1394 method_nr = wf_history%interpolation_method_nr
1395
1396 CALL timeset(routinen, handle)
1397 NULLIFY (kpoints, kp, mo_coeff, rmos, imos, t0_state, t1_state, nmo_nmo_struct)
1398
1399 CALL get_qs_env(qs_env, kpoints=kpoints)
1400 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn, kp_range=kp_range)
1401 kplocal = kp_range(2) - kp_range(1) + 1
1402
1403 IF (use_real_wfn) THEN
1404 IF (method_nr == wfi_aspc_nr) THEN
1405 CALL cp_warn(__location__, "ASPC with k-points requires complex wavefunctions; "// &
1406 "falling back to USE_PREV_WF.")
1407 ELSE
1408 CALL cp_warn(__location__, "PS with k-points requires complex wavefunctions; "// &
1409 "falling back to USE_PREV_WF.")
1410 END IF
1411 CALL wfi_use_prev_wf_kp(qs_env, io_unit, print_level)
1412 CALL timestop(handle)
1413 RETURN
1414 END IF
1415
1416 kp => kpoints%kp_env(1)%kpoint_env
1417 nspin = SIZE(kp%mos, 2)
1418 CALL get_mo_set(kp%mos(1, 1), nao=nao, nmo=nmo, mo_coeff=mo_coeff)
1419
1420 IF (method_nr == wfi_aspc_nr) THEN
1421 IF ((io_unit > 0) .AND. (print_level > low_print_level)) THEN
1422 WRITE (unit=io_unit, fmt="(/,T2,A,/,T3,A,I0)") &
1423 "Parameters for the always stable predictor-corrector (ASPC) method:", &
1424 "ASPC order: ", max(nvec - 2, 0)
1425 END IF
1426 END IF
1427
1428 IF (method_nr == wfi_aspc_nr) THEN
1429 CALL cp_cfm_create(cmos_new, mo_coeff%matrix_struct, set_zero=.true.)
1430 CALL cp_cfm_create(cmos_1, mo_coeff%matrix_struct, set_zero=.true.)
1431 CALL cp_cfm_create(cmos_i, mo_coeff%matrix_struct, set_zero=.true.)
1432 CALL cp_cfm_create(cfm_nao_nmo_work, mo_coeff%matrix_struct, set_zero=.true.)
1433 ELSE
1434 CALL cp_cfm_create(cmos_new, mo_coeff%matrix_struct)
1435 CALL cp_cfm_create(cmos_1, mo_coeff%matrix_struct)
1436 CALL cp_cfm_create(cmos_i, mo_coeff%matrix_struct)
1437 CALL cp_cfm_create(cfm_nao_nmo_work, mo_coeff%matrix_struct)
1438 END IF
1439
1440 CALL cp_fm_struct_create(nmo_nmo_struct, template_fmstruct=mo_coeff%matrix_struct, &
1441 nrow_global=nmo, ncol_global=nmo)
1442 IF (method_nr == wfi_aspc_nr) THEN
1443 CALL cp_cfm_create(csc_cfm, nmo_nmo_struct, set_zero=.true.)
1444 ELSE
1445 CALL cp_cfm_create(csc_cfm, nmo_nmo_struct)
1446 END IF
1447 CALL cp_fm_struct_release(nmo_nmo_struct)
1448
1449 ! Phase 1: Initialize C_new(k) = B(1) * C_1(k)
1450 t1_state => wfi_get_snapshot(wf_history, wf_index=1)
1451 IF (method_nr == wfi_aspc_nr) THEN
1452 alpha_coeff = real(4*nvec - 2, kind=dp)/real(nvec + 1, kind=dp)
1453 IF ((io_unit > 0) .AND. (print_level > low_print_level)) THEN
1454 WRITE (unit=io_unit, fmt="(T3,A2,I0,A4,F10.6)") "B(", 1, ") = ", alpha_coeff
1455 END IF
1456 ELSE
1457 alpha_coeff = nvec
1458 END IF
1459
1460 DO ikp = 1, kplocal
1461 kp => kpoints%kp_env(ikp)%kpoint_env
1462 DO ispin = 1, nspin
1463 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos)
1464 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
1465 CALL cp_fm_to_fm(t1_state%wf_kp(ikp, 1, ispin), rmos)
1466 CALL cp_fm_to_fm(t1_state%wf_kp(ikp, 2, ispin), imos)
1467 CALL cp_fm_scale(alpha_coeff, rmos)
1468 CALL cp_fm_scale(alpha_coeff, imos)
1469 END DO
1470 END DO
1471
1472 ! Phase 2: Accumulate historical snapshots C_new += B(i) * C_proj(k)
1473 DO i = 2, nvec
1474 t0_state => wfi_get_snapshot(wf_history, wf_index=i)
1475 IF (method_nr == wfi_aspc_nr) THEN
1476 alpha_coeff = (-1.0_dp)**(i + 1)*real(i, kind=dp)* &
1477 binomial(2*nvec, nvec - i)/binomial(2*nvec - 2, nvec - 1)
1478 IF ((io_unit > 0) .AND. (print_level > low_print_level)) THEN
1479 WRITE (unit=io_unit, fmt="(T3,A2,I0,A4,F10.6)") "B(", i, ") = ", alpha_coeff
1480 END IF
1481 ELSE
1482 alpha_coeff = -1.0_dp*alpha_coeff*real(nvec - i + 1, dp)/real(i, dp)
1483 END IF
1484
1485 DO ikp = 1, kplocal
1486 kp => kpoints%kp_env(ikp)%kpoint_env
1487 DO ispin = 1, nspin
1488 CALL cp_fm_to_cfm(t1_state%wf_kp(ikp, 1, ispin), t1_state%wf_kp(ikp, 2, ispin), cmos_1)
1489 CALL cp_fm_to_cfm(t0_state%wf_kp(ikp, 1, ispin), t0_state%wf_kp(ikp, 2, ispin), cmos_i)
1490
1491 ! Subspace projection: C_proj = C_i * (C_i^dag S_i C_1)
1492 CALL cp_cfm_gemm('N', 'N', nao, nmo, nao, z_one, &
1493 t0_state%overlap_cfm_kp(ikp), cmos_1, z_zero, cfm_nao_nmo_work)
1494 CALL cp_cfm_gemm('C', 'N', nmo, nmo, nao, z_one, &
1495 cmos_i, cfm_nao_nmo_work, z_zero, csc_cfm)
1496 CALL cp_cfm_gemm('N', 'N', nao, nmo, nmo, z_one, &
1497 cmos_i, csc_cfm, z_zero, cfm_nao_nmo_work)
1498
1499 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos)
1500 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
1501 CALL cp_fm_to_cfm(rmos, imos, cmos_new)
1502 CALL cp_cfm_scale_and_add(z_one, cmos_new, cmplx(alpha_coeff, 0.0_dp, kind=dp), cfm_nao_nmo_work)
1503 CALL cp_cfm_to_fm(cmos_new, rmos, imos)
1504 END DO
1505 END DO
1506 END DO
1507
1508 CALL cp_cfm_release(cmos_new)
1509 CALL cp_cfm_release(cmos_1)
1510 CALL cp_cfm_release(cmos_i)
1511 CALL cp_cfm_release(cfm_nao_nmo_work)
1512 CALL cp_cfm_release(csc_cfm)
1513
1514 ! Phase 3: Delegate Orthogonalization and Density Building
1515 ! We pass io_unit = 0 to suppress the redundant "Using previous..." print
1516 ! inside wfi_use_prev_wf_kp, keeping the ASPC log output perfectly clean.
1517 CALL wfi_use_prev_wf_kp(qs_env, 0, print_level)
1518
1519 CALL timestop(handle)
1520
1521 END SUBROUTINE wfi_extrapolate_ps_aspc_kp
1522
1523! **************************************************************************************************
1524!> \brief Decides if scf control variables has to changed due
1525!> to using a WF extrapolation.
1526!> \param qs_env The QS environment
1527!> \param nvec ...
1528!> \par History
1529!> 11.2006 created [TdK]
1530!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
1531! **************************************************************************************************
1532 ELEMENTAL SUBROUTINE wfi_set_history_variables(qs_env, nvec)
1533 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1534 INTEGER, INTENT(IN) :: nvec
1535
1536 IF (nvec >= qs_env%wf_history%memory_depth) THEN
1537 IF ((qs_env%scf_control%max_scf_hist /= 0) .AND. (qs_env%scf_control%eps_scf_hist /= 0)) THEN
1538 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
1539 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
1540 qs_env%scf_control%outer_scf%have_scf = .false.
1541 ELSE IF (qs_env%scf_control%max_scf_hist /= 0) THEN
1542 qs_env%scf_control%max_scf = qs_env%scf_control%max_scf_hist
1543 qs_env%scf_control%outer_scf%have_scf = .false.
1544 ELSE IF (qs_env%scf_control%eps_scf_hist /= 0) THEN
1545 qs_env%scf_control%eps_scf = qs_env%scf_control%eps_scf_hist
1546 qs_env%scf_control%outer_scf%eps_scf = qs_env%scf_control%eps_scf_hist
1547 END IF
1548 END IF
1549
1550 END SUBROUTINE wfi_set_history_variables
1551
1552! **************************************************************************************************
1553!> \brief updates the snapshot buffer, taking a new snapshot
1554!> \param wf_history the history buffer to update
1555!> \param qs_env the qs_env we get the info from
1556!> \param dt ...
1557!> \par History
1558!> 02.2003 created [fawzi]
1559!> \author fawzi
1560! **************************************************************************************************
1561 SUBROUTINE wfi_update(wf_history, qs_env, dt)
1562 TYPE(qs_wf_history_type), POINTER :: wf_history
1563 TYPE(qs_environment_type), POINTER :: qs_env
1564 REAL(kind=dp), INTENT(in) :: dt
1565
1566 cpassert(ASSOCIATED(wf_history))
1567 cpassert(wf_history%ref_count > 0)
1568 cpassert(ASSOCIATED(qs_env))
1569
1570 wf_history%snapshot_count = wf_history%snapshot_count + 1
1571 IF (wf_history%memory_depth > 0) THEN
1572 wf_history%last_state_index = modulo(wf_history%snapshot_count, &
1573 wf_history%memory_depth) + 1
1574 CALL wfs_update(snapshot=wf_history%past_states &
1575 (wf_history%last_state_index)%snapshot, wf_history=wf_history, &
1576 qs_env=qs_env, dt=dt)
1577 END IF
1578 END SUBROUTINE wfi_update
1579
1580! **************************************************************************************************
1581!> \brief reorthogonalizes the mos
1582!> \param qs_env the qs_env in which to orthogonalize
1583!> \param v_matrix the vectors to orthogonalize
1584!> \param n_col number of column of v to orthogonalize
1585!> \par History
1586!> 04.2003 created [fawzi]
1587!> \author Fawzi Mohamed
1588! **************************************************************************************************
1589 SUBROUTINE reorthogonalize_vectors(qs_env, v_matrix, n_col)
1590 TYPE(qs_environment_type), POINTER :: qs_env
1591 TYPE(cp_fm_type), INTENT(IN) :: v_matrix
1592 INTEGER, INTENT(in), OPTIONAL :: n_col
1593
1594 CHARACTER(len=*), PARAMETER :: routinen = 'reorthogonalize_vectors'
1595
1596 INTEGER :: handle, my_n_col
1597 LOGICAL :: has_unit_metric, &
1598 ortho_contains_cholesky, &
1599 smearing_is_used
1600 TYPE(cp_fm_pool_type), POINTER :: maxao_maxmo_fm_pool
1601 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1602 TYPE(dft_control_type), POINTER :: dft_control
1603 TYPE(qs_matrix_pools_type), POINTER :: mpools
1604 TYPE(qs_scf_env_type), POINTER :: scf_env
1605 TYPE(scf_control_type), POINTER :: scf_control
1606
1607 NULLIFY (scf_env, scf_control, maxao_maxmo_fm_pool, matrix_s, mpools, dft_control)
1608 CALL timeset(routinen, handle)
1609
1610 cpassert(ASSOCIATED(qs_env))
1611
1612 CALL cp_fm_get_info(v_matrix, ncol_global=my_n_col)
1613 IF (PRESENT(n_col)) my_n_col = n_col
1614 CALL get_qs_env(qs_env, mpools=mpools, &
1615 scf_env=scf_env, &
1616 scf_control=scf_control, &
1617 matrix_s=matrix_s, &
1618 dft_control=dft_control)
1619 CALL mpools_get(mpools, maxao_maxmo_fm_pool=maxao_maxmo_fm_pool)
1620 IF (ASSOCIATED(scf_env)) THEN
1621 ortho_contains_cholesky = (scf_env%method /= ot_method_nr) .AND. &
1622 (scf_env%cholesky_method > 0) .AND. &
1623 ASSOCIATED(scf_env%ortho)
1624 ELSE
1625 ortho_contains_cholesky = .false.
1626 END IF
1627
1628 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
1629 smearing_is_used = .false.
1630 IF (dft_control%smear) THEN
1631 smearing_is_used = .true.
1632 END IF
1633
1634 IF (has_unit_metric) THEN
1635 CALL make_basis_simple(v_matrix, my_n_col)
1636 ELSE IF (smearing_is_used) THEN
1637 CALL make_basis_lowdin(vmatrix=v_matrix, ncol=my_n_col, &
1638 matrix_s=matrix_s(1)%matrix)
1639 ELSE IF (ortho_contains_cholesky) THEN
1640 CALL make_basis_cholesky(vmatrix=v_matrix, ncol=my_n_col, &
1641 ortho=scf_env%ortho)
1642 ELSE
1643 CALL make_basis_sm(v_matrix, my_n_col, matrix_s(1)%matrix)
1644 END IF
1645 CALL timestop(handle)
1646 END SUBROUTINE reorthogonalize_vectors
1647
1648! **************************************************************************************************
1649!> \brief purges wf_history retaining only the latest snapshot
1650!> \param qs_env the qs env with the latest result, and that will contain
1651!> the purged wf_history
1652!> \par History
1653!> 05.2016 created [Nico Holmberg]
1654!> \author Nico Holmberg
1655! **************************************************************************************************
1656 SUBROUTINE wfi_purge_history(qs_env)
1657 TYPE(qs_environment_type), POINTER :: qs_env
1658
1659 CHARACTER(len=*), PARAMETER :: routinen = 'wfi_purge_history'
1660
1661 INTEGER :: handle, io_unit, print_level
1662 TYPE(cp_logger_type), POINTER :: logger
1663 TYPE(dft_control_type), POINTER :: dft_control
1664 TYPE(qs_wf_history_type), POINTER :: wf_history
1665
1666 NULLIFY (dft_control, wf_history)
1667
1668 CALL timeset(routinen, handle)
1669 logger => cp_get_default_logger()
1670 print_level = logger%iter_info%print_level
1671 io_unit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%SCF%PRINT%PROGRAM_RUN_INFO", &
1672 extension=".scfLog")
1673
1674 cpassert(ASSOCIATED(qs_env))
1675 cpassert(ASSOCIATED(qs_env%wf_history))
1676 cpassert(qs_env%wf_history%ref_count > 0)
1677 CALL get_qs_env(qs_env, dft_control=dft_control)
1678
1679 SELECT CASE (qs_env%wf_history%interpolation_method_nr)
1680 CASE (wfi_use_guess_method_nr, wfi_use_prev_wf_method_nr, &
1681 wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
1682 wfi_frozen_method_nr)
1683 ! do nothing
1684 CASE (wfi_linear_wf_method_nr, wfi_linear_p_method_nr, &
1685 wfi_linear_ps_method_nr, wfi_ps_method_nr, &
1686 wfi_aspc_nr)
1687 IF (qs_env%wf_history%snapshot_count >= 2) THEN
1688 IF (debug_this_module .AND. io_unit > 0) &
1689 WRITE (io_unit, fmt="(T2,A)") "QS| Purging WFN history"
1690 CALL wfi_create(wf_history, interpolation_method_nr= &
1691 dft_control%qs_control%wf_interpolation_method_nr, &
1692 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1693 has_unit_metric=qs_env%has_unit_metric)
1694 CALL set_qs_env(qs_env=qs_env, &
1695 wf_history=wf_history)
1696 CALL wfi_release(wf_history)
1697 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
1698 END IF
1699 CASE DEFAULT
1700 cpabort("Unknown extrapolation method.")
1701 END SELECT
1702 CALL timestop(handle)
1703
1704 END SUBROUTINE wfi_purge_history
1705
1706END 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_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:56
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
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:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
pw_methods::pw_copy
Definition pw_methods.F:146
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_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_scale_and_add
subroutine, public cp_cfm_scale_and_add(alpha, matrix_a, beta, matrix_b)
Scale and add two BLACS matrices (a = alpha*a + beta*b).
Definition cp_cfm_basic_linalg.F:240
cp_cfm_basic_linalg::cp_cfm_gemm
subroutine, public cp_cfm_gemm(transa, transb, m, n, k, alpha, matrix_a, matrix_b, beta, matrix_c, a_first_col, a_first_row, b_first_col, b_first_row, c_first_col, c_first_row)
Performs one of the matrix-matrix operations: matrix_c = alpha * op1( matrix_a ) * op2( matrix_b ) + ...
Definition cp_cfm_basic_linalg.F:563
cp_cfm_basic_linalg::cp_cfm_scale_and_add_fm
subroutine, public cp_cfm_scale_and_add_fm(alpha, matrix_a, beta, matrix_b)
Scale and add two BLACS matrices (a = alpha*a + beta*b). where b is a real matrix (adapted from cp_cf...
Definition cp_cfm_basic_linalg.F:351
cp_cfm_basic_linalg::cp_cfm_triangular_multiply
subroutine, public cp_cfm_triangular_multiply(triangular_matrix, matrix_b, side, transa_tr, invert_tr, uplo_tr, unit_diag_tr, n_rows, n_cols, alpha)
Multiplies in place by a triangular matrix: matrix_b = alpha op(triangular_matrix) matrix_b or (if si...
Definition cp_cfm_basic_linalg.F:980
cp_cfm_basic_linalg::cp_cfm_column_scale
subroutine, public cp_cfm_column_scale(matrix_a, scaling)
Scales columns of the full matrix by corresponding factors.
Definition cp_cfm_basic_linalg.F:633
cp_cfm_cholesky
various cholesky decomposition related routines
Definition cp_cfm_cholesky.F:13
cp_cfm_cholesky::cp_cfm_cholesky_decompose
subroutine, public cp_cfm_cholesky_decompose(matrix, n, info_out)
Used to replace a symmetric positive definite matrix M with its Cholesky decomposition U: M = U^T * U...
Definition cp_cfm_cholesky.F:53
cp_cfm_diag
used for collecting diagonalization schemes available for cp_cfm_type
Definition cp_cfm_diag.F:14
cp_cfm_diag::cp_cfm_heevd
subroutine, public cp_cfm_heevd(matrix, eigenvectors, eigenvalues)
Perform a diagonalisation of a complex matrix.
Definition cp_cfm_diag.F:60
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:182
cp_cfm_types::cp_fm_to_cfm
subroutine, public cp_fm_to_cfm(msourcer, msourcei, mtarget)
Construct a complex full matrix by taking its real and imaginary parts from two separate real-value f...
Definition cp_cfm_types.F:840
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:125
cp_cfm_types::cp_cfm_set_all
subroutine, public cp_cfm_set_all(matrix, alpha, beta)
Set all elements of the full matrix to alpha. Besides, set all diagonal matrix elements to beta (if g...
Definition cp_cfm_types.F:202
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:788
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:235
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:524
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
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_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
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:172
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:1730
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:185
cp_fm_pool_types::fm_pool_give_back_fm
subroutine, public fm_pool_give_back_fm(pool, element)
returns the element to the pool
Definition cp_fm_pool_types.F:224
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_start_copy_general
subroutine, public cp_fm_start_copy_general(source, destination, para_env, info)
Initiates the copy operation: get distribution data, post MPI isend and irecvs.
Definition cp_fm_types.F:1645
cp_fm_types::cp_fm_cleanup_copy_general
subroutine, public cp_fm_cleanup_copy_general(info)
Completes the copy operation: wait for comms clean up MPI state.
Definition cp_fm_types.F:2023
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:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_fm_types::cp_fm_finish_copy_general
subroutine, public cp_fm_finish_copy_general(destination, info)
Completes the copy operation: wait for comms, unpack, clean up MPI state.
Definition cp_fm_types.F:1959
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:243
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:243
input_constants::wfi_linear_p_method_nr
integer, parameter, public wfi_linear_p_method_nr
Definition input_constants.F:243
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:243
input_constants::wfi_use_prev_rho_r_method_nr
integer, parameter, public wfi_use_prev_rho_r_method_nr
Definition input_constants.F:243
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:243
input_constants::wfi_use_prev_wf_method_nr
integer, parameter, public wfi_use_prev_wf_method_nr
Definition input_constants.F:243
input_constants::wfi_ps_method_nr
integer, parameter, public wfi_ps_method_nr
Definition input_constants.F:243
input_constants::wfi_aspc_nr
integer, parameter, public wfi_aspc_nr
Definition input_constants.F:243
input_constants::wfi_use_prev_p_method_nr
integer, parameter, public wfi_use_prev_p_method_nr
Definition input_constants.F:243
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::rskp_transform
subroutine, public rskp_transform(rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign)
Transformation of real space matrices to a kpoint.
Definition kpoint_methods.F:822
kpoint_methods::kpoint_density_transform
subroutine, public kpoint_density_transform(kpoint, denmat, wtype, tempmat, sab_nl, fmwork, for_aux_fit, pmat_ext)
generate real space density matrices in DBCSR format
Definition kpoint_methods.F:1481
kpoint_methods::kpoint_density_matrices
subroutine, public kpoint_density_matrices(kpoint, energy_weighted, for_aux_fit)
Calculate kpoint density matrices (rho(k), owned by kpoint groups)
Definition kpoint_methods.F:1161
kpoint_methods::kpoint_set_mo_occupation
subroutine, public kpoint_set_mo_occupation(kpoint, smear, probe)
Given the eigenvalues of all kpoints, calculates the occupation numbers.
Definition kpoint_methods.F:922
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:372
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::gaussi
complex(kind=dp), parameter, public gaussi
Definition mathconstants.F:142
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
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:214
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
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, mimic, 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, sab_cneo, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, 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, rhoz_cneo_set, 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, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1106
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:956
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:353
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:299
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:248
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:88
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:399
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
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:378
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)
Adapts wf_history storage flags for k-point calculations. For ASPC, switches from Gamma WFN storage t...
Definition qs_wf_history_methods.F:584
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:1657
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:617
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:1590
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:1562
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:665
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:489
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:228
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:195
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:69
cp_control_types::dft_control_type
Definition cp_control_types.F:631
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
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::copy_info_type
Stores the state of a copy between cp_fm_start_copy_general and cp_fm_finish_copy_general.
Definition cp_fm_types.F:141
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:115
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
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:78
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:157
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
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:220
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:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
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:102
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:60
scf_control_types::scf_control_type
Definition scf_control_types.F:125