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rt_propagation_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Types and set_get for real time propagation
10!> depending on runtype and diagonalization method different
11!> matrices are allocated
12!> exp_H_old, exp_H_new, mos_new, mos_old contain always
13!> real and imaginary parts of the matrices
14!> odd index = real part (alpha, beta spin)
15!> even index= imaginary part (alpha, beta spin)
16!> \par History
17!> 02.2014 switched to dbcsr matrices [Samuel Andermatt]
18!> \author Florian Schiffmann 02.09
19! **************************************************************************************************
20
21MODULE rt_propagation_types
22
23 USE bibliography, ONLY: kunert2003,&
24 cite_reference
25 USE cp_control_types, ONLY: dft_control_type,&
26 rtp_control_type
27 USE cp_dbcsr_api, ONLY: dbcsr_create,&
28 dbcsr_deallocate_matrix,&
29 dbcsr_init_p,&
30 dbcsr_p_type,&
31 dbcsr_type
32 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
33 dbcsr_deallocate_matrix_set
34 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
35 fm_pool_get_el_struct
36 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
37 cp_fm_struct_get,&
38 cp_fm_struct_release,&
39 cp_fm_struct_type
40 USE cp_fm_types, ONLY: cp_fm_create,&
41 cp_fm_release,&
42 cp_fm_type
43 USE cp_log_handling, ONLY: cp_to_string
44 USE kinds, ONLY: dp
45 USE qs_matrix_pools, ONLY: mpools_get,&
46 qs_matrix_pools_type
47 USE qs_mo_types, ONLY: get_mo_set,&
48 mo_set_type
49#include "./base/base_uses.f90"
50
51 IMPLICIT NONE
52
53 PRIVATE
54
55 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rt_propagation_types'
56
57 TYPE rtp_rho_type
58 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: new => null()
59 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: old => null()
60 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: next => null()
61 END TYPE rtp_rho_type
62
63 TYPE rtp_history_type
64 TYPE(dbcsr_p_type), POINTER, DIMENSION(:, :) :: rho_history => null()
65 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: s_history => null()
66 TYPE(cp_fm_type), POINTER, DIMENSION(:, :) :: mo_history => null()
67 END TYPE rtp_history_type
68
69 TYPE rtp_mos_type
70 TYPE(cp_fm_type), POINTER, DIMENSION(:) :: new => null()
71 TYPE(cp_fm_type), POINTER, DIMENSION(:) :: old => null()
72 TYPE(cp_fm_type), POINTER, DIMENSION(:) :: next => null()
73 TYPE(cp_fm_type), POINTER, DIMENSION(:) :: admm => null()
74 END TYPE rtp_mos_type
75
76 TYPE rt_prop_type
77 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: exp_h_old => null()
78 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: exp_h_new => null()
79 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: h_last_iter => null()
80 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: propagator_matrix => null()
81 TYPE(dbcsr_type), POINTER :: s_inv => null()
82 TYPE(dbcsr_type), POINTER :: s_half => null()
83 TYPE(dbcsr_type), POINTER :: s_minus_half => null()
84 TYPE(dbcsr_type), POINTER :: b_mat => null()
85 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: c_mat => null()
86 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: s_der => null()
87 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: sinvh => null()
88 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: sinvh_imag => null()
89 TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: sinvb => null()
90 TYPE(rtp_rho_type), POINTER :: rho => null()
91 TYPE(rtp_mos_type), POINTER :: mos => null()
92 REAL(kind=dp) :: energy_old = 0.0_dp
93 REAL(kind=dp) :: energy_new = 0.0_dp
94 REAL(kind=dp) :: dt = 0.0_dp
95 REAL(kind=dp) :: delta_iter = 0.0_dp
96 REAL(kind=dp) :: delta_iter_old = 0.0_dp
97 REAL(kind=dp) :: filter_eps = 0.0_dp
98 REAL(kind=dp) :: filter_eps_small = 0.0_dp
99 REAL(kind=dp) :: mixing_factor = 0.0_dp
100 LOGICAL :: mixing = .false.
101 LOGICAL :: do_hfx = .false.
102 LOGICAL :: propagate_complex_ks = .false.
103 LOGICAL :: track_imag_density = .false.
104 INTEGER, DIMENSION(:, :), ALLOCATABLE :: orders
105 INTEGER :: nsteps = -1
106 INTEGER :: istep = -1
107 INTEGER :: i_start = -1
108 INTEGER :: max_steps = -1
109 INTEGER :: iter = -1
110 INTEGER :: narn_old = -1
111 LOGICAL :: converged = .false.
112 LOGICAL :: matrix_update = .false.
113 LOGICAL :: write_restart = .false.
114 TYPE(rtp_history_type), POINTER :: history => null()
115 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct => null()
116 INTEGER :: lanzcos_max_iter = -1
117 REAL(kind=dp) :: lanzcos_threshold = 0.0_dp
118 INTEGER :: newton_schulz_order = -1
119 LOGICAL :: linear_scaling = .false.
120 END TYPE rt_prop_type
121
122! *** Public data types ***
123
124 PUBLIC :: rt_prop_type
125
126! *** Public subroutines ***
127
128 PUBLIC :: rt_prop_create, &
129 rtp_create_sinvh_imag, &
130 rt_prop_create_mos, &
131 get_rtp, &
132 rt_prop_release, &
133 rt_prop_release_mos, &
134 rtp_history_create
135CONTAINS
136
137! **************************************************************************************************
138!> \brief ...
139!> \param rtp ...
140!> \param mos ...
141!> \param mpools ...
142!> \param dft_control ...
143!> \param template ...
144!> \param linear_scaling ...
145!> \param mos_aux ...
146! **************************************************************************************************
147 SUBROUTINE rt_prop_create(rtp, mos, mpools, dft_control, template, linear_scaling, mos_aux)
148
149 TYPE(rt_prop_type), POINTER :: rtp
150 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
151 TYPE(qs_matrix_pools_type), POINTER :: mpools
152 TYPE(dft_control_type), POINTER :: dft_control
153 TYPE(dbcsr_type), POINTER :: template
154 LOGICAL, INTENT(IN) :: linear_scaling
155 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_aux
156
157 INTEGER :: i, nspin
158 TYPE(rtp_control_type), POINTER :: rtp_control
159
160 CALL cite_reference(kunert2003)
161
162 NULLIFY (rtp_control)
163
164 rtp_control => dft_control%rtp_control
165
166 nspin = dft_control%nspins
167
168 NULLIFY (rtp%mos, rtp%rho)
169 rtp%linear_scaling = linear_scaling
170
171 IF (rtp%linear_scaling) THEN
172 ALLOCATE (rtp%rho)
173 NULLIFY (rtp%rho%old)
174 CALL dbcsr_allocate_matrix_set(rtp%rho%old, 2*nspin)
175 NULLIFY (rtp%rho%next)
176 CALL dbcsr_allocate_matrix_set(rtp%rho%next, 2*nspin)
177 NULLIFY (rtp%rho%new)
178 CALL dbcsr_allocate_matrix_set(rtp%rho%new, 2*nspin)
179 DO i = 1, 2*nspin
180 CALL dbcsr_init_p(rtp%rho%old(i)%matrix)
181 CALL dbcsr_create(rtp%rho%old(i)%matrix, template=template, matrix_type="N")
182 CALL dbcsr_init_p(rtp%rho%next(i)%matrix)
183 CALL dbcsr_create(rtp%rho%next(i)%matrix, template=template, matrix_type="N")
184 CALL dbcsr_init_p(rtp%rho%new(i)%matrix)
185 CALL dbcsr_create(rtp%rho%new(i)%matrix, template=template, matrix_type="N")
186 END DO
187 ELSE
188 IF (PRESENT(mos_aux)) THEN
189 CALL rt_prop_create_mos(rtp, mos, mpools, dft_control, mos_aux)
190 ELSE
191 CALL rt_prop_create_mos(rtp, mos, mpools, dft_control)
192 END IF
193 END IF
194
195 NULLIFY (rtp%exp_H_old)
196 NULLIFY (rtp%exp_H_new)
197 NULLIFY (rtp%H_last_iter)
198 NULLIFY (rtp%propagator_matrix)
199 CALL dbcsr_allocate_matrix_set(rtp%exp_H_old, 2*nspin)
200 CALL dbcsr_allocate_matrix_set(rtp%exp_H_new, 2*nspin)
201 CALL dbcsr_allocate_matrix_set(rtp%H_last_iter, 2*nspin)
202 CALL dbcsr_allocate_matrix_set(rtp%propagator_matrix, 2*nspin)
203 DO i = 1, 2*nspin
204 CALL dbcsr_init_p(rtp%exp_H_old(i)%matrix)
205 CALL dbcsr_create(rtp%exp_H_old(i)%matrix, template=template, matrix_type="N")
206 CALL dbcsr_init_p(rtp%exp_H_new(i)%matrix)
207 CALL dbcsr_create(rtp%exp_H_new(i)%matrix, template=template, matrix_type="N")
208 CALL dbcsr_init_p(rtp%H_last_iter(i)%matrix)
209 CALL dbcsr_create(rtp%H_last_iter(i)%matrix, template=template, matrix_type="N")
210 CALL dbcsr_init_p(rtp%propagator_matrix(i)%matrix)
211 CALL dbcsr_create(rtp%propagator_matrix(i)%matrix, template=template, matrix_type="N")
212 END DO
213 NULLIFY (rtp%S_inv)
214 ALLOCATE (rtp%S_inv)
215 CALL dbcsr_create(rtp%S_inv, template=template, matrix_type="S")
216 NULLIFY (rtp%S_half)
217 ALLOCATE (rtp%S_half)
218 CALL dbcsr_create(rtp%S_half, template=template, matrix_type="S")
219 NULLIFY (rtp%S_minus_half)
220 ALLOCATE (rtp%S_minus_half)
221 CALL dbcsr_create(rtp%S_minus_half, template=template, matrix_type="S")
222 NULLIFY (rtp%B_mat)
223 NULLIFY (rtp%C_mat)
224 NULLIFY (rtp%S_der)
225 NULLIFY (rtp%SinvH)
226 NULLIFY (rtp%SinvB)
227 IF (.NOT. rtp_control%fixed_ions) THEN
228 ALLOCATE (rtp%B_mat)
229 CALL dbcsr_create(rtp%B_mat, template=template, matrix_type="N")
230 CALL dbcsr_allocate_matrix_set(rtp%C_mat, 3)
231 CALL dbcsr_allocate_matrix_set(rtp%S_der, 9)
232 CALL dbcsr_allocate_matrix_set(rtp%SinvH, nspin)
233 CALL dbcsr_allocate_matrix_set(rtp%SinvB, nspin)
234 DO i = 1, nspin
235 CALL dbcsr_init_p(rtp%SinvH(i)%matrix)
236 CALL dbcsr_create(rtp%SinvH(i)%matrix, template=template, matrix_type="N")
237 CALL dbcsr_init_p(rtp%SinvB(i)%matrix)
238 CALL dbcsr_create(rtp%SinvB(i)%matrix, template=template, matrix_type="N")
239 END DO
240 DO i = 1, 3
241 CALL dbcsr_init_p(rtp%C_mat(i)%matrix)
242 CALL dbcsr_create(rtp%C_mat(i)%matrix, template=template, matrix_type="N")
243 END DO
244 DO i = 1, 9
245 CALL dbcsr_init_p(rtp%S_der(i)%matrix)
246 CALL dbcsr_create(rtp%S_der(i)%matrix, template=template, matrix_type="N")
247 END DO
248 END IF
249 ALLOCATE (rtp%orders(2, nspin))
250 rtp_control%converged = .false.
251 rtp%matrix_update = .true.
252 rtp%narn_old = 0
253 rtp%istep = 0
254 rtp%iter = 0
255 rtp%do_hfx = .false.
256 rtp%track_imag_density = .false.
257
258 END SUBROUTINE rt_prop_create
259
260! **************************************************************************************************
261!> \brief Initialize SinvH_imag for rtp
262!> \param rtp ...
263!> \param nspins ...
264! **************************************************************************************************
265 SUBROUTINE rtp_create_sinvh_imag(rtp, nspins)
266 TYPE(rt_prop_type), INTENT(INOUT) :: rtp
267 INTEGER :: nspins
268
269 INTEGER :: i
270
271 NULLIFY (rtp%SinvH_imag)
272 CALL dbcsr_allocate_matrix_set(rtp%SinvH_imag, nspins)
273 DO i = 1, nspins
274 CALL dbcsr_init_p(rtp%SinvH_imag(i)%matrix)
275 CALL dbcsr_create(rtp%SinvH_imag(i)%matrix, template=rtp%SinvH(1)%matrix, matrix_type="N")
276 END DO
277
278 END SUBROUTINE rtp_create_sinvh_imag
279
280! **************************************************************************************************
281!> \brief Initialize the mos for rtp
282!> \param rtp ...
283!> \param mos ...
284!> \param mpools ...
285!> \param dft_control ...
286!> \param mos_aux ...
287!> \param init_mos_old ...
288!> \param init_mos_new ...
289!> \param init_mos_next ...
290!> \param init_mos_admn ...
291! **************************************************************************************************
292 SUBROUTINE rt_prop_create_mos(rtp, mos, mpools, dft_control, mos_aux, init_mos_old, &
293 init_mos_new, init_mos_next, init_mos_admn)
294 TYPE(rt_prop_type), POINTER :: rtp
295 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
296 TYPE(qs_matrix_pools_type), POINTER :: mpools
297 TYPE(dft_control_type), POINTER :: dft_control
298 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_aux
299 LOGICAL, OPTIONAL :: init_mos_old, init_mos_new, &
300 init_mos_next, init_mos_admn
301
302 INTEGER :: i, j, nao, nrow_block, nspin
303 LOGICAL :: my_mos_admn, my_mos_new, my_mos_next, &
304 my_mos_old
305 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
306 TYPE(cp_fm_struct_type), POINTER :: ao_mo_fmstruct
307
308 IF (PRESENT(init_mos_old)) THEN
309 my_mos_old = init_mos_old
310 ELSE
311 my_mos_old = .true.
312 END IF
313
314 IF (PRESENT(init_mos_new)) THEN
315 my_mos_new = init_mos_new
316 ELSE
317 my_mos_new = .true.
318 END IF
319
320 IF (PRESENT(init_mos_next)) THEN
321 my_mos_next = init_mos_next
322 ELSE
323 my_mos_next = .true.
324 END IF
325
326 IF (PRESENT(init_mos_admn)) THEN
327 my_mos_admn = init_mos_admn
328 ELSE
329 my_mos_admn = .true.
330 END IF
331
332 nspin = dft_control%nspins
333 CALL mpools_get(mpools, ao_mo_fm_pools=ao_mo_fm_pools)
334 ao_mo_fmstruct => fm_pool_get_el_struct(ao_mo_fm_pools(1)%pool)
335 CALL cp_fm_struct_get(ao_mo_fmstruct, nrow_block=nrow_block)
336 CALL get_mo_set(mos(1), nao=nao)
337
338 CALL cp_fm_struct_create(fmstruct=rtp%ao_ao_fmstruct, &
339 nrow_block=nrow_block, ncol_block=nrow_block, &
340 nrow_global=nao, ncol_global=nao, &
341 template_fmstruct=ao_mo_fmstruct)
342 IF (.NOT. (ASSOCIATED(rtp%mos))) ALLOCATE (rtp%mos)
343 IF (my_mos_old) ALLOCATE (rtp%mos%old(2*nspin))
344 IF (my_mos_new) ALLOCATE (rtp%mos%new(2*nspin))
345 IF (my_mos_next) ALLOCATE (rtp%mos%next(2*nspin))
346 NULLIFY (rtp%mos%admm)
347 IF ((dft_control%do_admm) .AND. my_mos_admn) THEN
348 IF (PRESENT(mos_aux)) THEN
349 cpassert(ASSOCIATED(mos_aux))
350 ELSE
351 cpabort("The optional argument mos_aux is missing which is required with ADMM")
352 END IF
353 ALLOCATE (rtp%mos%admm(2*nspin))
354 END IF
355 DO i = 1, nspin
356 DO j = 1, 2
357 IF (my_mos_old) CALL cp_fm_create(rtp%mos%old(2*(i - 1) + j), &
358 matrix_struct=mos(i)%mo_coeff%matrix_struct, &
359 name="mos_old"//trim(adjustl(cp_to_string(2*(i - 1) + j))))
360 IF (my_mos_new) CALL cp_fm_create(rtp%mos%new(2*(i - 1) + j), &
361 matrix_struct=mos(i)%mo_coeff%matrix_struct, &
362 name="mos_new"//trim(adjustl(cp_to_string(2*(i - 1) + j))))
363 IF (my_mos_next) CALL cp_fm_create(rtp%mos%next(2*(i - 1) + j), &
364 matrix_struct=mos(i)%mo_coeff%matrix_struct, &
365 name="mos_next"//trim(adjustl(cp_to_string(2*(i - 1) + j))))
366 IF ((dft_control%do_admm) .AND. my_mos_admn) THEN
367 CALL cp_fm_create(rtp%mos%admm(2*(i - 1) + j), &
368 matrix_struct=mos_aux(i)%mo_coeff%matrix_struct, &
369 name="mos_admm"//trim(adjustl(cp_to_string(2*(i - 1) + j))))
370 END IF
371 END DO
372 END DO
373
374 END SUBROUTINE rt_prop_create_mos
375
376! **************************************************************************************************
377!> \brief ...
378!> \param rtp ...
379!> \param exp_H_old ...
380!> \param exp_H_new ...
381!> \param H_last_iter ...
382!> \param rho_old ...
383!> \param rho_next ...
384!> \param rho_new ...
385!> \param mos ...
386!> \param mos_new ...
387!> \param mos_old ...
388!> \param mos_next ...
389!> \param S_inv ...
390!> \param S_half ...
391!> \param S_minus_half ...
392!> \param B_mat ...
393!> \param C_mat ...
394!> \param propagator_matrix ...
395!> \param mixing ...
396!> \param mixing_factor ...
397!> \param S_der ...
398!> \param dt ...
399!> \param nsteps ...
400!> \param SinvH ...
401!> \param SinvH_imag ...
402!> \param SinvB ...
403!> \param admm_mos ...
404! **************************************************************************************************
405 SUBROUTINE get_rtp(rtp, exp_H_old, exp_H_new, H_last_iter, rho_old, rho_next, rho_new, mos, mos_new, mos_old, mos_next, &
406 S_inv, S_half, S_minus_half, B_mat, C_mat, propagator_matrix, mixing, mixing_factor, &
407 S_der, dt, nsteps, SinvH, SinvH_imag, SinvB, admm_mos)
408
409 TYPE(rt_prop_type), INTENT(IN) :: rtp
410 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
411 POINTER :: exp_h_old, exp_h_new, h_last_iter, &
412 rho_old, rho_next, rho_new
413 TYPE(rtp_mos_type), OPTIONAL, POINTER :: mos
414 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mos_new, mos_old, mos_next
415 TYPE(dbcsr_type), OPTIONAL, POINTER :: s_inv, s_half, s_minus_half, b_mat
416 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
417 POINTER :: c_mat, propagator_matrix
418 LOGICAL, OPTIONAL :: mixing
419 REAL(dp), INTENT(out), OPTIONAL :: mixing_factor
420 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
421 POINTER :: s_der
422 REAL(dp), INTENT(out), OPTIONAL :: dt
423 INTEGER, INTENT(out), OPTIONAL :: nsteps
424 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
425 POINTER :: sinvh, sinvh_imag, sinvb
426 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: admm_mos
427
428 IF (PRESENT(exp_h_old)) exp_h_old => rtp%exp_H_old
429 IF (PRESENT(exp_h_new)) exp_h_new => rtp%exp_H_new
430 IF (PRESENT(h_last_iter)) h_last_iter => rtp%H_last_iter
431 IF (PRESENT(propagator_matrix)) propagator_matrix => rtp%propagator_matrix
432
433 IF (PRESENT(rho_old)) rho_old => rtp%rho%old
434 IF (PRESENT(rho_next)) rho_next => rtp%rho%next
435 IF (PRESENT(rho_new)) rho_new => rtp%rho%new
436 IF (PRESENT(mos)) mos => rtp%mos
437 IF (PRESENT(mos_old)) mos_old => rtp%mos%old
438 IF (PRESENT(mos_new)) mos_new => rtp%mos%new
439 IF (PRESENT(mos_next)) mos_next => rtp%mos%next
440 IF (PRESENT(admm_mos)) admm_mos => rtp%mos%admm
441
442 IF (PRESENT(s_inv)) s_inv => rtp%S_inv
443 IF (PRESENT(s_half)) s_half => rtp%S_half
444 IF (PRESENT(s_minus_half)) s_minus_half => rtp%S_minus_half
445 IF (PRESENT(b_mat)) b_mat => rtp%B_mat
446 IF (PRESENT(c_mat)) c_mat => rtp%C_mat
447 IF (PRESENT(sinvh)) sinvh => rtp%SinvH
448 IF (PRESENT(sinvh_imag)) sinvh_imag => rtp%SinvH_imag
449 IF (PRESENT(sinvb)) sinvb => rtp%SinvB
450 IF (PRESENT(s_der)) s_der => rtp%S_der
451
452 IF (PRESENT(dt)) dt = rtp%dt
453 IF (PRESENT(mixing)) mixing = rtp%mixing
454 IF (PRESENT(mixing_factor)) mixing_factor = rtp%mixing_factor
455 IF (PRESENT(nsteps)) nsteps = rtp%nsteps
456
457 END SUBROUTINE get_rtp
458
459! **************************************************************************************************
460!> \brief ...
461!> \param rtp ...
462! **************************************************************************************************
463 SUBROUTINE rt_prop_release(rtp)
464 TYPE(rt_prop_type), INTENT(inout) :: rtp
465
466 CALL dbcsr_deallocate_matrix_set(rtp%exp_H_old)
467 CALL dbcsr_deallocate_matrix_set(rtp%exp_H_new)
468 CALL dbcsr_deallocate_matrix_set(rtp%H_last_iter)
469 CALL dbcsr_deallocate_matrix_set(rtp%propagator_matrix)
470 IF (ASSOCIATED(rtp%rho)) THEN
471 IF (ASSOCIATED(rtp%rho%old)) &
472 CALL dbcsr_deallocate_matrix_set(rtp%rho%old)
473 IF (ASSOCIATED(rtp%rho%next)) &
474 CALL dbcsr_deallocate_matrix_set(rtp%rho%next)
475 IF (ASSOCIATED(rtp%rho%new)) &
476 CALL dbcsr_deallocate_matrix_set(rtp%rho%new)
477 DEALLOCATE (rtp%rho)
478 END IF
479
480 CALL rt_prop_release_mos(rtp)
481
482 CALL dbcsr_deallocate_matrix(rtp%S_inv)
483 CALL dbcsr_deallocate_matrix(rtp%S_half)
484 CALL dbcsr_deallocate_matrix(rtp%S_minus_half)
485 IF (ASSOCIATED(rtp%B_mat)) &
486 CALL dbcsr_deallocate_matrix(rtp%B_mat)
487 IF (ASSOCIATED(rtp%C_mat)) &
488 CALL dbcsr_deallocate_matrix_set(rtp%C_mat)
489 IF (ASSOCIATED(rtp%S_der)) &
490 CALL dbcsr_deallocate_matrix_set(rtp%S_der)
491 IF (ASSOCIATED(rtp%SinvH)) &
492 CALL dbcsr_deallocate_matrix_set(rtp%SinvH)
493 IF (ASSOCIATED(rtp%SinvH_imag)) &
494 CALL dbcsr_deallocate_matrix_set(rtp%SinvH_imag)
495 IF (ASSOCIATED(rtp%SinvB)) &
496 CALL dbcsr_deallocate_matrix_set(rtp%SinvB)
497 IF (ASSOCIATED(rtp%history)) &
498 CALL rtp_history_release(rtp)
499 DEALLOCATE (rtp%orders)
500 END SUBROUTINE rt_prop_release
501
502! **************************************************************************************************
503!> \brief Deallocated the mos for rtp...
504!> \param rtp ...
505! **************************************************************************************************
506 SUBROUTINE rt_prop_release_mos(rtp)
507 TYPE(rt_prop_type), INTENT(inout) :: rtp
508
509 IF (ASSOCIATED(rtp%mos)) THEN
510 IF (ASSOCIATED(rtp%mos%old)) &
511 CALL cp_fm_release(rtp%mos%old)
512 IF (ASSOCIATED(rtp%mos%new)) &
513 CALL cp_fm_release(rtp%mos%new)
514 IF (ASSOCIATED(rtp%mos%next)) &
515 CALL cp_fm_release(rtp%mos%next)
516 IF (ASSOCIATED(rtp%mos%admm)) &
517 CALL cp_fm_release(rtp%mos%admm)
518 CALL cp_fm_struct_release(rtp%ao_ao_fmstruct)
519 DEALLOCATE (rtp%mos)
520 END IF
521
522 END SUBROUTINE rt_prop_release_mos
523! **************************************************************************************************
524!> \brief ...
525!> \param rtp ...
526!> \param aspc_order ...
527! **************************************************************************************************
528 SUBROUTINE rtp_history_create(rtp, aspc_order)
529 TYPE(rt_prop_type), INTENT(inout) :: rtp
530 INTEGER, INTENT(in) :: aspc_order
531
532 INTEGER :: i, j, nmat
533 TYPE(rtp_history_type), POINTER :: history
534
535 NULLIFY (history)
536 ALLOCATE (rtp%history)
537 history => rtp%history
538
539 NULLIFY (history%rho_history, history%mo_history, history%s_history)
540 IF (aspc_order .GT. 0) THEN
541 IF (rtp%linear_scaling) THEN
542 nmat = SIZE(rtp%rho%new)
543 CALL dbcsr_allocate_matrix_set(history%rho_history, nmat, aspc_order)
544 DO i = 1, nmat
545 DO j = 1, aspc_order
546 CALL dbcsr_init_p(history%rho_history(i, j)%matrix)
547 CALL dbcsr_create(history%rho_history(i, j)%matrix, &
548 name="rho_hist"//trim(adjustl(cp_to_string(i))), &
549 template=rtp%rho%new(1)%matrix)
550 END DO
551 END DO
552 ELSE
553 nmat = SIZE(rtp%mos%old)
554 ALLOCATE (history%mo_history(nmat, aspc_order))
555 DO i = 1, nmat
556 DO j = 1, aspc_order
557 CALL cp_fm_create(history%mo_history(i, j), &
558 matrix_struct=rtp%mos%new(i)%matrix_struct, &
559 name="mo_hist"//trim(adjustl(cp_to_string(i))))
560 END DO
561 END DO
562 ALLOCATE (history%s_history(aspc_order))
563 DO i = 1, aspc_order
564 NULLIFY (history%s_history(i)%matrix)
565 END DO
566 END IF
567 END IF
568
569 END SUBROUTINE rtp_history_create
570
571! **************************************************************************************************
572!> \brief ...
573!> \param rtp ...
574! **************************************************************************************************
575 SUBROUTINE rtp_history_release(rtp)
576 TYPE(rt_prop_type), INTENT(inout) :: rtp
577
578 INTEGER :: i
579
580 IF (ASSOCIATED(rtp%history%rho_history)) THEN
581 CALL dbcsr_deallocate_matrix_set(rtp%history%rho_history)
582 END IF
583
584 CALL cp_fm_release(rtp%history%mo_history)
585
586 IF (ASSOCIATED(rtp%history%s_history)) THEN
587 DO i = 1, SIZE(rtp%history%s_history)
588 IF (ASSOCIATED(rtp%history%s_history(i)%matrix)) &
589 CALL dbcsr_deallocate_matrix(rtp%history%s_history(i)%matrix)
590 END DO
591 DEALLOCATE (rtp%history%s_history)
592 END IF
593 DEALLOCATE (rtp%history)
594
595 END SUBROUTINE rtp_history_release
596
597END MODULE rt_propagation_types
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
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_types::cp_fm_release
Definition cp_fm_types.F:87
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::kunert2003
integer, save, public kunert2003
Definition bibliography.F:36
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:233
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
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_get_el_struct
type(cp_fm_struct_type) function, pointer, public fm_pool_get_el_struct(pool)
returns the structure of the elements in this pool
Definition cp_fm_pool_types.F:249
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_get
subroutine, public cp_fm_struct_get(fmstruct, para_env, context, descriptor, ncol_block, nrow_block, nrow_global, ncol_global, first_p_pos, row_indices, col_indices, nrow_local, ncol_local, nrow_locals, ncol_locals, local_leading_dimension)
returns the values of various attributes of the matrix structure
Definition cp_fm_struct.F:440
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_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
rt_propagation_types
Types and set_get for real time propagation depending on runtype and diagonalization method different...
Definition rt_propagation_types.F:21
rt_propagation_types::rt_prop_release_mos
subroutine, public rt_prop_release_mos(rtp)
Deallocated the mos for rtp...
Definition rt_propagation_types.F:507
rt_propagation_types::rt_prop_create_mos
subroutine, public rt_prop_create_mos(rtp, mos, mpools, dft_control, mos_aux, init_mos_old, init_mos_new, init_mos_next, init_mos_admn)
Initialize the mos for rtp.
Definition rt_propagation_types.F:294
rt_propagation_types::rt_prop_create
subroutine, public rt_prop_create(rtp, mos, mpools, dft_control, template, linear_scaling, mos_aux)
...
Definition rt_propagation_types.F:148
rt_propagation_types::rtp_create_sinvh_imag
subroutine, public rtp_create_sinvh_imag(rtp, nspins)
Initialize SinvH_imag for rtp.
Definition rt_propagation_types.F:266
rt_propagation_types::rtp_history_create
subroutine, public rtp_history_create(rtp, aspc_order)
...
Definition rt_propagation_types.F:529
rt_propagation_types::get_rtp
subroutine, public get_rtp(rtp, exp_h_old, exp_h_new, h_last_iter, rho_old, rho_next, rho_new, mos, mos_new, mos_old, mos_next, s_inv, s_half, s_minus_half, b_mat, c_mat, propagator_matrix, mixing, mixing_factor, s_der, dt, nsteps, sinvh, sinvh_imag, sinvb, admm_mos)
...
Definition rt_propagation_types.F:408
rt_propagation_types::rt_prop_release
subroutine, public rt_prop_release(rtp)
...
Definition rt_propagation_types.F:464
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_control_types::rtp_control_type
Definition cp_control_types.F:73
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:70
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
qs_matrix_pools::qs_matrix_pools_type
container for the pools of matrixes used by qs
Definition qs_matrix_pools.F:66
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
rt_propagation_types::rt_prop_type
Definition rt_propagation_types.F:76