Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 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 :
21 : MODULE 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
135 : CONTAINS
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 : ! **************************************************************************************************
147 198 : 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 :
160 198 : CALL cite_reference(Kunert2003)
161 :
162 198 : NULLIFY (rtp_control)
163 :
164 198 : rtp_control => dft_control%rtp_control
165 :
166 198 : nspin = dft_control%nspins
167 :
168 198 : NULLIFY (rtp%mos, rtp%rho)
169 198 : rtp%linear_scaling = linear_scaling
170 :
171 198 : IF (rtp%linear_scaling) THEN
172 90 : ALLOCATE (rtp%rho)
173 90 : NULLIFY (rtp%rho%old)
174 90 : CALL dbcsr_allocate_matrix_set(rtp%rho%old, 2*nspin)
175 90 : NULLIFY (rtp%rho%next)
176 90 : CALL dbcsr_allocate_matrix_set(rtp%rho%next, 2*nspin)
177 90 : NULLIFY (rtp%rho%new)
178 90 : CALL dbcsr_allocate_matrix_set(rtp%rho%new, 2*nspin)
179 346 : DO i = 1, 2*nspin
180 256 : CALL dbcsr_init_p(rtp%rho%old(i)%matrix)
181 256 : CALL dbcsr_create(rtp%rho%old(i)%matrix, template=template, matrix_type="N")
182 256 : CALL dbcsr_init_p(rtp%rho%next(i)%matrix)
183 256 : CALL dbcsr_create(rtp%rho%next(i)%matrix, template=template, matrix_type="N")
184 256 : CALL dbcsr_init_p(rtp%rho%new(i)%matrix)
185 346 : CALL dbcsr_create(rtp%rho%new(i)%matrix, template=template, matrix_type="N")
186 : END DO
187 : ELSE
188 108 : IF (PRESENT(mos_aux)) THEN
189 26 : CALL rt_prop_create_mos(rtp, mos, mpools, dft_control, mos_aux)
190 : ELSE
191 82 : CALL rt_prop_create_mos(rtp, mos, mpools, dft_control)
192 : END IF
193 : END IF
194 :
195 198 : NULLIFY (rtp%exp_H_old)
196 198 : NULLIFY (rtp%exp_H_new)
197 198 : NULLIFY (rtp%H_last_iter)
198 198 : NULLIFY (rtp%propagator_matrix)
199 198 : CALL dbcsr_allocate_matrix_set(rtp%exp_H_old, 2*nspin)
200 198 : CALL dbcsr_allocate_matrix_set(rtp%exp_H_new, 2*nspin)
201 198 : CALL dbcsr_allocate_matrix_set(rtp%H_last_iter, 2*nspin)
202 198 : CALL dbcsr_allocate_matrix_set(rtp%propagator_matrix, 2*nspin)
203 730 : DO i = 1, 2*nspin
204 532 : CALL dbcsr_init_p(rtp%exp_H_old(i)%matrix)
205 532 : CALL dbcsr_create(rtp%exp_H_old(i)%matrix, template=template, matrix_type="N")
206 532 : CALL dbcsr_init_p(rtp%exp_H_new(i)%matrix)
207 532 : CALL dbcsr_create(rtp%exp_H_new(i)%matrix, template=template, matrix_type="N")
208 532 : CALL dbcsr_init_p(rtp%H_last_iter(i)%matrix)
209 532 : CALL dbcsr_create(rtp%H_last_iter(i)%matrix, template=template, matrix_type="N")
210 532 : CALL dbcsr_init_p(rtp%propagator_matrix(i)%matrix)
211 730 : CALL dbcsr_create(rtp%propagator_matrix(i)%matrix, template=template, matrix_type="N")
212 : END DO
213 198 : NULLIFY (rtp%S_inv)
214 198 : ALLOCATE (rtp%S_inv)
215 198 : CALL dbcsr_create(rtp%S_inv, template=template, matrix_type="S")
216 198 : NULLIFY (rtp%S_half)
217 198 : ALLOCATE (rtp%S_half)
218 198 : CALL dbcsr_create(rtp%S_half, template=template, matrix_type="S")
219 198 : NULLIFY (rtp%S_minus_half)
220 198 : ALLOCATE (rtp%S_minus_half)
221 198 : CALL dbcsr_create(rtp%S_minus_half, template=template, matrix_type="S")
222 198 : NULLIFY (rtp%B_mat)
223 198 : NULLIFY (rtp%C_mat)
224 198 : NULLIFY (rtp%S_der)
225 198 : NULLIFY (rtp%SinvH)
226 198 : NULLIFY (rtp%SinvB)
227 198 : IF (.NOT. rtp_control%fixed_ions) THEN
228 72 : ALLOCATE (rtp%B_mat)
229 72 : CALL dbcsr_create(rtp%B_mat, template=template, matrix_type="N")
230 72 : CALL dbcsr_allocate_matrix_set(rtp%C_mat, 3)
231 72 : CALL dbcsr_allocate_matrix_set(rtp%S_der, 9)
232 72 : CALL dbcsr_allocate_matrix_set(rtp%SinvH, nspin)
233 72 : CALL dbcsr_allocate_matrix_set(rtp%SinvB, nspin)
234 156 : DO i = 1, nspin
235 84 : CALL dbcsr_init_p(rtp%SinvH(i)%matrix)
236 84 : CALL dbcsr_create(rtp%SinvH(i)%matrix, template=template, matrix_type="N")
237 84 : CALL dbcsr_init_p(rtp%SinvB(i)%matrix)
238 156 : CALL dbcsr_create(rtp%SinvB(i)%matrix, template=template, matrix_type="N")
239 : END DO
240 288 : DO i = 1, 3
241 216 : CALL dbcsr_init_p(rtp%C_mat(i)%matrix)
242 288 : CALL dbcsr_create(rtp%C_mat(i)%matrix, template=template, matrix_type="N")
243 : END DO
244 720 : DO i = 1, 9
245 648 : CALL dbcsr_init_p(rtp%S_der(i)%matrix)
246 720 : CALL dbcsr_create(rtp%S_der(i)%matrix, template=template, matrix_type="N")
247 : END DO
248 : END IF
249 594 : ALLOCATE (rtp%orders(2, nspin))
250 198 : rtp_control%converged = .FALSE.
251 198 : rtp%matrix_update = .TRUE.
252 198 : rtp%narn_old = 0
253 198 : rtp%istep = 0
254 198 : rtp%iter = 0
255 198 : rtp%do_hfx = .FALSE.
256 198 : rtp%track_imag_density = .FALSE.
257 :
258 198 : END SUBROUTINE rt_prop_create
259 :
260 : ! **************************************************************************************************
261 : !> \brief Initialize SinvH_imag for rtp
262 : !> \param rtp ...
263 : !> \param nspins ...
264 : ! **************************************************************************************************
265 22 : SUBROUTINE rtp_create_SinvH_imag(rtp, nspins)
266 : TYPE(rt_prop_type), INTENT(INOUT) :: rtp
267 : INTEGER :: nspins
268 :
269 : INTEGER :: i
270 :
271 22 : NULLIFY (rtp%SinvH_imag)
272 22 : CALL dbcsr_allocate_matrix_set(rtp%SinvH_imag, nspins)
273 46 : DO i = 1, nspins
274 24 : CALL dbcsr_init_p(rtp%SinvH_imag(i)%matrix)
275 46 : CALL dbcsr_create(rtp%SinvH_imag(i)%matrix, template=rtp%SinvH(1)%matrix, matrix_type="N")
276 : END DO
277 :
278 22 : 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 : ! **************************************************************************************************
292 148 : 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
305 148 : TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
306 : TYPE(cp_fm_struct_type), POINTER :: ao_mo_fmstruct
307 :
308 148 : IF (PRESENT(init_mos_old)) THEN
309 40 : my_mos_old = init_mos_old
310 : ELSE
311 : my_mos_old = .TRUE.
312 : END IF
313 :
314 148 : IF (PRESENT(init_mos_new)) THEN
315 40 : my_mos_new = init_mos_new
316 : ELSE
317 : my_mos_new = .TRUE.
318 : END IF
319 :
320 148 : IF (PRESENT(init_mos_next)) THEN
321 40 : my_mos_next = init_mos_next
322 : ELSE
323 : my_mos_next = .TRUE.
324 : END IF
325 :
326 148 : IF (PRESENT(init_mos_admn)) THEN
327 40 : my_mos_admn = init_mos_admn
328 : ELSE
329 : my_mos_admn = .TRUE.
330 : END IF
331 :
332 148 : nspin = dft_control%nspins
333 148 : CALL mpools_get(mpools, ao_mo_fm_pools=ao_mo_fm_pools)
334 148 : ao_mo_fmstruct => fm_pool_get_el_struct(ao_mo_fm_pools(1)%pool)
335 148 : CALL cp_fm_struct_get(ao_mo_fmstruct, nrow_block=nrow_block)
336 148 : 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, &
341 148 : template_fmstruct=ao_mo_fmstruct)
342 148 : IF (.NOT. (ASSOCIATED(rtp%mos))) ALLOCATE (rtp%mos)
343 852 : IF (my_mos_old) ALLOCATE (rtp%mos%old(2*nspin))
344 852 : IF (my_mos_new) ALLOCATE (rtp%mos%new(2*nspin))
345 640 : IF (my_mos_next) ALLOCATE (rtp%mos%next(2*nspin))
346 148 : NULLIFY (rtp%mos%admm)
347 148 : IF ((dft_control%do_admm) .AND. my_mos_admn) THEN
348 8 : IF (PRESENT(mos_aux)) THEN
349 8 : CPASSERT(ASSOCIATED(mos_aux))
350 : ELSE
351 0 : CPABORT("The optional argument mos_aux is missing which is required with ADMM")
352 : END IF
353 40 : ALLOCATE (rtp%mos%admm(2*nspin))
354 : END IF
355 352 : DO i = 1, nspin
356 760 : DO j = 1, 2
357 408 : IF (my_mos_old) CALL cp_fm_create(rtp%mos%old(2*(i - 1) + j), &
358 : matrix_struct=mos(i)%mo_coeff%matrix_struct, &
359 408 : name="mos_old"//TRIM(ADJUSTL(cp_to_string(2*(i - 1) + j))))
360 408 : IF (my_mos_new) CALL cp_fm_create(rtp%mos%new(2*(i - 1) + j), &
361 : matrix_struct=mos(i)%mo_coeff%matrix_struct, &
362 408 : name="mos_new"//TRIM(ADJUSTL(cp_to_string(2*(i - 1) + j))))
363 408 : IF (my_mos_next) CALL cp_fm_create(rtp%mos%next(2*(i - 1) + j), &
364 : matrix_struct=mos(i)%mo_coeff%matrix_struct, &
365 276 : name="mos_next"//TRIM(ADJUSTL(cp_to_string(2*(i - 1) + j))))
366 612 : 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 16 : name="mos_admm"//TRIM(ADJUSTL(cp_to_string(2*(i - 1) + j))))
370 : END IF
371 : END DO
372 : END DO
373 :
374 148 : 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 31080 : 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 31080 : IF (PRESENT(exp_H_old)) exp_H_old => rtp%exp_H_old
429 31080 : IF (PRESENT(exp_H_new)) exp_H_new => rtp%exp_H_new
430 31080 : IF (PRESENT(H_last_iter)) H_last_iter => rtp%H_last_iter
431 31080 : IF (PRESENT(propagator_matrix)) propagator_matrix => rtp%propagator_matrix
432 :
433 31080 : IF (PRESENT(rho_old)) rho_old => rtp%rho%old
434 31080 : IF (PRESENT(rho_next)) rho_next => rtp%rho%next
435 31080 : IF (PRESENT(rho_new)) rho_new => rtp%rho%new
436 31080 : IF (PRESENT(mos)) mos => rtp%mos
437 31080 : IF (PRESENT(mos_old)) mos_old => rtp%mos%old
438 31080 : IF (PRESENT(mos_new)) mos_new => rtp%mos%new
439 31080 : IF (PRESENT(mos_next)) mos_next => rtp%mos%next
440 31080 : IF (PRESENT(admm_mos)) admm_mos => rtp%mos%admm
441 :
442 31080 : IF (PRESENT(S_inv)) S_inv => rtp%S_inv
443 31080 : IF (PRESENT(S_half)) S_half => rtp%S_half
444 31080 : IF (PRESENT(S_minus_half)) S_minus_half => rtp%S_minus_half
445 31080 : IF (PRESENT(B_mat)) B_mat => rtp%B_mat
446 31080 : IF (PRESENT(C_mat)) C_mat => rtp%C_mat
447 31080 : IF (PRESENT(SinvH)) SinvH => rtp%SinvH
448 31080 : IF (PRESENT(SinvH_imag)) SinvH_imag => rtp%SinvH_imag
449 31080 : IF (PRESENT(SinvB)) SinvB => rtp%SinvB
450 31080 : IF (PRESENT(S_der)) S_der => rtp%S_der
451 :
452 31080 : IF (PRESENT(dt)) dt = rtp%dt
453 31080 : IF (PRESENT(mixing)) mixing = rtp%mixing
454 31080 : IF (PRESENT(mixing_factor)) mixing_factor = rtp%mixing_factor
455 31080 : IF (PRESENT(nsteps)) nsteps = rtp%nsteps
456 :
457 31080 : END SUBROUTINE get_rtp
458 :
459 : ! **************************************************************************************************
460 : !> \brief ...
461 : !> \param rtp ...
462 : ! **************************************************************************************************
463 198 : SUBROUTINE rt_prop_release(rtp)
464 : TYPE(rt_prop_type), INTENT(inout) :: rtp
465 :
466 198 : CALL dbcsr_deallocate_matrix_set(rtp%exp_H_old)
467 198 : CALL dbcsr_deallocate_matrix_set(rtp%exp_H_new)
468 198 : CALL dbcsr_deallocate_matrix_set(rtp%H_last_iter)
469 198 : CALL dbcsr_deallocate_matrix_set(rtp%propagator_matrix)
470 198 : IF (ASSOCIATED(rtp%rho)) THEN
471 90 : IF (ASSOCIATED(rtp%rho%old)) &
472 90 : CALL dbcsr_deallocate_matrix_set(rtp%rho%old)
473 90 : IF (ASSOCIATED(rtp%rho%next)) &
474 90 : CALL dbcsr_deallocate_matrix_set(rtp%rho%next)
475 90 : IF (ASSOCIATED(rtp%rho%new)) &
476 90 : CALL dbcsr_deallocate_matrix_set(rtp%rho%new)
477 90 : DEALLOCATE (rtp%rho)
478 : END IF
479 :
480 198 : CALL rt_prop_release_mos(rtp)
481 :
482 198 : CALL dbcsr_deallocate_matrix(rtp%S_inv)
483 198 : CALL dbcsr_deallocate_matrix(rtp%S_half)
484 198 : CALL dbcsr_deallocate_matrix(rtp%S_minus_half)
485 198 : IF (ASSOCIATED(rtp%B_mat)) &
486 72 : CALL dbcsr_deallocate_matrix(rtp%B_mat)
487 198 : IF (ASSOCIATED(rtp%C_mat)) &
488 72 : CALL dbcsr_deallocate_matrix_set(rtp%C_mat)
489 198 : IF (ASSOCIATED(rtp%S_der)) &
490 72 : CALL dbcsr_deallocate_matrix_set(rtp%S_der)
491 198 : IF (ASSOCIATED(rtp%SinvH)) &
492 72 : CALL dbcsr_deallocate_matrix_set(rtp%SinvH)
493 198 : IF (ASSOCIATED(rtp%SinvH_imag)) &
494 22 : CALL dbcsr_deallocate_matrix_set(rtp%SinvH_imag)
495 198 : IF (ASSOCIATED(rtp%SinvB)) &
496 72 : CALL dbcsr_deallocate_matrix_set(rtp%SinvB)
497 198 : IF (ASSOCIATED(rtp%history)) &
498 198 : CALL rtp_history_release(rtp)
499 198 : DEALLOCATE (rtp%orders)
500 198 : END SUBROUTINE rt_prop_release
501 :
502 : ! **************************************************************************************************
503 : !> \brief Deallocated the mos for rtp...
504 : !> \param rtp ...
505 : ! **************************************************************************************************
506 238 : SUBROUTINE rt_prop_release_mos(rtp)
507 : TYPE(rt_prop_type), INTENT(inout) :: rtp
508 :
509 238 : IF (ASSOCIATED(rtp%mos)) THEN
510 148 : IF (ASSOCIATED(rtp%mos%old)) &
511 148 : CALL cp_fm_release(rtp%mos%old)
512 148 : IF (ASSOCIATED(rtp%mos%new)) &
513 148 : CALL cp_fm_release(rtp%mos%new)
514 148 : IF (ASSOCIATED(rtp%mos%next)) &
515 108 : CALL cp_fm_release(rtp%mos%next)
516 148 : IF (ASSOCIATED(rtp%mos%admm)) &
517 8 : CALL cp_fm_release(rtp%mos%admm)
518 148 : CALL cp_fm_struct_release(rtp%ao_ao_fmstruct)
519 148 : DEALLOCATE (rtp%mos)
520 : END IF
521 :
522 238 : END SUBROUTINE rt_prop_release_mos
523 : ! **************************************************************************************************
524 : !> \brief ...
525 : !> \param rtp ...
526 : !> \param aspc_order ...
527 : ! **************************************************************************************************
528 198 : 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 :
535 198 : NULLIFY (history)
536 198 : ALLOCATE (rtp%history)
537 198 : history => rtp%history
538 :
539 : NULLIFY (history%rho_history, history%mo_history, history%s_history)
540 198 : IF (aspc_order .GT. 0) THEN
541 198 : IF (rtp%linear_scaling) THEN
542 90 : nmat = SIZE(rtp%rho%new)
543 90 : CALL dbcsr_allocate_matrix_set(history%rho_history, nmat, aspc_order)
544 346 : DO i = 1, nmat
545 1114 : DO j = 1, aspc_order
546 768 : 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 1024 : template=rtp%rho%new(1)%matrix)
550 : END DO
551 : END DO
552 : ELSE
553 108 : nmat = SIZE(rtp%mos%old)
554 1584 : ALLOCATE (history%mo_history(nmat, aspc_order))
555 384 : DO i = 1, nmat
556 1212 : 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 1104 : name="mo_hist"//TRIM(ADJUSTL(cp_to_string(i))))
560 : END DO
561 : END DO
562 648 : ALLOCATE (history%s_history(aspc_order))
563 432 : DO i = 1, aspc_order
564 432 : NULLIFY (history%s_history(i)%matrix)
565 : END DO
566 : END IF
567 : END IF
568 :
569 198 : END SUBROUTINE rtp_history_create
570 :
571 : ! **************************************************************************************************
572 : !> \brief ...
573 : !> \param rtp ...
574 : ! **************************************************************************************************
575 198 : SUBROUTINE rtp_history_release(rtp)
576 : TYPE(rt_prop_type), INTENT(inout) :: rtp
577 :
578 : INTEGER :: i
579 :
580 198 : IF (ASSOCIATED(rtp%history%rho_history)) THEN
581 90 : CALL dbcsr_deallocate_matrix_set(rtp%history%rho_history)
582 : END IF
583 :
584 198 : CALL cp_fm_release(rtp%history%mo_history)
585 :
586 198 : IF (ASSOCIATED(rtp%history%s_history)) THEN
587 432 : DO i = 1, SIZE(rtp%history%s_history)
588 324 : IF (ASSOCIATED(rtp%history%s_history(i)%matrix)) &
589 316 : CALL dbcsr_deallocate_matrix(rtp%history%s_history(i)%matrix)
590 : END DO
591 108 : DEALLOCATE (rtp%history%s_history)
592 : END IF
593 198 : DEALLOCATE (rtp%history)
594 :
595 198 : END SUBROUTINE rtp_history_release
596 :
597 0 : END MODULE rt_propagation_types
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