Line data Source code
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 Types for mixed CDFT calculations
10 : !> \par History
11 : !> Separated CDFT routines from mixed_environment_types
12 : !> \author Nico Holmberg [01.2017]
13 : ! **************************************************************************************************
14 : MODULE mixed_cdft_types
15 : USE cp_array_utils, ONLY: cp_1d_r_p_type
16 : USE cp_blacs_env, ONLY: cp_blacs_env_release,&
17 : cp_blacs_env_type
18 : USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
19 : dbcsr_release_p,&
20 : dbcsr_type
21 : USE cp_fm_types, ONLY: cp_fm_release,&
22 : cp_fm_type
23 : USE cp_log_handling, ONLY: cp_logger_p_type,&
24 : cp_logger_release
25 : USE kinds, ONLY: dp
26 : USE pw_env_types, ONLY: pw_env_release,&
27 : pw_env_type
28 : USE qs_cdft_types, ONLY: cdft_control_release,&
29 : cdft_control_type
30 : USE qs_kind_types, ONLY: deallocate_qs_kind_set,&
31 : qs_kind_type
32 : #include "./base/base_uses.f90"
33 :
34 : IMPLICIT NONE
35 : PRIVATE
36 :
37 : ! **************************************************************************************************
38 : !> \brief Container for results related to a mixed CDFT calculation
39 : ! **************************************************************************************************
40 : TYPE mixed_cdft_result_type
41 : ! CDFT electronic couplings calculated with different methods
42 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: lowdin, nonortho, &
43 : rotation, wfn
44 : ! Energies of the CDFT states
45 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: energy
46 : ! Lagrangian multipliers of the CDFT constraints
47 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: strength
48 : ! Reliability metric for CDFT electronic couplings
49 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: metric
50 : ! The mixed CDFT Hamiltonian matrix
51 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: H
52 : ! Overlaps between CDFT states
53 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: S
54 : ! S^(-1/2)
55 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: S_minushalf
56 : ! Off-diagonal elements of the weight function matrices <Psi_j | w_i(r) | Psi_i>
57 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: Wad, Wda
58 : ! Diagonal elements of the weight function matrices, i.e., the constraint values
59 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: W_diagonal
60 : END TYPE mixed_cdft_result_type
61 :
62 : ! **************************************************************************************************
63 : !> \brief Container for mixed CDFT matrices
64 : ! **************************************************************************************************
65 : TYPE mixed_cdft_work_type
66 : ! Matrix representations of the CDFT weight functions
67 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: w_matrix => NULL()
68 : ! AO overlap matrix
69 : TYPE(dbcsr_type), POINTER :: mixed_matrix_s => NULL()
70 : ! MO coefficients of each CDFT state
71 : TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: mixed_mo_coeff => NULL()
72 : ! Density matrices of the CDFT states
73 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: density_matrix => NULL()
74 : END TYPE mixed_cdft_work_type
75 :
76 : ! **************************************************************************************************
77 : !> \brief Buffers for load balancing
78 : !> \param rank indices of the processors the data in this buffer should be sent to
79 : !> \param tag mpi tags for the messages to send
80 : !> \param cavity the cavity to send
81 : !> \param weight the weight to send
82 : !> \param gradients the gradients to send
83 : ! **************************************************************************************************
84 : TYPE buffers
85 : INTEGER :: rank(2) = -1, tag(2) = -1
86 : REAL(KIND=dp), POINTER, &
87 : DIMENSION(:, :, :) :: cavity => NULL(), weight => NULL()
88 : REAL(KIND=dp), POINTER, &
89 : DIMENSION(:, :, :, :) :: gradients => NULL()
90 : END TYPE buffers
91 : ! **************************************************************************************************
92 : !> \brief To build array of buffers
93 : !> \param buffs the pointer to the buffers type
94 : ! **************************************************************************************************
95 : TYPE p_buffers
96 : TYPE(buffers), DIMENSION(:), POINTER :: buffs => NULL()
97 : END TYPE p_buffers
98 : ! **************************************************************************************************
99 : !> \brief Information about load balancing
100 : !> \param matrix_info size of the target_list array to receive and grid point bounds of the data
101 : !> \param target_list the target_list array of the processor that sends me data
102 : ! **************************************************************************************************
103 : TYPE repl_info
104 : INTEGER, DIMENSION(:), POINTER :: matrix_info => NULL()
105 : INTEGER, DIMENSION(:, :), POINTER :: target_list => NULL()
106 : END TYPE repl_info
107 : ! **************************************************************************************************
108 : !> \brief Load balancing control for mixed CDFT calculation
109 : !> \param my_source index of the processor which will send this processor data
110 : !> \param distributed bounds that determine which grid points this processor will compute after
111 : !> applying load balancing (is_special = .FALSE.)
112 : !> \param my_dest_repl the dest_list arrays of all processors which send additional work to this
113 : !> processor (indices of the processors where the redistributed slices should be
114 : !> returned)
115 : !> \param dest_tags_repl tags for the send messages (is_special = .FALSE.)
116 : !> \param more_work allow heavily overloaded processors to redistribute more_work slices
117 : !> \param bo bounds of the data that this processor will send to other processors which tells the
118 : !> receivers how to rearrange the data correctly
119 : !> \param expected_work a list of the estimated work per processor
120 : !> \param prediction_error the difference between the estimated and actual work per processor
121 : !> \param target_list a list of processors to send data and the size of data to send
122 : !> \param recv_work flag that determines if this processor will receive data from others
123 : !> \param send_work flag that determines if this processor will send data to others
124 : !> \param recv_work_repl list of processor indices where this processor will send data during load
125 : !> balancing
126 : !> \param load_scale allow underloaded processors to accept load_scale additional work
127 : !> \param very_overloaded value to determine which processors are heavily overloaded
128 : !> \param cavity the cavity that this processor builds in addition to its own cavity defined
129 : !> on the grid points which were redistributed to this processor
130 : !> \param weight the weight that this processor builds in addition to its own weight
131 : !> \param gradients the gradients that this processor builds in addition to its own gradients
132 : !> \param sendbuffer buffer to hold the data this processor will send
133 : !> \param sendbuffer buffer to hold the data this processor will receive
134 : !> \param recv_info additional information on the data this processor will receive
135 : ! **************************************************************************************************
136 : TYPE mixed_cdft_dlb_type
137 : INTEGER :: my_source = -1, distributed(2) = -1, &
138 : my_dest_repl(2) = -1, dest_tags_repl(2) = -1, &
139 : more_work = -1
140 : INTEGER, DIMENSION(:), POINTER :: bo => NULL(), expected_work => NULL(), &
141 : prediction_error => NULL()
142 : INTEGER, DIMENSION(:, :), POINTER :: target_list => NULL()
143 : LOGICAL :: recv_work = .FALSE., send_work = .FALSE.
144 : LOGICAL, DIMENSION(:), POINTER :: recv_work_repl => NULL()
145 : REAL(KIND=dp) :: load_scale = 0.0_dp, very_overloaded = 0.0_dp
146 : REAL(KIND=dp), POINTER, &
147 : DIMENSION(:, :, :) :: cavity => NULL(), weight => NULL()
148 : REAL(KIND=dp), POINTER, &
149 : DIMENSION(:, :, :, :) :: gradients => NULL()
150 : ! Should convert to TYPE(p_buffers), POINTER
151 : TYPE(buffers), DIMENSION(:), POINTER :: sendbuff => NULL()
152 : TYPE(p_buffers), DIMENSION(:), POINTER :: recvbuff => NULL()
153 : TYPE(repl_info), DIMENSION(:), POINTER :: recv_info => NULL()
154 : END TYPE mixed_cdft_dlb_type
155 : ! **************************************************************************************************
156 : !> \brief Main mixed CDFT control type
157 : !> \param sim_step counter to keep track of the simulation step for MD
158 : !> \param multiplicity spin multiplicity
159 : !> \param nconstraint the number of constraints
160 : !> \param run_type what type of mixed CDFT simulation to perform
161 : !> \param source_list a list of processors which will send this processor data
162 : !> \param dest_list a list of processors which this processor will send data to
163 : !> \param recv_bo bounds of the data which this processor will receive (is_special = .FALSE.)
164 : !> \param source_list_save permanent copy of source_list which might get reallocated during
165 : !> load balancing
166 : !> \param dest_list_save permanent copy of dest_list which might get reallocated during
167 : !> load balancing
168 : !> \param source_list_bo bounds of the data which this processor will receive (is_special = .TRUE.)
169 : !> \param dest_list_bo bounds of the data this processor will send (is_special = .TRUE.)
170 : !> \param source_bo_save permanent copy of source_list_bo
171 : !> \param deset_bo_save permanent copy of dest_list_bo
172 : !> \param is_pencil flag controlling which scheme to use for constraint replication
173 : !> \param dlb flag to enable dynamic load balancing
174 : !> \param is_special another flag controlling which scheme to use for constraint replication
175 : !> \param first_iteration flag to mark the first iteration e.g. during MD to output information
176 : !> \param calculate_metric flag which determines if the coupling reliability metric should be computed
177 : !> \param wnf_ovelap_method flag to enable the wavefunction overlap method for computing the coupling
178 : !> \param has_unit_metric flag to determine if the basis set has unit metric
179 : !> \param use_lowdin flag which determines if Lowdin orthogonalization is used to compute the coupling
180 : !> \param do_ci flag which determines if a CDFT-CI calculation was requested
181 : !> \param nonortho_coupling flag which determines if the nonorthogonal CDFT interaction energies
182 : !> should be printed out
183 : !> \param identical_constraints flag which determines if the constraint definitions are identical
184 : !> across all CDFT states
185 : !> \param block_diagonalize flag which determines if the CDFT Hamiltonian should be block
186 : !> diagonalized
187 : !> \param constraint_type list of integers which determine what type of constraint should be applied
188 : !> to each constraint group
189 : !> \param eps_rho_rspace threshold to determine when the realspace density can be considered zero
190 : !> \param sim_dt timestep of the MD simulation
191 : !> \param eps_svd value that controls which matrix inversion method to use
192 : !> \param weight the constraint weight function
193 : !> \param cavity the confinement cavity: the weight function is nonzero only within the cavity
194 : !> \param cdft_control container for cdft_control_type
195 : !> \param sendbuff buffer that holds the data to be replicated
196 : !> \param blacs_env the blacs_env needed to redistribute arrays during a coupling calculation
197 : !> \param results container for mixed CDFT results
198 : !> \param matrix container for mixed CDFT work matrices
199 : !> \param dlb_control container for load balancing structures
200 : !> \param qs_kind_set the qs_kind_set needed to setup a confinement cavity
201 : !> \param pw_env the pw_env that holds the fully distributed realspace grid
202 : !> \param occupations occupation numbers in case non-uniform occupation
203 : ! **************************************************************************************************
204 : TYPE mixed_cdft_type
205 : INTEGER :: sim_step = -1, multiplicity = -1, &
206 : nconstraint = -1, &
207 : run_type = -1
208 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: constraint_type
209 : INTEGER, POINTER, DIMENSION(:) :: source_list => NULL(), dest_list => NULL(), &
210 : recv_bo => NULL(), source_list_save => NULL(), &
211 : dest_list_save => NULL()
212 : INTEGER, POINTER, DIMENSION(:, :) :: source_list_bo => NULL(), dest_list_bo => NULL(), &
213 : source_bo_save => NULL(), dest_bo_save => NULL()
214 : LOGICAL :: is_pencil = .FALSE., dlb = .FALSE., &
215 : is_special = .FALSE., first_iteration = .FALSE., &
216 : calculate_metric = .FALSE., &
217 : wfn_overlap_method = .FALSE., &
218 : has_unit_metric = .FALSE., &
219 : use_lowdin = .FALSE., &
220 : do_ci = .FALSE., nonortho_coupling = .FALSE., &
221 : identical_constraints = .FALSE., &
222 : block_diagonalize = .FALSE.
223 : REAL(KIND=dp) :: eps_rho_rspace = 0.0_dp, sim_dt = 0.0_dp, &
224 : eps_svd = 0.0_dp
225 : REAL(KIND=dp), POINTER, DIMENSION(:, :, :) :: weight => NULL(), cavity => NULL()
226 : TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
227 : TYPE(buffers), DIMENSION(:), POINTER :: sendbuff => NULL()
228 : TYPE(cp_1d_r_p_type), ALLOCATABLE, &
229 : DIMENSION(:, :) :: occupations
230 : TYPE(cp_blacs_env_type), POINTER :: blacs_env => NULL()
231 : TYPE(cp_logger_p_type), DIMENSION(:), POINTER :: sub_logger => NULL()
232 : TYPE(mixed_cdft_result_type) :: results = mixed_cdft_result_type()
233 : TYPE(mixed_cdft_work_type) :: matrix = mixed_cdft_work_type()
234 : TYPE(mixed_cdft_dlb_type), POINTER :: dlb_control => NULL()
235 : TYPE(pw_env_type), POINTER :: pw_env => NULL()
236 : TYPE(qs_kind_type), DIMENSION(:), &
237 : POINTER :: qs_kind_set => NULL()
238 : END TYPE mixed_cdft_type
239 :
240 : ! **************************************************************************************************
241 : !> \brief Container for constraint settings to check consistency of force_evals
242 : ! **************************************************************************************************
243 : TYPE mixed_cdft_settings_type
244 : LOGICAL :: is_spherical = .FALSE., &
245 : is_odd = .FALSE.
246 : LOGICAL, DIMENSION(:, :), POINTER :: sb => NULL()
247 : INTEGER :: ncdft = -1, &
248 : max_nkinds = -1
249 : INTEGER, DIMENSION(2, 3) :: bo = -1
250 : INTEGER, DIMENSION(:), POINTER :: grid_span => NULL(), &
251 : spherical => NULL(), &
252 : odd => NULL()
253 : INTEGER, DIMENSION(:, :), POINTER :: si => NULL(), &
254 : rs_dims => NULL(), &
255 : atoms => NULL(), &
256 : npts => NULL()
257 : REAL(KIND=dp) :: radius = 0.0_dp
258 : REAL(KIND=dp), DIMENSION(:), POINTER :: cutoff => NULL(), &
259 : rel_cutoff => NULL()
260 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: sr => NULL(), &
261 : coeffs => NULL(), &
262 : cutoffs => NULL(), &
263 : radii => NULL()
264 : END TYPE mixed_cdft_settings_type
265 :
266 : ! *** Public data types ***
267 :
268 : PUBLIC :: mixed_cdft_type, &
269 : mixed_cdft_settings_type
270 :
271 : ! *** Public subroutines ***
272 :
273 : PUBLIC :: mixed_cdft_type_create, &
274 : mixed_cdft_type_release, &
275 : mixed_cdft_result_type_set, &
276 : mixed_cdft_result_type_release, &
277 : mixed_cdft_work_type_init, &
278 : mixed_cdft_work_type_release
279 :
280 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_cdft_types'
281 :
282 : CONTAINS
283 :
284 : ! **************************************************************************************************
285 : !> \brief inits the given mixed_cdft_type
286 : !> \param cdft_control the object to init
287 : !> \author Nico Holmberg [01.2017]
288 : ! **************************************************************************************************
289 78 : SUBROUTINE mixed_cdft_type_create(cdft_control)
290 : TYPE(mixed_cdft_type), POINTER :: cdft_control
291 :
292 78 : NULLIFY (cdft_control%pw_env, cdft_control%blacs_env, cdft_control%qs_kind_set)
293 78 : NULLIFY (cdft_control%dlb_control, cdft_control%dest_list_bo, cdft_control%dest_list)
294 78 : NULLIFY (cdft_control%dest_bo_save, cdft_control%dest_list_save, cdft_control%source_list)
295 78 : NULLIFY (cdft_control%source_list_save, cdft_control%source_bo_save, cdft_control%source_list_bo)
296 78 : NULLIFY (cdft_control%cavity, cdft_control%weight, cdft_control%sendbuff)
297 78 : NULLIFY (cdft_control%cdft_control, cdft_control%recv_bo)
298 78 : NULLIFY (cdft_control%sub_logger)
299 :
300 78 : END SUBROUTINE mixed_cdft_type_create
301 :
302 : ! **************************************************************************************************
303 : !> \brief releases the given mixed_cdft_type
304 : !> \param cdft_control the object to release
305 : !> \author Nico Holmberg [01.2017]
306 : ! **************************************************************************************************
307 78 : SUBROUTINE mixed_cdft_type_release(cdft_control)
308 : TYPE(mixed_cdft_type), POINTER :: cdft_control
309 :
310 : INTEGER :: i, j
311 :
312 78 : CALL pw_env_release(cdft_control%pw_env)
313 78 : IF (ASSOCIATED(cdft_control%dest_list)) THEN
314 24 : DEALLOCATE (cdft_control%dest_list)
315 : END IF
316 78 : IF (ASSOCIATED(cdft_control%dest_list_save)) THEN
317 0 : DEALLOCATE (cdft_control%dest_list_save)
318 : END IF
319 78 : IF (ASSOCIATED(cdft_control%dest_list_bo)) THEN
320 0 : DEALLOCATE (cdft_control%dest_list_bo)
321 : END IF
322 78 : IF (ASSOCIATED(cdft_control%dest_bo_save)) THEN
323 0 : DEALLOCATE (cdft_control%dest_bo_save)
324 : END IF
325 78 : IF (ASSOCIATED(cdft_control%source_list)) THEN
326 24 : DEALLOCATE (cdft_control%source_list)
327 : END IF
328 78 : IF (ASSOCIATED(cdft_control%source_list_save)) THEN
329 0 : DEALLOCATE (cdft_control%source_list_save)
330 : END IF
331 78 : IF (ASSOCIATED(cdft_control%source_list_bo)) THEN
332 0 : DEALLOCATE (cdft_control%source_list_bo)
333 : END IF
334 78 : IF (ASSOCIATED(cdft_control%source_bo_save)) THEN
335 0 : DEALLOCATE (cdft_control%source_bo_save)
336 : END IF
337 78 : IF (ASSOCIATED(cdft_control%recv_bo)) THEN
338 24 : DEALLOCATE (cdft_control%recv_bo)
339 : END IF
340 78 : IF (ASSOCIATED(cdft_control%weight)) THEN
341 0 : DEALLOCATE (cdft_control%weight)
342 : END IF
343 78 : IF (ASSOCIATED(cdft_control%cavity)) THEN
344 0 : DEALLOCATE (cdft_control%cavity)
345 : END IF
346 78 : IF (ALLOCATED(cdft_control%constraint_type)) THEN
347 78 : DEALLOCATE (cdft_control%constraint_type)
348 : END IF
349 78 : IF (ALLOCATED(cdft_control%occupations)) THEN
350 0 : DO i = 1, SIZE(cdft_control%occupations, 1)
351 0 : DO j = 1, SIZE(cdft_control%occupations, 2)
352 0 : IF (ASSOCIATED(cdft_control%occupations(i, j)%array)) THEN
353 0 : DEALLOCATE (cdft_control%occupations(i, j)%array)
354 : END IF
355 : END DO
356 : END DO
357 0 : DEALLOCATE (cdft_control%occupations)
358 : END IF
359 78 : IF (ASSOCIATED(cdft_control%dlb_control)) THEN
360 4 : CALL mixed_cdft_dlb_release(cdft_control%dlb_control)
361 : END IF
362 78 : IF (ASSOCIATED(cdft_control%sendbuff)) THEN
363 0 : DO i = 1, SIZE(cdft_control%sendbuff)
364 0 : CALL mixed_cdft_buffers_release(cdft_control%sendbuff(i))
365 : END DO
366 0 : DEALLOCATE (cdft_control%sendbuff)
367 : END IF
368 78 : IF (ASSOCIATED(cdft_control%cdft_control)) THEN
369 24 : CALL cdft_control_release(cdft_control%cdft_control)
370 24 : DEALLOCATE (cdft_control%cdft_control)
371 : END IF
372 78 : IF (ASSOCIATED(cdft_control%blacs_env)) THEN
373 78 : CALL cp_blacs_env_release(cdft_control%blacs_env)
374 : END IF
375 78 : IF (ASSOCIATED(cdft_control%qs_kind_set)) THEN
376 28 : CALL deallocate_qs_kind_set(cdft_control%qs_kind_set)
377 : END IF
378 78 : IF (ASSOCIATED(cdft_control%sub_logger)) THEN
379 132 : DO i = 1, SIZE(cdft_control%sub_logger)
380 132 : CALL cp_logger_release(cdft_control%sub_logger(i)%p)
381 : END DO
382 54 : DEALLOCATE (cdft_control%sub_logger)
383 : END IF
384 78 : CALL mixed_cdft_result_type_release(cdft_control%results)
385 78 : CALL mixed_cdft_work_type_release(cdft_control%matrix)
386 78 : DEALLOCATE (cdft_control)
387 :
388 78 : END SUBROUTINE mixed_cdft_type_release
389 :
390 : ! **************************************************************************************************
391 : !> \brief releases the given load balancing control
392 : !> \param dlb_control the object to release
393 : !> \author Nico Holmberg [01.2017]
394 : ! **************************************************************************************************
395 4 : SUBROUTINE mixed_cdft_dlb_release(dlb_control)
396 : TYPE(mixed_cdft_dlb_type), POINTER :: dlb_control
397 :
398 : INTEGER :: i
399 :
400 4 : IF (ASSOCIATED(dlb_control%recv_work_repl)) THEN
401 0 : DEALLOCATE (dlb_control%recv_work_repl)
402 : END IF
403 4 : IF (ASSOCIATED(dlb_control%sendbuff)) THEN
404 0 : DO i = 1, SIZE(dlb_control%sendbuff)
405 0 : CALL mixed_cdft_buffers_release(dlb_control%sendbuff(i))
406 : END DO
407 0 : DEALLOCATE (dlb_control%sendbuff)
408 : END IF
409 4 : IF (ASSOCIATED(dlb_control%recvbuff)) THEN
410 0 : DO i = 1, SIZE(dlb_control%recvbuff)
411 0 : CALL mixed_cdft_p_buffers_release(dlb_control%recvbuff(i))
412 : END DO
413 0 : DEALLOCATE (dlb_control%recvbuff)
414 : END IF
415 4 : IF (ASSOCIATED(dlb_control%recv_info)) THEN
416 0 : DO i = 1, SIZE(dlb_control%recv_info)
417 0 : IF (ASSOCIATED(dlb_control%recv_info(i)%matrix_info)) THEN
418 0 : DEALLOCATE (dlb_control%recv_info(i)%matrix_info)
419 : END IF
420 0 : IF (ASSOCIATED(dlb_control%recv_info(i)%target_list)) THEN
421 0 : DEALLOCATE (dlb_control%recv_info(i)%target_list)
422 : END IF
423 : END DO
424 0 : DEALLOCATE (dlb_control%recv_info)
425 : END IF
426 4 : IF (ASSOCIATED(dlb_control%bo)) THEN
427 0 : DEALLOCATE (dlb_control%bo)
428 : END IF
429 4 : IF (ASSOCIATED(dlb_control%expected_work)) THEN
430 0 : DEALLOCATE (dlb_control%expected_work)
431 : END IF
432 4 : IF (ASSOCIATED(dlb_control%prediction_error)) THEN
433 4 : DEALLOCATE (dlb_control%prediction_error)
434 : END IF
435 4 : IF (ASSOCIATED(dlb_control%target_list)) THEN
436 0 : DEALLOCATE (dlb_control%target_list)
437 : END IF
438 4 : IF (ASSOCIATED(dlb_control%cavity)) THEN
439 0 : DEALLOCATE (dlb_control%cavity)
440 : END IF
441 4 : IF (ASSOCIATED(dlb_control%weight)) THEN
442 0 : DEALLOCATE (dlb_control%weight)
443 : END IF
444 4 : IF (ASSOCIATED(dlb_control%gradients)) THEN
445 0 : DEALLOCATE (dlb_control%gradients)
446 : END IF
447 4 : DEALLOCATE (dlb_control)
448 :
449 4 : END SUBROUTINE mixed_cdft_dlb_release
450 :
451 : ! **************************************************************************************************
452 : !> \brief releases the given buffers
453 : !> \param buffer the object to release
454 : !> \author Nico Holmberg [01.2017]
455 : ! **************************************************************************************************
456 0 : SUBROUTINE mixed_cdft_buffers_release(buffer)
457 : TYPE(buffers) :: buffer
458 :
459 0 : IF (ASSOCIATED(buffer%cavity)) THEN
460 0 : DEALLOCATE (buffer%cavity)
461 : END IF
462 0 : IF (ASSOCIATED(buffer%weight)) THEN
463 0 : DEALLOCATE (buffer%weight)
464 : END IF
465 0 : IF (ASSOCIATED(buffer%gradients)) THEN
466 0 : DEALLOCATE (buffer%gradients)
467 : END IF
468 :
469 0 : END SUBROUTINE mixed_cdft_buffers_release
470 :
471 : ! **************************************************************************************************
472 : !> \brief releases the given pointer of buffers
473 : !> \param p_buffer the object to release
474 : !> \author Nico Holmberg [01.2017]
475 : ! **************************************************************************************************
476 0 : SUBROUTINE mixed_cdft_p_buffers_release(p_buffer)
477 : TYPE(p_buffers) :: p_buffer
478 :
479 : INTEGER :: i
480 :
481 0 : IF (ASSOCIATED(p_buffer%buffs)) THEN
482 0 : DO i = 1, SIZE(p_buffer%buffs)
483 0 : CALL mixed_cdft_buffers_release(p_buffer%buffs(i))
484 : END DO
485 0 : DEALLOCATE (p_buffer%buffs)
486 : END IF
487 :
488 0 : END SUBROUTINE mixed_cdft_p_buffers_release
489 :
490 : ! **************************************************************************************************
491 : !> \brief Updates arrays within the mixed CDFT result container
492 : !> \param results the array container
493 : !> \param lowdin CDFT electronic couplings from Lowdin orthogonalization
494 : !> \param wfn CDFT electronic couplings from wavefunction overlap method
495 : !> \param nonortho CDFT electronic couplings (interaction energies) before orthogonalization
496 : !> \param metric Reliability metric for CDFT electronic couplings
497 : !> \param rotation CDFT electronic couplings using the weight function matrix for orthogonalization
498 : !> \param H The mixed CDFT Hamiltonian
499 : !> \param S The overlap matrix between CDFT states
500 : !> \param Wad Integrals of type <Psi_a | w_d(r) | Psi_d>
501 : !> \param Wda Integrals of type <Psi_d | w_a(r) | Psi_a>
502 : !> \param W_diagonal Values of the CDFT constraints
503 : !> \param energy Energies of the CDFT states
504 : !> \param strength Lagrangian multipliers of the CDFT states
505 : !> \param S_minushalf S^(-1/2)
506 : !> \author Nico Holmberg [11.2017]
507 : ! **************************************************************************************************
508 1136 : SUBROUTINE mixed_cdft_result_type_set(results, lowdin, wfn, nonortho, metric, rotation, &
509 1136 : H, S, Wad, Wda, W_diagonal, energy, strength, S_minushalf)
510 : TYPE(mixed_cdft_result_type) :: results
511 : REAL(KIND=dp), DIMENSION(:), OPTIONAL :: lowdin, wfn, nonortho
512 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL :: metric
513 : REAL(KIND=dp), DIMENSION(:), OPTIONAL :: rotation
514 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL :: H, S, Wad, Wda, W_diagonal
515 : REAL(KIND=dp), DIMENSION(:), OPTIONAL :: energy
516 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL :: strength, S_minushalf
517 :
518 568 : IF (PRESENT(lowdin)) THEN
519 20 : IF (ALLOCATED(results%lowdin)) DEALLOCATE (results%lowdin)
520 60 : ALLOCATE (results%lowdin(SIZE(lowdin)))
521 40 : results%lowdin(:) = lowdin(:)
522 : END IF
523 568 : IF (PRESENT(wfn)) THEN
524 8 : IF (ALLOCATED(results%wfn)) DEALLOCATE (results%wfn)
525 24 : ALLOCATE (results%wfn(SIZE(wfn)))
526 20 : results%wfn(:) = wfn(:)
527 : END IF
528 568 : IF (PRESENT(nonortho)) THEN
529 18 : IF (ALLOCATED(results%nonortho)) DEALLOCATE (results%nonortho)
530 54 : ALLOCATE (results%nonortho(SIZE(nonortho)))
531 118 : results%nonortho(:) = nonortho(:)
532 : END IF
533 568 : IF (PRESENT(rotation)) THEN
534 96 : IF (ALLOCATED(results%rotation)) DEALLOCATE (results%rotation)
535 288 : ALLOCATE (results%rotation(SIZE(rotation)))
536 274 : results%rotation(:) = rotation(:)
537 : END IF
538 568 : IF (PRESENT(energy)) THEN
539 100 : IF (ALLOCATED(results%energy)) DEALLOCATE (results%energy)
540 300 : ALLOCATE (results%energy(SIZE(energy)))
541 324 : results%energy(:) = energy(:)
542 : END IF
543 568 : IF (PRESENT(strength)) THEN
544 100 : IF (ALLOCATED(results%strength)) DEALLOCATE (results%strength)
545 400 : ALLOCATE (results%strength(SIZE(strength, 1), SIZE(strength, 2)))
546 552 : results%strength(:, :) = strength(:, :)
547 : END IF
548 568 : IF (PRESENT(metric)) THEN
549 14 : IF (ALLOCATED(results%metric)) DEALLOCATE (results%metric)
550 56 : ALLOCATE (results%metric(SIZE(metric, 1), SIZE(metric, 2)))
551 78 : results%metric(:, :) = metric(:, :)
552 : END IF
553 568 : IF (PRESENT(H)) THEN
554 110 : IF (ALLOCATED(results%H)) DEALLOCATE (results%H)
555 440 : ALLOCATE (results%H(SIZE(H, 1), SIZE(H, 2)))
556 1038 : results%H(:, :) = H(:, :)
557 : END IF
558 568 : IF (PRESENT(S)) THEN
559 110 : IF (ALLOCATED(results%S)) DEALLOCATE (results%S)
560 440 : ALLOCATE (results%S(SIZE(S, 1), SIZE(S, 2)))
561 1038 : results%S(:, :) = S(:, :)
562 : END IF
563 568 : IF (PRESENT(S_minushalf)) THEN
564 100 : IF (ALLOCATED(results%S_minushalf)) DEALLOCATE (results%S_minushalf)
565 400 : ALLOCATE (results%S_minushalf(SIZE(S_minushalf, 1), SIZE(S_minushalf, 2)))
566 912 : results%S_minushalf(:, :) = S_minushalf(:, :)
567 : END IF
568 568 : IF (PRESENT(Wad)) THEN
569 2 : IF (ALLOCATED(results%Wad)) DEALLOCATE (results%Wad)
570 8 : ALLOCATE (results%Wad(SIZE(Wad, 1), SIZE(Wad, 2)))
571 6 : results%Wad(:, :) = Wad(:, :)
572 : END IF
573 568 : IF (PRESENT(Wda)) THEN
574 100 : IF (ALLOCATED(results%Wda)) DEALLOCATE (results%Wda)
575 400 : ALLOCATE (results%Wda(SIZE(Wda, 1), SIZE(Wda, 2)))
576 466 : results%Wda(:, :) = Wda(:, :)
577 : END IF
578 568 : IF (PRESENT(W_diagonal)) THEN
579 100 : IF (ALLOCATED(results%W_diagonal)) DEALLOCATE (results%W_diagonal)
580 400 : ALLOCATE (results%W_diagonal(SIZE(W_diagonal, 1), SIZE(W_diagonal, 2)))
581 552 : results%W_diagonal(:, :) = W_diagonal(:, :)
582 : END IF
583 :
584 568 : END SUBROUTINE mixed_cdft_result_type_set
585 :
586 : ! **************************************************************************************************
587 : !> \brief Releases all arrays within the mixed CDFT result container
588 : !> \param results the container
589 : !> \author Nico Holmberg [11.2017]
590 : ! **************************************************************************************************
591 178 : SUBROUTINE mixed_cdft_result_type_release(results)
592 : TYPE(mixed_cdft_result_type) :: results
593 :
594 178 : IF (ALLOCATED(results%lowdin)) DEALLOCATE (results%lowdin)
595 178 : IF (ALLOCATED(results%wfn)) DEALLOCATE (results%wfn)
596 178 : IF (ALLOCATED(results%metric)) DEALLOCATE (results%metric)
597 178 : IF (ALLOCATED(results%nonortho)) DEALLOCATE (results%nonortho)
598 178 : IF (ALLOCATED(results%rotation)) DEALLOCATE (results%rotation)
599 178 : IF (ALLOCATED(results%H)) DEALLOCATE (results%H)
600 178 : IF (ALLOCATED(results%S)) DEALLOCATE (results%S)
601 178 : IF (ALLOCATED(results%S_minushalf)) DEALLOCATE (results%S_minushalf)
602 178 : IF (ALLOCATED(results%Wad)) DEALLOCATE (results%Wad)
603 178 : IF (ALLOCATED(results%Wda)) DEALLOCATE (results%Wda)
604 178 : IF (ALLOCATED(results%W_diagonal)) DEALLOCATE (results%W_diagonal)
605 178 : IF (ALLOCATED(results%energy)) DEALLOCATE (results%energy)
606 178 : IF (ALLOCATED(results%strength)) DEALLOCATE (results%strength)
607 :
608 178 : END SUBROUTINE mixed_cdft_result_type_release
609 :
610 : ! **************************************************************************************************
611 : !> \brief Initializes the mixed_cdft_work_type
612 : !> \param matrix the type to initialize
613 : !> \author Nico Holmberg [01.2017]
614 : ! **************************************************************************************************
615 100 : SUBROUTINE mixed_cdft_work_type_init(matrix)
616 : TYPE(mixed_cdft_work_type) :: matrix
617 :
618 100 : NULLIFY (matrix%w_matrix)
619 100 : NULLIFY (matrix%mixed_matrix_s)
620 100 : NULLIFY (matrix%mixed_mo_coeff)
621 100 : NULLIFY (matrix%density_matrix)
622 :
623 100 : END SUBROUTINE mixed_cdft_work_type_init
624 :
625 : ! **************************************************************************************************
626 : !> \brief Releases arrays within the mixed CDFT work matrix container
627 : !> \param matrix the container
628 : !> \author Nico Holmberg [01.2017]
629 : ! **************************************************************************************************
630 178 : SUBROUTINE mixed_cdft_work_type_release(matrix)
631 : TYPE(mixed_cdft_work_type) :: matrix
632 :
633 : INTEGER :: i, j
634 :
635 178 : IF (ASSOCIATED(matrix%w_matrix)) THEN
636 202 : DO i = 1, SIZE(matrix%w_matrix, 2)
637 430 : DO j = 1, SIZE(matrix%w_matrix, 1)
638 330 : CALL dbcsr_release_p(matrix%w_matrix(j, i)%matrix)
639 : END DO
640 : END DO
641 100 : DEALLOCATE (matrix%w_matrix)
642 : END IF
643 178 : IF (ASSOCIATED(matrix%mixed_matrix_s)) THEN
644 100 : CALL dbcsr_release_p(matrix%mixed_matrix_s)
645 : END IF
646 178 : IF (ASSOCIATED(matrix%mixed_mo_coeff)) THEN
647 294 : DO i = 1, SIZE(matrix%mixed_mo_coeff, 2)
648 730 : DO j = 1, SIZE(matrix%mixed_mo_coeff, 1)
649 630 : CALL cp_fm_release(matrix%mixed_mo_coeff(j, i))
650 : END DO
651 : END DO
652 100 : DEALLOCATE (matrix%mixed_mo_coeff)
653 : END IF
654 178 : IF (ASSOCIATED(matrix%density_matrix)) THEN
655 42 : DO i = 1, SIZE(matrix%density_matrix, 2)
656 102 : DO j = 1, SIZE(matrix%density_matrix, 1)
657 88 : CALL dbcsr_release_p(matrix%density_matrix(j, i)%matrix)
658 : END DO
659 : END DO
660 14 : DEALLOCATE (matrix%density_matrix)
661 : END IF
662 :
663 178 : END SUBROUTINE mixed_cdft_work_type_release
664 :
665 0 : END MODULE mixed_cdft_types
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