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 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_fm_types, ONLY: cp_fm_release,&
19 : cp_fm_type
20 : USE cp_log_handling, ONLY: cp_logger_p_type,&
21 : cp_logger_release
22 : USE dbcsr_api, ONLY: dbcsr_p_type,&
23 : dbcsr_release_p,&
24 : dbcsr_type
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
68 : ! AO overlap matrix
69 : TYPE(dbcsr_type), POINTER :: mixed_matrix_s
70 : ! MO coefficients of each CDFT state
71 : TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: mixed_mo_coeff
72 : ! Density matrices of the CDFT states
73 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: density_matrix
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), tag(2)
86 : REAL(KIND=dp), POINTER, &
87 : DIMENSION(:, :, :) :: cavity, weight
88 : REAL(KIND=dp), POINTER, &
89 : DIMENSION(:, :, :, :) :: gradients
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
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
105 : INTEGER, DIMENSION(:, :), POINTER :: target_list
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, distributed(2), &
138 : my_dest_repl(2), dest_tags_repl(2), &
139 : more_work
140 : INTEGER, DIMENSION(:), POINTER :: bo, expected_work, &
141 : prediction_error
142 : INTEGER, DIMENSION(:, :), POINTER :: target_list
143 : LOGICAL :: recv_work, send_work
144 : LOGICAL, DIMENSION(:), POINTER :: recv_work_repl
145 : REAL(KIND=dp) :: load_scale, very_overloaded
146 : REAL(KIND=dp), POINTER, &
147 : DIMENSION(:, :, :) :: cavity, weight
148 : REAL(KIND=dp), POINTER, &
149 : DIMENSION(:, :, :, :) :: gradients
150 : ! Should convert to TYPE(p_buffers), POINTER
151 : TYPE(buffers), DIMENSION(:), POINTER :: sendbuff
152 : TYPE(p_buffers), DIMENSION(:), POINTER :: recvbuff
153 : TYPE(repl_info), DIMENSION(:), POINTER :: recv_info
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, multiplicity, &
206 : nconstraint, &
207 : run_type
208 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: constraint_type
209 : INTEGER, POINTER, DIMENSION(:) :: source_list, dest_list, &
210 : recv_bo, source_list_save, &
211 : dest_list_save
212 : INTEGER, POINTER, DIMENSION(:, :) :: source_list_bo, dest_list_bo, &
213 : source_bo_save, dest_bo_save
214 : LOGICAL :: is_pencil, dlb, &
215 : is_special, first_iteration, &
216 : calculate_metric, &
217 : wfn_overlap_method, &
218 : has_unit_metric, &
219 : use_lowdin, &
220 : do_ci, nonortho_coupling, &
221 : identical_constraints, &
222 : block_diagonalize
223 : REAL(KIND=dp) :: eps_rho_rspace, sim_dt, &
224 : eps_svd
225 : REAL(KIND=dp), POINTER, DIMENSION(:, :, :) :: weight, cavity
226 : TYPE(cdft_control_type), POINTER :: cdft_control
227 : TYPE(buffers), DIMENSION(:), POINTER :: sendbuff
228 : TYPE(cp_1d_r_p_type), ALLOCATABLE, &
229 : DIMENSION(:, :) :: occupations
230 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
231 : TYPE(cp_logger_p_type), DIMENSION(:), POINTER :: sub_logger
232 : TYPE(mixed_cdft_result_type) :: results
233 : TYPE(mixed_cdft_work_type) :: matrix
234 : TYPE(mixed_cdft_dlb_type), POINTER :: dlb_control
235 : TYPE(pw_env_type), POINTER :: pw_env
236 : TYPE(qs_kind_type), DIMENSION(:), &
237 : POINTER :: qs_kind_set
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, &
245 : is_odd
246 : LOGICAL, DIMENSION(:, :), POINTER :: sb
247 : INTEGER :: ncdft, &
248 : max_nkinds
249 : INTEGER, DIMENSION(2, 3) :: bo
250 : INTEGER, DIMENSION(:), POINTER :: grid_span, &
251 : spherical, &
252 : odd
253 : INTEGER, DIMENSION(:, :), POINTER :: si, &
254 : rs_dims, &
255 : atoms, &
256 : npts
257 : REAL(KIND=dp) :: radius
258 : REAL(KIND=dp), DIMENSION(:), POINTER :: cutoff, &
259 : rel_cutoff
260 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: sr, &
261 : coeffs, &
262 : cutoffs, &
263 : radii
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 72 : SUBROUTINE mixed_cdft_type_create(cdft_control)
290 : TYPE(mixed_cdft_type), POINTER :: cdft_control
291 :
292 72 : NULLIFY (cdft_control%pw_env, cdft_control%blacs_env, cdft_control%qs_kind_set)
293 72 : NULLIFY (cdft_control%dlb_control, cdft_control%dest_list_bo, cdft_control%dest_list)
294 72 : NULLIFY (cdft_control%dest_bo_save, cdft_control%dest_list_save, cdft_control%source_list)
295 72 : NULLIFY (cdft_control%source_list_save, cdft_control%source_bo_save, cdft_control%source_list_bo)
296 72 : NULLIFY (cdft_control%cavity, cdft_control%weight, cdft_control%sendbuff)
297 72 : NULLIFY (cdft_control%cdft_control, cdft_control%recv_bo)
298 72 : NULLIFY (cdft_control%sub_logger)
299 :
300 72 : 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 72 : SUBROUTINE mixed_cdft_type_release(cdft_control)
308 : TYPE(mixed_cdft_type), POINTER :: cdft_control
309 :
310 : INTEGER :: i, j
311 :
312 72 : CALL pw_env_release(cdft_control%pw_env)
313 72 : IF (ASSOCIATED(cdft_control%dest_list)) &
314 22 : DEALLOCATE (cdft_control%dest_list)
315 72 : IF (ASSOCIATED(cdft_control%dest_list_save)) &
316 0 : DEALLOCATE (cdft_control%dest_list_save)
317 72 : IF (ASSOCIATED(cdft_control%dest_list_bo)) &
318 0 : DEALLOCATE (cdft_control%dest_list_bo)
319 72 : IF (ASSOCIATED(cdft_control%dest_bo_save)) &
320 0 : DEALLOCATE (cdft_control%dest_bo_save)
321 72 : IF (ASSOCIATED(cdft_control%source_list)) &
322 22 : DEALLOCATE (cdft_control%source_list)
323 72 : IF (ASSOCIATED(cdft_control%source_list_save)) &
324 0 : DEALLOCATE (cdft_control%source_list_save)
325 72 : IF (ASSOCIATED(cdft_control%source_list_bo)) &
326 0 : DEALLOCATE (cdft_control%source_list_bo)
327 72 : IF (ASSOCIATED(cdft_control%source_bo_save)) &
328 0 : DEALLOCATE (cdft_control%source_bo_save)
329 72 : IF (ASSOCIATED(cdft_control%recv_bo)) &
330 22 : DEALLOCATE (cdft_control%recv_bo)
331 72 : IF (ASSOCIATED(cdft_control%weight)) &
332 0 : DEALLOCATE (cdft_control%weight)
333 72 : IF (ASSOCIATED(cdft_control%cavity)) &
334 0 : DEALLOCATE (cdft_control%cavity)
335 72 : IF (ALLOCATED(cdft_control%constraint_type)) &
336 72 : DEALLOCATE (cdft_control%constraint_type)
337 72 : IF (ALLOCATED(cdft_control%occupations)) THEN
338 0 : DO i = 1, SIZE(cdft_control%occupations, 1)
339 0 : DO j = 1, SIZE(cdft_control%occupations, 2)
340 0 : IF (ASSOCIATED(cdft_control%occupations(i, j)%array)) &
341 0 : DEALLOCATE (cdft_control%occupations(i, j)%array)
342 : END DO
343 : END DO
344 0 : DEALLOCATE (cdft_control%occupations)
345 : END IF
346 72 : IF (ASSOCIATED(cdft_control%dlb_control)) &
347 4 : CALL mixed_cdft_dlb_release(cdft_control%dlb_control)
348 72 : IF (ASSOCIATED(cdft_control%sendbuff)) THEN
349 0 : DO i = 1, SIZE(cdft_control%sendbuff)
350 0 : CALL mixed_cdft_buffers_release(cdft_control%sendbuff(i))
351 : END DO
352 0 : DEALLOCATE (cdft_control%sendbuff)
353 : END IF
354 72 : IF (ASSOCIATED(cdft_control%cdft_control)) THEN
355 22 : CALL cdft_control_release(cdft_control%cdft_control)
356 22 : DEALLOCATE (cdft_control%cdft_control)
357 : END IF
358 72 : IF (ASSOCIATED(cdft_control%blacs_env)) &
359 72 : CALL cp_blacs_env_release(cdft_control%blacs_env)
360 72 : IF (ASSOCIATED(cdft_control%qs_kind_set)) &
361 28 : CALL deallocate_qs_kind_set(cdft_control%qs_kind_set)
362 72 : IF (ASSOCIATED(cdft_control%sub_logger)) THEN
363 124 : DO i = 1, SIZE(cdft_control%sub_logger)
364 124 : CALL cp_logger_release(cdft_control%sub_logger(i)%p)
365 : END DO
366 50 : DEALLOCATE (cdft_control%sub_logger)
367 : END IF
368 72 : CALL mixed_cdft_result_type_release(cdft_control%results)
369 72 : CALL mixed_cdft_work_type_release(cdft_control%matrix)
370 72 : DEALLOCATE (cdft_control)
371 :
372 72 : END SUBROUTINE mixed_cdft_type_release
373 :
374 : ! **************************************************************************************************
375 : !> \brief releases the given load balancing control
376 : !> \param dlb_control the object to release
377 : !> \author Nico Holmberg [01.2017]
378 : ! **************************************************************************************************
379 4 : SUBROUTINE mixed_cdft_dlb_release(dlb_control)
380 : TYPE(mixed_cdft_dlb_type), POINTER :: dlb_control
381 :
382 : INTEGER :: i
383 :
384 4 : IF (ASSOCIATED(dlb_control%recv_work_repl)) &
385 0 : DEALLOCATE (dlb_control%recv_work_repl)
386 4 : IF (ASSOCIATED(dlb_control%sendbuff)) THEN
387 0 : DO i = 1, SIZE(dlb_control%sendbuff)
388 0 : CALL mixed_cdft_buffers_release(dlb_control%sendbuff(i))
389 : END DO
390 0 : DEALLOCATE (dlb_control%sendbuff)
391 : END IF
392 4 : IF (ASSOCIATED(dlb_control%recvbuff)) THEN
393 0 : DO i = 1, SIZE(dlb_control%recvbuff)
394 0 : CALL mixed_cdft_p_buffers_release(dlb_control%recvbuff(i))
395 : END DO
396 0 : DEALLOCATE (dlb_control%recvbuff)
397 : END IF
398 4 : IF (ASSOCIATED(dlb_control%recv_info)) THEN
399 0 : DO i = 1, SIZE(dlb_control%recv_info)
400 0 : IF (ASSOCIATED(dlb_control%recv_info(i)%matrix_info)) &
401 0 : DEALLOCATE (dlb_control%recv_info(i)%matrix_info)
402 0 : IF (ASSOCIATED(dlb_control%recv_info(i)%target_list)) &
403 0 : DEALLOCATE (dlb_control%recv_info(i)%target_list)
404 : END DO
405 0 : DEALLOCATE (dlb_control%recv_info)
406 : END IF
407 4 : IF (ASSOCIATED(dlb_control%bo)) &
408 0 : DEALLOCATE (dlb_control%bo)
409 4 : IF (ASSOCIATED(dlb_control%expected_work)) &
410 0 : DEALLOCATE (dlb_control%expected_work)
411 4 : IF (ASSOCIATED(dlb_control%prediction_error)) &
412 4 : DEALLOCATE (dlb_control%prediction_error)
413 4 : IF (ASSOCIATED(dlb_control%target_list)) &
414 0 : DEALLOCATE (dlb_control%target_list)
415 4 : IF (ASSOCIATED(dlb_control%cavity)) &
416 0 : DEALLOCATE (dlb_control%cavity)
417 4 : IF (ASSOCIATED(dlb_control%weight)) &
418 0 : DEALLOCATE (dlb_control%weight)
419 4 : IF (ASSOCIATED(dlb_control%gradients)) &
420 0 : DEALLOCATE (dlb_control%gradients)
421 4 : DEALLOCATE (dlb_control)
422 :
423 4 : END SUBROUTINE mixed_cdft_dlb_release
424 :
425 : ! **************************************************************************************************
426 : !> \brief releases the given buffers
427 : !> \param buffer the object to release
428 : !> \author Nico Holmberg [01.2017]
429 : ! **************************************************************************************************
430 0 : SUBROUTINE mixed_cdft_buffers_release(buffer)
431 : TYPE(buffers) :: buffer
432 :
433 0 : IF (ASSOCIATED(buffer%cavity)) &
434 0 : DEALLOCATE (buffer%cavity)
435 0 : IF (ASSOCIATED(buffer%weight)) &
436 0 : DEALLOCATE (buffer%weight)
437 0 : IF (ASSOCIATED(buffer%gradients)) &
438 0 : DEALLOCATE (buffer%gradients)
439 :
440 0 : END SUBROUTINE mixed_cdft_buffers_release
441 :
442 : ! **************************************************************************************************
443 : !> \brief releases the given pointer of buffers
444 : !> \param p_buffer the object to release
445 : !> \author Nico Holmberg [01.2017]
446 : ! **************************************************************************************************
447 0 : SUBROUTINE mixed_cdft_p_buffers_release(p_buffer)
448 : TYPE(p_buffers) :: p_buffer
449 :
450 : INTEGER :: i
451 :
452 0 : IF (ASSOCIATED(p_buffer%buffs)) THEN
453 0 : DO i = 1, SIZE(p_buffer%buffs)
454 0 : CALL mixed_cdft_buffers_release(p_buffer%buffs(i))
455 : END DO
456 0 : DEALLOCATE (p_buffer%buffs)
457 : END IF
458 :
459 0 : END SUBROUTINE mixed_cdft_p_buffers_release
460 :
461 : ! **************************************************************************************************
462 : !> \brief Updates arrays within the mixed CDFT result container
463 : !> \param results the array container
464 : !> \param lowdin CDFT electronic couplings from Lowdin orthogonalization
465 : !> \param wfn CDFT electronic couplings from wavefunction overlap method
466 : !> \param nonortho CDFT electronic couplings (interaction energies) before orthogonalization
467 : !> \param metric Reliability metric for CDFT electronic couplings
468 : !> \param rotation CDFT electronic couplings using the weight function matrix for orthogonalization
469 : !> \param H The mixed CDFT Hamiltonian
470 : !> \param S The overlap matrix between CDFT states
471 : !> \param Wad Integrals of type <Psi_a | w_d(r) | Psi_d>
472 : !> \param Wda Integrals of type <Psi_d | w_a(r) | Psi_a>
473 : !> \param W_diagonal Values of the CDFT constraints
474 : !> \param energy Energies of the CDFT states
475 : !> \param strength Lagrangian multipliers of the CDFT states
476 : !> \param S_minushalf S^(-1/2)
477 : !> \author Nico Holmberg [11.2017]
478 : ! **************************************************************************************************
479 1076 : SUBROUTINE mixed_cdft_result_type_set(results, lowdin, wfn, nonortho, metric, rotation, &
480 1076 : H, S, Wad, Wda, W_diagonal, energy, strength, S_minushalf)
481 : TYPE(mixed_cdft_result_type) :: results
482 : REAL(KIND=dp), DIMENSION(:), OPTIONAL :: lowdin, wfn, nonortho
483 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL :: metric
484 : REAL(KIND=dp), DIMENSION(:), OPTIONAL :: rotation
485 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL :: H, S, Wad, Wda, W_diagonal
486 : REAL(KIND=dp), DIMENSION(:), OPTIONAL :: energy
487 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL :: strength, S_minushalf
488 :
489 538 : IF (PRESENT(lowdin)) THEN
490 20 : IF (ALLOCATED(results%lowdin)) DEALLOCATE (results%lowdin)
491 60 : ALLOCATE (results%lowdin(SIZE(lowdin)))
492 40 : results%lowdin(:) = lowdin(:)
493 : END IF
494 538 : IF (PRESENT(wfn)) THEN
495 8 : IF (ALLOCATED(results%wfn)) DEALLOCATE (results%wfn)
496 24 : ALLOCATE (results%wfn(SIZE(wfn)))
497 20 : results%wfn(:) = wfn(:)
498 : END IF
499 538 : IF (PRESENT(nonortho)) THEN
500 18 : IF (ALLOCATED(results%nonortho)) DEALLOCATE (results%nonortho)
501 54 : ALLOCATE (results%nonortho(SIZE(nonortho)))
502 118 : results%nonortho(:) = nonortho(:)
503 : END IF
504 538 : IF (PRESENT(rotation)) THEN
505 90 : IF (ALLOCATED(results%rotation)) DEALLOCATE (results%rotation)
506 270 : ALLOCATE (results%rotation(SIZE(rotation)))
507 262 : results%rotation(:) = rotation(:)
508 : END IF
509 538 : IF (PRESENT(energy)) THEN
510 94 : IF (ALLOCATED(results%energy)) DEALLOCATE (results%energy)
511 282 : ALLOCATE (results%energy(SIZE(energy)))
512 306 : results%energy(:) = energy(:)
513 : END IF
514 538 : IF (PRESENT(strength)) THEN
515 94 : IF (ALLOCATED(results%strength)) DEALLOCATE (results%strength)
516 376 : ALLOCATE (results%strength(SIZE(strength, 1), SIZE(strength, 2)))
517 522 : results%strength(:, :) = strength(:, :)
518 : END IF
519 538 : IF (PRESENT(metric)) THEN
520 14 : IF (ALLOCATED(results%metric)) DEALLOCATE (results%metric)
521 56 : ALLOCATE (results%metric(SIZE(metric, 1), SIZE(metric, 2)))
522 78 : results%metric(:, :) = metric(:, :)
523 : END IF
524 538 : IF (PRESENT(H)) THEN
525 104 : IF (ALLOCATED(results%H)) DEALLOCATE (results%H)
526 416 : ALLOCATE (results%H(SIZE(H, 1), SIZE(H, 2)))
527 996 : results%H(:, :) = H(:, :)
528 : END IF
529 538 : IF (PRESENT(S)) THEN
530 104 : IF (ALLOCATED(results%S)) DEALLOCATE (results%S)
531 416 : ALLOCATE (results%S(SIZE(S, 1), SIZE(S, 2)))
532 996 : results%S(:, :) = S(:, :)
533 : END IF
534 538 : IF (PRESENT(S_minushalf)) THEN
535 94 : IF (ALLOCATED(results%S_minushalf)) DEALLOCATE (results%S_minushalf)
536 376 : ALLOCATE (results%S_minushalf(SIZE(S_minushalf, 1), SIZE(S_minushalf, 2)))
537 870 : results%S_minushalf(:, :) = S_minushalf(:, :)
538 : END IF
539 538 : IF (PRESENT(Wad)) THEN
540 2 : IF (ALLOCATED(results%Wad)) DEALLOCATE (results%Wad)
541 8 : ALLOCATE (results%Wad(SIZE(Wad, 1), SIZE(Wad, 2)))
542 6 : results%Wad(:, :) = Wad(:, :)
543 : END IF
544 538 : IF (PRESENT(Wda)) THEN
545 94 : IF (ALLOCATED(results%Wda)) DEALLOCATE (results%Wda)
546 376 : ALLOCATE (results%Wda(SIZE(Wda, 1), SIZE(Wda, 2)))
547 448 : results%Wda(:, :) = Wda(:, :)
548 : END IF
549 538 : IF (PRESENT(W_diagonal)) THEN
550 94 : IF (ALLOCATED(results%W_diagonal)) DEALLOCATE (results%W_diagonal)
551 376 : ALLOCATE (results%W_diagonal(SIZE(W_diagonal, 1), SIZE(W_diagonal, 2)))
552 522 : results%W_diagonal(:, :) = W_diagonal(:, :)
553 : END IF
554 :
555 538 : END SUBROUTINE mixed_cdft_result_type_set
556 :
557 : ! **************************************************************************************************
558 : !> \brief Releases all arrays within the mixed CDFT result container
559 : !> \param results the container
560 : !> \author Nico Holmberg [11.2017]
561 : ! **************************************************************************************************
562 166 : SUBROUTINE mixed_cdft_result_type_release(results)
563 : TYPE(mixed_cdft_result_type) :: results
564 :
565 166 : IF (ALLOCATED(results%lowdin)) DEALLOCATE (results%lowdin)
566 166 : IF (ALLOCATED(results%wfn)) DEALLOCATE (results%wfn)
567 166 : IF (ALLOCATED(results%metric)) DEALLOCATE (results%metric)
568 166 : IF (ALLOCATED(results%nonortho)) DEALLOCATE (results%nonortho)
569 166 : IF (ALLOCATED(results%rotation)) DEALLOCATE (results%rotation)
570 166 : IF (ALLOCATED(results%H)) DEALLOCATE (results%H)
571 166 : IF (ALLOCATED(results%S)) DEALLOCATE (results%S)
572 166 : IF (ALLOCATED(results%S_minushalf)) DEALLOCATE (results%S_minushalf)
573 166 : IF (ALLOCATED(results%Wad)) DEALLOCATE (results%Wad)
574 166 : IF (ALLOCATED(results%Wda)) DEALLOCATE (results%Wda)
575 166 : IF (ALLOCATED(results%W_diagonal)) DEALLOCATE (results%W_diagonal)
576 166 : IF (ALLOCATED(results%energy)) DEALLOCATE (results%energy)
577 166 : IF (ALLOCATED(results%strength)) DEALLOCATE (results%strength)
578 :
579 166 : END SUBROUTINE mixed_cdft_result_type_release
580 :
581 : ! **************************************************************************************************
582 : !> \brief Initializes the mixed_cdft_work_type
583 : !> \param matrix the type to initialize
584 : !> \author Nico Holmberg [01.2017]
585 : ! **************************************************************************************************
586 94 : SUBROUTINE mixed_cdft_work_type_init(matrix)
587 : TYPE(mixed_cdft_work_type) :: matrix
588 :
589 94 : NULLIFY (matrix%w_matrix)
590 94 : NULLIFY (matrix%mixed_matrix_s)
591 94 : NULLIFY (matrix%mixed_mo_coeff)
592 94 : NULLIFY (matrix%density_matrix)
593 :
594 94 : END SUBROUTINE mixed_cdft_work_type_init
595 :
596 : ! **************************************************************************************************
597 : !> \brief Releases arrays within the mixed CDFT work matrix container
598 : !> \param matrix the container
599 : !> \author Nico Holmberg [01.2017]
600 : ! **************************************************************************************************
601 166 : SUBROUTINE mixed_cdft_work_type_release(matrix)
602 : TYPE(mixed_cdft_work_type) :: matrix
603 :
604 : INTEGER :: i, j
605 :
606 166 : IF (ASSOCIATED(matrix%w_matrix)) THEN
607 190 : DO i = 1, SIZE(matrix%w_matrix, 2)
608 406 : DO j = 1, SIZE(matrix%w_matrix, 1)
609 312 : CALL dbcsr_release_p(matrix%w_matrix(j, i)%matrix)
610 : END DO
611 : END DO
612 94 : DEALLOCATE (matrix%w_matrix)
613 : END IF
614 166 : IF (ASSOCIATED(matrix%mixed_matrix_s)) THEN
615 94 : CALL dbcsr_release_p(matrix%mixed_matrix_s)
616 : END IF
617 166 : IF (ASSOCIATED(matrix%mixed_mo_coeff)) THEN
618 282 : DO i = 1, SIZE(matrix%mixed_mo_coeff, 2)
619 706 : DO j = 1, SIZE(matrix%mixed_mo_coeff, 1)
620 612 : CALL cp_fm_release(matrix%mixed_mo_coeff(j, i))
621 : END DO
622 : END DO
623 94 : DEALLOCATE (matrix%mixed_mo_coeff)
624 : END IF
625 166 : IF (ASSOCIATED(matrix%density_matrix)) THEN
626 42 : DO i = 1, SIZE(matrix%density_matrix, 2)
627 102 : DO j = 1, SIZE(matrix%density_matrix, 1)
628 88 : CALL dbcsr_release_p(matrix%density_matrix(j, i)%matrix)
629 : END DO
630 : END DO
631 14 : DEALLOCATE (matrix%density_matrix)
632 : END IF
633 :
634 166 : END SUBROUTINE mixed_cdft_work_type_release
635 :
636 0 : END MODULE mixed_cdft_types
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