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qs_fb_atomic_matrix_methods.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
8MODULE qs_fb_atomic_matrix_methods
9
10 USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,&
11 dbcsr_get_info,&
12 dbcsr_get_stored_coordinates,&
13 dbcsr_type
14 USE kinds, ONLY: dp,&
15 int_8
16 USE message_passing, ONLY: mp_para_env_type
17 USE qs_fb_atomic_halo_types, ONLY: fb_atomic_halo_atom_global2halo,&
18 fb_atomic_halo_get,&
19 fb_atomic_halo_has_data,&
20 fb_atomic_halo_list_get,&
21 fb_atomic_halo_list_obj,&
22 fb_atomic_halo_obj
23 USE qs_fb_com_tasks_types, ONLY: &
24 task_cost, task_dest, task_n_records, task_pair, task_src, &
25 fb_com_atom_pairs_calc_buffer_sizes, fb_com_atom_pairs_create, fb_com_atom_pairs_decode, &
26 fb_com_atom_pairs_get, fb_com_atom_pairs_has_data, fb_com_atom_pairs_init, &
27 fb_com_atom_pairs_nullify, fb_com_atom_pairs_obj, fb_com_atom_pairs_release, &
28 fb_com_tasks_build_atom_pairs, fb_com_tasks_create, fb_com_tasks_decode_pair, &
29 fb_com_tasks_encode_pair, fb_com_tasks_get, fb_com_tasks_nullify, fb_com_tasks_obj, &
30 fb_com_tasks_release, fb_com_tasks_set, fb_com_tasks_transpose_dest_src
31 USE qs_fb_matrix_data_types, ONLY: fb_matrix_data_get,&
32 fb_matrix_data_has_data,&
33 fb_matrix_data_obj
34#include "./base/base_uses.f90"
35
36 IMPLICIT NONE
37
38 PRIVATE
39
40 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_fb_atomic_matrix_methods'
41
42 PUBLIC :: fb_atmatrix_calc_size, &
43 fb_atmatrix_construct, &
44 fb_atmatrix_construct_2, &
45 fb_atmatrix_generate_com_pairs_2
46
47CONTAINS
48
49! **********************************************************************
50!> \brief Calculates the atomic matrix size from a given DBCSR matrix
51!> and atomic halo. It also calculates the first row (col) or the
52!> row (col) atomic blocks in the atomic matrix
53!> \param dbcsr_mat : pointer to the DBCSR matrix the atomic matrix is
54!> to be constructed from
55!> \param atomic_halo : the atomic halo used for defining the atomic
56!> matrix from the DBCSR matrix
57!> \param nrows : outputs total number of rows in the atomic matrix
58!> \param ncols : outputs total number of cols in the atomic matrix
59!> \param blk_row_start : first row in each atomic blk row in the
60!> atomic matrix
61!> \param blk_col_start : first col in each atomic blk col in the
62!> atomic matrix
63!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
64! **************************************************************************************************
65 SUBROUTINE fb_atmatrix_calc_size(dbcsr_mat, &
66 atomic_halo, &
67 nrows, &
68 ncols, &
69 blk_row_start, &
70 blk_col_start)
71 TYPE(dbcsr_type), POINTER :: dbcsr_mat
72 TYPE(fb_atomic_halo_obj), INTENT(IN) :: atomic_halo
73 INTEGER, INTENT(OUT) :: nrows, ncols
74 INTEGER, DIMENSION(:), INTENT(OUT) :: blk_row_start, blk_col_start
75
76 INTEGER :: ii, natoms_in_halo
77 INTEGER, DIMENSION(:), POINTER :: col_block_size_data, halo_atoms, &
78 row_block_size_data
79 LOGICAL :: check_ok
80
81 NULLIFY (halo_atoms, row_block_size_data, col_block_size_data)
82
83 CALL dbcsr_get_info(dbcsr_mat, row_blk_size=row_block_size_data, col_blk_size=col_block_size_data)
84 CALL fb_atomic_halo_get(atomic_halo=atomic_halo, &
85 natoms=natoms_in_halo, &
86 halo_atoms=halo_atoms)
87 check_ok = SIZE(blk_row_start) .GE. (natoms_in_halo + 1)
88 cpassert(check_ok)
89 check_ok = SIZE(blk_col_start) .GE. (natoms_in_halo + 1)
90 cpassert(check_ok)
91 blk_row_start = 0
92 blk_col_start = 0
93 nrows = 0
94 ncols = 0
95 DO ii = 1, natoms_in_halo
96 blk_row_start(ii) = nrows + 1
97 blk_col_start(ii) = ncols + 1
98 nrows = nrows + row_block_size_data(halo_atoms(ii))
99 ncols = ncols + col_block_size_data(halo_atoms(ii))
100 END DO
101 blk_row_start(natoms_in_halo + 1) = nrows + 1
102 blk_col_start(natoms_in_halo + 1) = ncols + 1
103 END SUBROUTINE fb_atmatrix_calc_size
104
105! ****************************************************************************
106!> \brief Constructs atomic matrix for filter basis method from a given
107!> DBCSR matrix and a set of atomic send and recv pairs
108!> corresponding to the matrix blocks that needs to be included
109!> in the atomic matrix. This version is for when we do MPI
110!> communications at every step, for each atomic matrix.
111!> \param dbcsr_mat : the DBCSR matrix the atomic matrix is to be
112!> constructed from
113!> \param atomic_halo : the atomic halo conrresponding to this atomic
114!> matrix
115!> \param para_env : cp2k parallel environment
116!> \param atomic_matrix : the atomic matrix to be constructed, it should
117!> have already been allocated prior entering
118!> this subroutine
119!> \param blk_row_start : first row in each atomic blk row in the
120!> atomic matrix
121!> \param blk_col_start : first col in each atomic blk col in the
122!> atomic matrix
123!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
124! **************************************************************************************************
125 SUBROUTINE fb_atmatrix_construct(dbcsr_mat, &
126 atomic_halo, &
127 para_env, &
128 atomic_matrix, &
129 blk_row_start, &
130 blk_col_start)
131 TYPE(dbcsr_type), POINTER :: dbcsr_mat
132 TYPE(fb_atomic_halo_obj), INTENT(IN) :: atomic_halo
133 TYPE(mp_para_env_type), POINTER :: para_env
134 REAL(kind=dp), DIMENSION(:, :), INTENT(OUT) :: atomic_matrix
135 INTEGER, DIMENSION(:), INTENT(IN) :: blk_row_start, blk_col_start
136
137 CHARACTER(LEN=*), PARAMETER :: routinen = 'fb_atmatrix_construct'
138
139 INTEGER :: handle, iatom, iatom_in_halo, ii, ind, ipair, ipe, jatom, jatom_in_halo, jj, &
140 ncols_blk, npairs_recv, npairs_send, nrows_blk, numprocs, pe, recv_encode, send_encode
141 INTEGER(KIND=int_8), DIMENSION(:), POINTER :: pairs_recv, pairs_send
142 INTEGER, ALLOCATABLE, DIMENSION(:) :: recv_disps, recv_pair_count, recv_pair_disps, &
143 recv_sizes, send_disps, send_pair_count, send_pair_disps, send_sizes
144 INTEGER, DIMENSION(:), POINTER :: col_block_size_data, row_block_size_data
145 LOGICAL :: found
146 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: recv_buf, send_buf
147 REAL(kind=dp), DIMENSION(:, :), POINTER :: mat_block
148 TYPE(fb_com_atom_pairs_obj) :: atom_pairs_recv, atom_pairs_send
149
150 CALL timeset(routinen, handle)
151
152 NULLIFY (pairs_send, pairs_recv, mat_block, &
153 row_block_size_data, col_block_size_data)
154 CALL fb_com_atom_pairs_nullify(atom_pairs_send)
155 CALL fb_com_atom_pairs_nullify(atom_pairs_recv)
156
157 ! initialise atomic matrix
158 IF (SIZE(atomic_matrix, 1) > 0 .AND. SIZE(atomic_matrix, 2) > 0) THEN
159 atomic_matrix = 0.0_dp
160 END IF
161
162 ! generate send and receive atomic pairs
163 CALL fb_com_atom_pairs_create(atom_pairs_send)
164 CALL fb_com_atom_pairs_create(atom_pairs_recv)
165 CALL fb_atmatrix_generate_com_pairs(dbcsr_mat, &
166 atomic_halo, &
167 para_env, &
168 atom_pairs_send, &
169 atom_pairs_recv)
170
171 ! get com pair informations
172 CALL fb_com_atom_pairs_get(atom_pairs=atom_pairs_send, &
173 pairs=pairs_send, &
174 npairs=npairs_send, &
175 natoms_encode=send_encode)
176 CALL fb_com_atom_pairs_get(atom_pairs=atom_pairs_recv, &
177 pairs=pairs_recv, &
178 npairs=npairs_recv, &
179 natoms_encode=recv_encode)
180
181 ! get para_env info
182 numprocs = para_env%num_pe
183
184 ! get dbcsr row and col block sizes
185 CALL dbcsr_get_info(dbcsr_mat, row_blk_size=row_block_size_data, col_blk_size=col_block_size_data)
186
187 ! allocate temporary arrays for send
188 ALLOCATE (send_sizes(numprocs))
189 ALLOCATE (send_disps(numprocs))
190 ALLOCATE (send_pair_count(numprocs))
191 ALLOCATE (send_pair_disps(numprocs))
192
193 ! setup send buffer sizes
194 CALL fb_com_atom_pairs_calc_buffer_sizes(atom_pairs_send, &
195 numprocs, &
196 row_block_size_data, &
197 col_block_size_data, &
198 send_sizes, &
199 send_disps, &
200 send_pair_count, &
201 send_pair_disps)
202 ! allocate send buffer
203 ALLOCATE (send_buf(sum(send_sizes)))
204
205 ! allocate temporary arrays for recv
206 ALLOCATE (recv_sizes(numprocs))
207 ALLOCATE (recv_disps(numprocs))
208 ALLOCATE (recv_pair_count(numprocs))
209 ALLOCATE (recv_pair_disps(numprocs))
210
211 ! setup recv buffer sizes
212 CALL fb_com_atom_pairs_calc_buffer_sizes(atom_pairs_recv, &
213 numprocs, &
214 row_block_size_data, &
215 col_block_size_data, &
216 recv_sizes, &
217 recv_disps, &
218 recv_pair_count, &
219 recv_pair_disps)
220 ! allocate recv buffer
221 ALLOCATE (recv_buf(sum(recv_sizes)))
222 ! do packing
223 DO ipe = 1, numprocs
224 ! need to reuse send_sizes as an accumulative displacement, so recalculate
225 send_sizes(ipe) = 0
226 DO ipair = 1, send_pair_count(ipe)
227 CALL fb_com_atom_pairs_decode(pairs_send(send_pair_disps(ipe) + ipair), &
228 pe, iatom, jatom, send_encode)
229 nrows_blk = row_block_size_data(iatom)
230 ncols_blk = col_block_size_data(jatom)
231 CALL dbcsr_get_block_p(matrix=dbcsr_mat, &
232 row=iatom, col=jatom, block=mat_block, &
233 found=found)
234 IF (.NOT. found) THEN
235 cpabort("Matrix block not found")
236 ELSE
237 ! we have found the matrix block
238 DO jj = 1, ncols_blk
239 DO ii = 1, nrows_blk
240 ! column major format in blocks
241 ind = send_disps(ipe) + send_sizes(ipe) + ii + (jj - 1)*nrows_blk
242 send_buf(ind) = mat_block(ii, jj)
243 END DO ! ii
244 END DO ! jj
245 send_sizes(ipe) = send_sizes(ipe) + nrows_blk*ncols_blk
246 END IF
247 END DO ! ipair
248 END DO ! ipe
249
250 ! do communication
251 CALL para_env%alltoall(send_buf, send_sizes, send_disps, &
252 recv_buf, recv_sizes, recv_disps)
253
254 ! cleanup temporary arrays no longer needed
255 DEALLOCATE (send_buf)
256 DEALLOCATE (send_sizes)
257 DEALLOCATE (send_disps)
258 DEALLOCATE (send_pair_count)
259 DEALLOCATE (send_pair_disps)
260
261 ! do unpacking
262 DO ipe = 1, numprocs
263 recv_sizes(ipe) = 0
264 DO ipair = 1, recv_pair_count(ipe)
265 CALL fb_com_atom_pairs_decode(pairs_recv(recv_pair_disps(ipe) + ipair), &
266 pe, iatom, jatom, recv_encode)
267 ! nrows_blk = last_row(iatom) - first_row(iatom) + 1
268 ! ncols_blk = last_col(jatom) - first_col(jatom) + 1
269 nrows_blk = row_block_size_data(iatom)
270 ncols_blk = col_block_size_data(jatom)
271 ! get the corresponding atom indices in halo
272 ! the atoms from the recv_pairs should be in the atomic_halo, because
273 ! the recv_pairs are the matrix blocks requested by the local proc for
274 ! this particular atomic_halo
275 CALL fb_atomic_halo_atom_global2halo(atomic_halo, &
276 iatom, iatom_in_halo, &
277 found)
278 cpassert(found)
279 CALL fb_atomic_halo_atom_global2halo(atomic_halo, &
280 jatom, jatom_in_halo, &
281 found)
282 cpassert(found)
283 ! put block into the full conventional matrix
284 DO jj = 1, ncols_blk
285 DO ii = 1, nrows_blk
286 ! column major format in blocks
287 ind = recv_disps(ipe) + recv_sizes(ipe) + ii + (jj - 1)*nrows_blk
288 atomic_matrix(blk_row_start(iatom_in_halo) + ii - 1, &
289 blk_col_start(jatom_in_halo) + jj - 1) = recv_buf(ind)
290
291 END DO ! ii
292 END DO ! jj
293 recv_sizes(ipe) = recv_sizes(ipe) + nrows_blk*ncols_blk
294 END DO ! ipair
295 END DO ! ipe
296
297 ! the constructed matrix is upper triangular, fill it up to full
298 DO ii = 2, SIZE(atomic_matrix, 1)
299 DO jj = 1, ii - 1
300 atomic_matrix(ii, jj) = atomic_matrix(jj, ii)
301 END DO
302 END DO
303
304 ! cleanup rest of the temporary arrays
305 DEALLOCATE (recv_buf)
306 DEALLOCATE (recv_sizes)
307 DEALLOCATE (recv_disps)
308 DEALLOCATE (recv_pair_count)
309 DEALLOCATE (recv_pair_disps)
310 CALL fb_com_atom_pairs_release(atom_pairs_send)
311 CALL fb_com_atom_pairs_release(atom_pairs_recv)
312
313 CALL timestop(handle)
314
315 END SUBROUTINE fb_atmatrix_construct
316
317! ****************************************************************************
318!> \brief Constructs atomic matrix for filter basis method from a given
319!> DBCSR matrix and a set of atomic send and recv pairs
320!> corresponding to the matrix blocks that needs to be included
321!> in the atomic matrix. This version is for when we do MPI
322!> communications collectively in one go at the beginning.
323!> \param matrix_storage : data storing the relevant DBCSR matrix blocks
324!> needed for constructing the atomic matrix
325!> \param atomic_halo : the atomic halo conrresponding to this atomic
326!> matrix
327!> \param atomic_matrix : the atomic matrix to be constructed, it should
328!> have already been allocated prior entering
329!> this subroutine
330!> \param blk_row_start : first row in each atomic blk row in the
331!> atomic matrix
332!> \param blk_col_start : first col in each atomic blk col in the
333!> atomic matrix
334!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
335! **************************************************************************************************
336 SUBROUTINE fb_atmatrix_construct_2(matrix_storage, &
337 atomic_halo, &
338 atomic_matrix, &
339 blk_row_start, &
340 blk_col_start)
341 TYPE(fb_matrix_data_obj), INTENT(IN) :: matrix_storage
342 TYPE(fb_atomic_halo_obj), INTENT(IN) :: atomic_halo
343 REAL(kind=dp), DIMENSION(:, :), INTENT(OUT) :: atomic_matrix
344 INTEGER, DIMENSION(:), INTENT(IN) :: blk_row_start, blk_col_start
345
346 CHARACTER(LEN=*), PARAMETER :: routinen = 'fb_atmatrix_construct_2'
347
348 INTEGER :: handle, iatom, iatom_global, icol, ii, &
349 irow, jatom, jatom_global, jj, &
350 natoms_in_halo
351 INTEGER, DIMENSION(:), POINTER :: halo_atoms
352 LOGICAL :: check_ok, found
353 REAL(kind=dp), DIMENSION(:, :), POINTER :: blk_p
354
355 CALL timeset(routinen, handle)
356
357 check_ok = fb_matrix_data_has_data(matrix_storage)
358 cpassert(check_ok)
359 check_ok = fb_atomic_halo_has_data(atomic_halo)
360 cpassert(check_ok)
361
362 NULLIFY (halo_atoms, blk_p)
363
364 ! initialise atomic matrix
365 IF (SIZE(atomic_matrix, 1) > 0 .AND. SIZE(atomic_matrix, 2) > 0) THEN
366 atomic_matrix = 0.0_dp
367 END IF
368
369 ! get atomic halo information
370 CALL fb_atomic_halo_get(atomic_halo=atomic_halo, &
371 natoms=natoms_in_halo, &
372 halo_atoms=halo_atoms)
373
374 ! construct atomic matrix using data from matrix_storage
375 DO iatom = 1, natoms_in_halo
376 iatom_global = halo_atoms(iatom)
377 DO jatom = 1, natoms_in_halo
378 jatom_global = halo_atoms(jatom)
379 ! atomic matrices are symmetric, fill only the top
380 ! triangular part
381 IF (jatom_global .GE. iatom_global) THEN
382 CALL fb_matrix_data_get(matrix_storage, &
383 iatom_global, &
384 jatom_global, &
385 blk_p, &
386 found)
387 ! copy data to atomic_matrix if found
388 IF (found) THEN
389 DO jj = 1, SIZE(blk_p, 2)
390 icol = blk_col_start(jatom) + jj - 1
391 DO ii = 1, SIZE(blk_p, 1)
392 irow = blk_row_start(iatom) + ii - 1
393 atomic_matrix(irow, icol) = blk_p(ii, jj)
394 END DO ! ii
395 END DO ! jj
396 END IF
397 END IF
398 END DO ! jatom
399 END DO ! iatom
400
401 ! the constructed matrix is upper triangular, fill it up to full
402 DO ii = 2, SIZE(atomic_matrix, 1)
403 DO jj = 1, ii - 1
404 atomic_matrix(ii, jj) = atomic_matrix(jj, ii)
405 END DO
406 END DO
407
408 CALL timestop(handle)
409
410 END SUBROUTINE fb_atmatrix_construct_2
411
412! ****************************************************************************
413!> \brief generate list of blocks (atom pairs) of a DBCSR matrix to be
414!> sent and received in order to construct an atomic matrix
415!> corresponding to a given atomic halo. This version is for the case
416!> when we do MPI communications at each step, for each atomic matrix.
417!> \param dbcsr_mat : The DBCSR matrix the atom blocks come from
418!> \param atomic_halo : the atomic halo used to construct the atomic
419!> matrix
420!> \param para_env : cp2k parallel environment
421!> \param atom_pairs_send : list of atom blocks from local DBCSR matrix
422!> data to be sent
423!> \param atom_pairs_recv : list of atom blocks from remote DBCSR matrix
424!> data to be recveived
425!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
426! **************************************************************************************************
427 SUBROUTINE fb_atmatrix_generate_com_pairs(dbcsr_mat, &
428 atomic_halo, &
429 para_env, &
430 atom_pairs_send, &
431 atom_pairs_recv)
432 TYPE(dbcsr_type), POINTER :: dbcsr_mat
433 TYPE(fb_atomic_halo_obj), INTENT(IN) :: atomic_halo
434 TYPE(mp_para_env_type), POINTER :: para_env
435 TYPE(fb_com_atom_pairs_obj), INTENT(INOUT) :: atom_pairs_send, atom_pairs_recv
436
437 CHARACTER(LEN=*), PARAMETER :: routinen = 'fb_atmatrix_generate_com_pairs'
438
439 INTEGER :: counter, handle, iatom, iatom_global, itask, jatom, jatom_global, natoms_in_halo, &
440 nblkrows_total, nencode, ntasks_recv, ntasks_send, src
441 INTEGER(KIND=int_8) :: pair
442 INTEGER(KIND=int_8), DIMENSION(:, :), POINTER :: tasks_recv, tasks_send
443 INTEGER, DIMENSION(:), POINTER :: halo_atoms
444 LOGICAL :: found
445 REAL(kind=dp), DIMENSION(:, :), POINTER :: mat_block
446 TYPE(fb_com_tasks_obj) :: com_tasks_recv, com_tasks_send
447
448 CALL timeset(routinen, handle)
449
450 NULLIFY (halo_atoms, tasks_send, tasks_recv)
451 CALL fb_com_tasks_nullify(com_tasks_send)
452 CALL fb_com_tasks_nullify(com_tasks_recv)
453
454 ! initialise atom_pairs_send and atom_pairs_receive
455 IF (fb_com_atom_pairs_has_data(atom_pairs_send)) THEN
456 CALL fb_com_atom_pairs_init(atom_pairs_send)
457 ELSE
458 CALL fb_com_atom_pairs_create(atom_pairs_send)
459 END IF
460 IF (fb_com_atom_pairs_has_data(atom_pairs_recv)) THEN
461 CALL fb_com_atom_pairs_init(atom_pairs_recv)
462 ELSE
463 CALL fb_com_atom_pairs_create(atom_pairs_recv)
464 END IF
465
466 ! get atomic halo information
467 CALL fb_atomic_halo_get(atomic_halo=atomic_halo, &
468 natoms=natoms_in_halo, &
469 halo_atoms=halo_atoms)
470
471 ! get the total number of atoms, we can obtain this directly
472 ! from the global block row dimension of the dbcsr matrix
473 CALL dbcsr_get_info(matrix=dbcsr_mat, &
474 nblkrows_total=nblkrows_total)
475
476 ! generate recv task list (tasks_recv)
477
478 ! a recv task corresponds to the copying or transferring of a
479 ! matrix block in the part of the DBCSR matrix owned by the src
480 ! proc to this proc in order to construct the atomic matrix
481 ! corresponding to the given atomic halo. As an upper-bound, the
482 ! number of matrix blocks required do not exceed natoms_in_halo**2
483 ntasks_recv = natoms_in_halo*natoms_in_halo
484
485 ALLOCATE (tasks_recv(task_n_records, ntasks_recv))
486
487 ! destination proc is always the local processor
488 associate(dest => para_env%mepos)
489 ! now that tasks_recv has been allocated, generate the tasks
490 itask = 1
491 DO iatom = 1, natoms_in_halo
492 iatom_global = halo_atoms(iatom)
493 DO jatom = 1, natoms_in_halo
494 jatom_global = halo_atoms(jatom)
495 ! atomic matrix is symmetric, and only upper triangular part
496 ! is stored in DBCSR matrix
497 IF (jatom_global .GE. iatom_global) THEN
498 ! find the source proc that supposed to own the block
499 ! (iatom_global, jatom_global)
500 CALL dbcsr_get_stored_coordinates(dbcsr_mat, &
501 iatom_global, &
502 jatom_global, &
503 processor=src)
504 ! we must encode the global atom indices rather the halo
505 ! atomic indices in each task, because halo atomic
506 ! indices are local to each halo, and each processor is
507 ! working on a different halo local to them. So one
508 ! processor would not have the information about the halo
509 ! on another processor, rendering the halo atomic indices
510 ! rather useless outside the local processor.
511 tasks_recv(task_dest, itask) = dest
512 tasks_recv(task_src, itask) = src
513
514 CALL fb_com_tasks_encode_pair(tasks_recv(task_pair, itask), &
515 iatom_global, jatom_global, &
516 nblkrows_total)
517 ! calculation of cost not implemented at the moment
518 tasks_recv(task_cost, itask) = 0
519 itask = itask + 1
520 END IF
521 END DO ! jatom
522 END DO ! iatom
523 END associate
524
525 ! get the actual number of tasks
526 ntasks_recv = itask - 1
527
528 ! create tasks
529 CALL fb_com_tasks_create(com_tasks_recv)
530 CALL fb_com_tasks_create(com_tasks_send)
531
532 CALL fb_com_tasks_set(com_tasks=com_tasks_recv, &
533 task_dim=task_n_records, &
534 ntasks=ntasks_recv, &
535 nencode=nblkrows_total, &
536 tasks=tasks_recv)
537
538 ! genearte the send task list (tasks_send) from the recv task list
539 CALL fb_com_tasks_transpose_dest_src(com_tasks_recv, ">", com_tasks_send, &
540 para_env)
541
542 CALL fb_com_tasks_get(com_tasks=com_tasks_send, &
543 ntasks=ntasks_send, &
544 tasks=tasks_send, &
545 nencode=nencode)
546
547 ! because the atomic_halos and the neighbor_list_set used to
548 ! generate the sparse structure of the DBCSR matrix do not
549 ! necessarily have to coincide, we must check of the blocks in
550 ! tasks_send (these should be local to the processor) do indeed
551 ! exist in the DBCSR matrix, if not, then we need to prune these
552 ! out of the task list
553
554 counter = 0
555 DO itask = 1, ntasks_send
556 pair = tasks_send(task_pair, itask)
557 CALL fb_com_tasks_decode_pair(pair, iatom_global, jatom_global, nencode)
558 ! check if block exists in DBCSR matrix
559 CALL dbcsr_get_block_p(matrix=dbcsr_mat, &
560 row=iatom_global, col=jatom_global, block=mat_block, &
561 found=found)
562 IF (found) THEN
563 counter = counter + 1
564 ! we can do this here, because essencially we are inspecting
565 ! the send tasks one by one, and then omit ones which the
566 ! block is not found in the DBCSR matrix. itask is always
567 ! .GE. counter
568 tasks_send(1:task_n_records, counter) = tasks_send(1:task_n_records, itask)
569 END IF
570 END DO
571 ! the new send task list should have size counter. counter
572 ! .LE. the old ntasks_send, thus the task list does not really
573 ! need to be reallocated (as it is just a temporary array), and
574 ! the useful data will cutoff at counter, and the rest of the
575 ! array will just be garbage
576 ntasks_send = counter
577
578 ! tasks_send is set through the pointer already
579 CALL fb_com_tasks_set(com_tasks=com_tasks_send, &
580 ntasks=ntasks_send)
581
582 ! now, re-distribute the new send tasks list to other processors
583 ! to build the updated recv tasks list
584 CALL fb_com_tasks_transpose_dest_src(com_tasks_recv, "<", com_tasks_send, &
585 para_env)
586
587 ! task lists are now complete, now construct the atom_pairs_send
588 ! and atom_pairs_recv from the tasks lists
589 CALL fb_com_tasks_build_atom_pairs(com_tasks=com_tasks_send, &
590 atom_pairs=atom_pairs_send, &
591 natoms_encode=nencode, &
592 send_or_recv="send")
593 CALL fb_com_tasks_build_atom_pairs(com_tasks=com_tasks_recv, &
594 atom_pairs=atom_pairs_recv, &
595 natoms_encode=nencode, &
596 send_or_recv="recv")
597
598 ! cleanup
599 CALL fb_com_tasks_release(com_tasks_recv)
600 CALL fb_com_tasks_release(com_tasks_send)
601
602 CALL timestop(handle)
603
604 END SUBROUTINE fb_atmatrix_generate_com_pairs
605
606! ****************************************************************************
607!> \brief generate list of blocks (atom pairs) of a DBCSR matrix to be
608!> sent and received in order to construct all local atomic matrices
609!> corresponding to the atomic halos. This version is for the case
610!> when we do MPI communications collectively in one go at the
611!> beginning.
612!> \param dbcsr_mat : The DBCSR matrix the atom blocks come from
613!> \param atomic_halos : the list of all atomic halos local to the process
614!> \param para_env : cp2k parallel environment
615!> \param atom_pairs_send : list of atom blocks from local DBCSR matrix
616!> data to be sent
617!> \param atom_pairs_recv : list of atom blocks from remote DBCSR matrix
618!> data to be recveived
619!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
620! **************************************************************************************************
621 SUBROUTINE fb_atmatrix_generate_com_pairs_2(dbcsr_mat, &
622 atomic_halos, &
623 para_env, &
624 atom_pairs_send, &
625 atom_pairs_recv)
626 TYPE(dbcsr_type), POINTER :: dbcsr_mat
627 TYPE(fb_atomic_halo_list_obj), INTENT(IN) :: atomic_halos
628 TYPE(mp_para_env_type), POINTER :: para_env
629 TYPE(fb_com_atom_pairs_obj), INTENT(INOUT) :: atom_pairs_send, atom_pairs_recv
630
631 CHARACTER(LEN=*), PARAMETER :: routinen = 'fb_atmatrix_generate_com_pairs_2'
632
633 INTEGER :: counter, handle, iatom, iatom_global, ihalo, itask, jatom, jatom_global, &
634 natoms_in_halo, nblkrows_total, nencode, nhalos, ntasks_recv, ntasks_send, src
635 INTEGER(KIND=int_8) :: pair
636 INTEGER(KIND=int_8), DIMENSION(:, :), POINTER :: tasks_recv, tasks_send
637 INTEGER, DIMENSION(:), POINTER :: halo_atoms
638 LOGICAL :: found
639 REAL(kind=dp), DIMENSION(:, :), POINTER :: mat_block
640 TYPE(fb_atomic_halo_obj), DIMENSION(:), POINTER :: halos
641 TYPE(fb_com_tasks_obj) :: com_tasks_recv, com_tasks_send
642
643 CALL timeset(routinen, handle)
644
645 NULLIFY (halo_atoms, tasks_send, tasks_recv)
646 CALL fb_com_tasks_nullify(com_tasks_send)
647 CALL fb_com_tasks_nullify(com_tasks_recv)
648
649 ! initialise atom_pairs_send and atom_pairs_receive
650 IF (fb_com_atom_pairs_has_data(atom_pairs_send)) THEN
651 CALL fb_com_atom_pairs_init(atom_pairs_send)
652 ELSE
653 CALL fb_com_atom_pairs_create(atom_pairs_send)
654 END IF
655 IF (fb_com_atom_pairs_has_data(atom_pairs_recv)) THEN
656 CALL fb_com_atom_pairs_init(atom_pairs_recv)
657 ELSE
658 CALL fb_com_atom_pairs_create(atom_pairs_recv)
659 END IF
660
661 ! get atomic halo list information
662 CALL fb_atomic_halo_list_get(atomic_halos=atomic_halos, &
663 nhalos=nhalos, &
664 halos=halos)
665 ! get the total number of atoms, we can obtain this directly
666 ! from the global block row dimension of the dbcsr matrix
667 CALL dbcsr_get_info(matrix=dbcsr_mat, &
668 nblkrows_total=nblkrows_total)
669
670 ! estimate the maximum number of blocks to be received
671 ntasks_recv = 0
672 DO ihalo = 1, nhalos
673 CALL fb_atomic_halo_get(atomic_halo=halos(ihalo), &
674 natoms=natoms_in_halo)
675 ntasks_recv = ntasks_recv + natoms_in_halo*natoms_in_halo
676 END DO
677 ALLOCATE (tasks_recv(task_n_records, ntasks_recv))
678
679 ! now that tasks_recv has been allocated, generate the tasks
680
681 ! destination proc is always the local process
682 associate(dest => para_env%mepos)
683 itask = 1
684 DO ihalo = 1, nhalos
685 CALL fb_atomic_halo_get(atomic_halo=halos(ihalo), &
686 natoms=natoms_in_halo, &
687 halo_atoms=halo_atoms)
688 DO iatom = 1, natoms_in_halo
689 iatom_global = halo_atoms(iatom)
690 DO jatom = 1, natoms_in_halo
691 jatom_global = halo_atoms(jatom)
692 ! atomic matrices are always symmetric, treat it as such.
693 ! so only deal with upper triangular parts
694 IF (jatom_global .GE. iatom_global) THEN
695 ! find the source proc that supposed to own the block
696 ! (iatom_global, jatom_global)
697 CALL dbcsr_get_stored_coordinates(dbcsr_mat, &
698 iatom_global, &
699 jatom_global, &
700 processor=src)
701 ! we must encode the global atom indices rather the halo
702 ! atomic indices in each task, because halo atomic indices
703 ! are local to each halo, and each processor is working on a
704 ! different halo local to them. So one processor would not
705 ! have the information about the halo on another processor,
706 ! rendering the halo atomic indices rather useless outside
707 ! the local processor.
708 tasks_recv(task_dest, itask) = dest
709 tasks_recv(task_src, itask) = src
710 CALL fb_com_tasks_encode_pair(tasks_recv(task_pair, itask), &
711 iatom_global, jatom_global, &
712 nblkrows_total)
713 ! calculation of cost not implemented at the moment
714 tasks_recv(task_cost, itask) = 0
715 itask = itask + 1
716 END IF
717 END DO ! jatom
718 END DO ! iatom
719 END DO ! ihalo
720 END associate
721
722 ! set the actual number of tasks obtained
723 ntasks_recv = itask - 1
724
725 ! create tasks
726 CALL fb_com_tasks_create(com_tasks_recv)
727 CALL fb_com_tasks_create(com_tasks_send)
728
729 CALL fb_com_tasks_set(com_tasks=com_tasks_recv, &
730 task_dim=task_n_records, &
731 ntasks=ntasks_recv, &
732 nencode=nblkrows_total, &
733 tasks=tasks_recv)
734
735 ! genearte the send task list (tasks_send) from the recv task list
736 CALL fb_com_tasks_transpose_dest_src(com_tasks_recv, ">", com_tasks_send, &
737 para_env)
738
739 CALL fb_com_tasks_get(com_tasks=com_tasks_send, &
740 ntasks=ntasks_send, &
741 tasks=tasks_send, &
742 nencode=nencode)
743
744 ! because the atomic_halos and the neighbor_list_set used to
745 ! generate the sparse structure of the DBCSR matrix do not
746 ! necessarily have to coincide, we must check of the blocks in
747 ! tasks_send (these should be local to the processor) do indeed
748 ! exist in the DBCSR matrix, if not, then we need to prune these
749 ! out of the task list
750
751 counter = 0
752 DO itask = 1, ntasks_send
753 pair = tasks_send(task_pair, itask)
754 CALL fb_com_tasks_decode_pair(pair, iatom_global, jatom_global, nencode)
755 ! check if block exists in DBCSR matrix
756 CALL dbcsr_get_block_p(matrix=dbcsr_mat, row=iatom_global, &
757 col=jatom_global, block=mat_block, &
758 found=found)
759 IF (found) THEN
760 counter = counter + 1
761 ! we can do this here, because essencially we are inspecting
762 ! the send tasks one by one, and then omit ones which the
763 ! block is not found in the DBCSR matrix. itask is always
764 ! .GE. counter
765 tasks_send(1:task_n_records, counter) = tasks_send(1:task_n_records, itask)
766 END IF
767 END DO
768 ! the new send task list should have size counter. counter
769 ! .LE. the old ntasks_send, thus the task list does not really
770 ! need to be reallocated (as it is just a temporary array), and
771 ! the useful data will cutoff at counter, and the rest of the
772 ! array will just be garbage
773 ntasks_send = counter
774
775 ! tasks_send is set through the pointer already
776 CALL fb_com_tasks_set(com_tasks=com_tasks_send, &
777 ntasks=ntasks_send)
778
779 ! now, re-distribute the new send tasks list to other processors
780 ! to build the updated recv tasks list
781 CALL fb_com_tasks_transpose_dest_src(com_tasks_recv, "<", com_tasks_send, &
782 para_env)
783
784 ! task lists are now complete, now construct the atom_pairs_send
785 ! and atom_pairs_recv from the tasks lists
786 CALL fb_com_tasks_build_atom_pairs(com_tasks=com_tasks_send, &
787 atom_pairs=atom_pairs_send, &
788 natoms_encode=nencode, &
789 send_or_recv="send")
790 CALL fb_com_tasks_build_atom_pairs(com_tasks=com_tasks_recv, &
791 atom_pairs=atom_pairs_recv, &
792 natoms_encode=nencode, &
793 send_or_recv="recv")
794
795 ! cleanup
796 CALL fb_com_tasks_release(com_tasks_recv)
797 CALL fb_com_tasks_release(com_tasks_send)
798
799 CALL timestop(handle)
800
801 END SUBROUTINE fb_atmatrix_generate_com_pairs_2
802
803END MODULE qs_fb_atomic_matrix_methods
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:679
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:794
cp_dbcsr_api::dbcsr_get_stored_coordinates
subroutine, public dbcsr_get_stored_coordinates(matrix, row, column, processor)
...
Definition cp_dbcsr_api.F:897
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
qs_fb_atomic_halo_types
Definition qs_fb_atomic_halo_types.F:8
qs_fb_atomic_halo_types::fb_atomic_halo_list_get
subroutine, public fb_atomic_halo_list_get(atomic_halos, nhalos, max_nhalos, halos)
Gets attributes from an fb_atomic_halo_list object, one should only access the data content in a fb_a...
Definition qs_fb_atomic_halo_types.F:632
qs_fb_atomic_halo_types::fb_atomic_halo_get
subroutine, public fb_atomic_halo_get(atomic_halo, owner_atom, owner_id_in_halo, natoms, nelectrons, halo_atoms, sorted, cost)
Gets attributes from a fb_atomic_halo object, one should only access the data content in a fb_atomic_...
Definition qs_fb_atomic_halo_types.F:253
qs_fb_atomic_halo_types::fb_atomic_halo_atom_global2halo
subroutine, public fb_atomic_halo_atom_global2halo(atomic_halo, iatom_global, iatom_halo, found)
Given a global atomic index, convert it to its index in a given atomic halo, if found....
Definition qs_fb_atomic_halo_types.F:352
qs_fb_atomic_halo_types::fb_atomic_halo_has_data
logical function, public fb_atomic_halo_has_data(atomic_halo)
Checks if a fb_atomic_halo object is associated with an actual data content or not.
Definition qs_fb_atomic_halo_types.F:181
qs_fb_atomic_matrix_methods
Definition qs_fb_atomic_matrix_methods.F:8
qs_fb_atomic_matrix_methods::fb_atmatrix_calc_size
subroutine, public fb_atmatrix_calc_size(dbcsr_mat, atomic_halo, nrows, ncols, blk_row_start, blk_col_start)
Calculates the atomic matrix size from a given DBCSR matrix and atomic halo. It also calculates the f...
Definition qs_fb_atomic_matrix_methods.F:71
qs_fb_atomic_matrix_methods::fb_atmatrix_generate_com_pairs_2
subroutine, public fb_atmatrix_generate_com_pairs_2(dbcsr_mat, atomic_halos, para_env, atom_pairs_send, atom_pairs_recv)
generate list of blocks (atom pairs) of a DBCSR matrix to be sent and received in order to construct ...
Definition qs_fb_atomic_matrix_methods.F:626
qs_fb_atomic_matrix_methods::fb_atmatrix_construct_2
subroutine, public fb_atmatrix_construct_2(matrix_storage, atomic_halo, atomic_matrix, blk_row_start, blk_col_start)
Constructs atomic matrix for filter basis method from a given DBCSR matrix and a set of atomic send a...
Definition qs_fb_atomic_matrix_methods.F:341
qs_fb_atomic_matrix_methods::fb_atmatrix_construct
subroutine, public fb_atmatrix_construct(dbcsr_mat, atomic_halo, para_env, atomic_matrix, blk_row_start, blk_col_start)
Constructs atomic matrix for filter basis method from a given DBCSR matrix and a set of atomic send a...
Definition qs_fb_atomic_matrix_methods.F:131
qs_fb_com_tasks_types
Definition qs_fb_com_tasks_types.F:8
qs_fb_com_tasks_types::fb_com_atom_pairs_init
subroutine, public fb_com_atom_pairs_init(atom_pairs)
Initialises an fb_com_atom_pairs object, and makes it empty.
Definition qs_fb_com_tasks_types.F:324
qs_fb_com_tasks_types::task_pair
integer, parameter, public task_pair
Definition qs_fb_com_tasks_types.F:77
qs_fb_com_tasks_types::fb_com_atom_pairs_decode
subroutine, public fb_com_atom_pairs_decode(ind, pe, iatom, jatom, natoms)
Decodes a single integer into the (rank, iatom, jatom) index of a communication task to send/receive ...
Definition qs_fb_com_tasks_types.F:805
qs_fb_com_tasks_types::task_src
integer, parameter, public task_src
Definition qs_fb_com_tasks_types.F:77
qs_fb_com_tasks_types::fb_com_tasks_nullify
subroutine, public fb_com_tasks_nullify(com_tasks)
Nullifies a fb_com_tasks object, note that it does not release the original object....
Definition qs_fb_com_tasks_types.F:193
qs_fb_com_tasks_types::fb_com_tasks_encode_pair
subroutine, public fb_com_tasks_encode_pair(ind, iatom, jatom, natoms)
Encodes (iatom, jatom) pair index of a block into a single integer.
Definition qs_fb_com_tasks_types.F:733
qs_fb_com_tasks_types::fb_com_tasks_decode_pair
subroutine, public fb_com_tasks_decode_pair(ind, iatom, jatom, natoms)
Dncodes a single integer into (iatom, jatom) pair index of a block into a single.
Definition qs_fb_com_tasks_types.F:755
qs_fb_com_tasks_types::fb_com_tasks_get
subroutine, public fb_com_tasks_get(com_tasks, task_dim, ntasks, nencode, tasks)
Gets attributes from a fb_com_tasks object, one should only access the data content in a fb_com_tasks...
Definition qs_fb_com_tasks_types.F:351
qs_fb_com_tasks_types::fb_com_tasks_build_atom_pairs
subroutine, public fb_com_tasks_build_atom_pairs(com_tasks, atom_pairs, natoms_encode, send_or_recv)
Generate send or receive atom_pair lists from a com_tasks object. atom_pair list is used as a condens...
Definition qs_fb_com_tasks_types.F:641
qs_fb_com_tasks_types::fb_com_atom_pairs_create
subroutine, public fb_com_atom_pairs_create(atom_pairs)
Creates and initialises an empty fb_com_atom_pairs object.
Definition qs_fb_com_tasks_types.F:290
qs_fb_com_tasks_types::fb_com_tasks_transpose_dest_src
subroutine, public fb_com_tasks_transpose_dest_src(tasks_dest_is_me, direction, tasks_src_is_me, para_env)
Start from a local set of tasks that has desc/src process equal to the local MPI rank,...
Definition qs_fb_com_tasks_types.F:474
qs_fb_com_tasks_types::fb_com_atom_pairs_has_data
logical function, public fb_com_atom_pairs_has_data(atom_pairs)
Checks if a fb_com_atom_pairs object is associated with an actual data content or not.
Definition qs_fb_com_tasks_types.F:260
qs_fb_com_tasks_types::fb_com_atom_pairs_get
subroutine, public fb_com_atom_pairs_get(atom_pairs, npairs, natoms_encode, pairs)
Gets attributes from a fb_com_atom_pairs object, one should only access the data content in a fb_com_...
Definition qs_fb_com_tasks_types.F:378
qs_fb_com_tasks_types::fb_com_atom_pairs_nullify
subroutine, public fb_com_atom_pairs_nullify(atom_pairs)
Nullifies a fb_com_atom_pairs object, note that it does not release the original object....
Definition qs_fb_com_tasks_types.F:207
qs_fb_com_tasks_types::fb_com_atom_pairs_release
subroutine, public fb_com_atom_pairs_release(atom_pairs)
Releases an fb_com_atom_pairs object.
Definition qs_fb_com_tasks_types.F:172
qs_fb_com_tasks_types::fb_com_tasks_create
subroutine, public fb_com_tasks_create(com_tasks)
Creates and initialises an empty fb_com_tasks object.
Definition qs_fb_com_tasks_types.F:273
qs_fb_com_tasks_types::task_cost
integer, parameter, public task_cost
Definition qs_fb_com_tasks_types.F:77
qs_fb_com_tasks_types::fb_com_tasks_release
subroutine, public fb_com_tasks_release(com_tasks)
Releases an fb_com_tasks object.
Definition qs_fb_com_tasks_types.F:152
qs_fb_com_tasks_types::fb_com_tasks_set
subroutine, public fb_com_tasks_set(com_tasks, task_dim, ntasks, nencode, tasks)
Sets attributes in a fb_com_tasks object, one should only access the data content in a fb_com_tasks o...
Definition qs_fb_com_tasks_types.F:406
qs_fb_com_tasks_types::task_dest
integer, parameter, public task_dest
Definition qs_fb_com_tasks_types.F:77
qs_fb_com_tasks_types::task_n_records
integer, parameter, public task_n_records
Definition qs_fb_com_tasks_types.F:75
qs_fb_com_tasks_types::fb_com_atom_pairs_calc_buffer_sizes
subroutine, public fb_com_atom_pairs_calc_buffer_sizes(atom_pairs, nprocs, row_blk_sizes, col_blk_sizes, sendrecv_sizes, sendrecv_disps, sendrecv_pair_counts, sendrecv_pair_disps)
Calculate the MPI send or recv buffer sizes according to the communication pairs (atom_pairs) and DBC...
Definition qs_fb_com_tasks_types.F:855
qs_fb_matrix_data_types
Definition qs_fb_matrix_data_types.F:8
qs_fb_matrix_data_types::fb_matrix_data_has_data
pure logical function, public fb_matrix_data_has_data(matrix_data)
check if the object has data associated to it
Definition qs_fb_matrix_data_types.F:211
qs_fb_matrix_data_types::fb_matrix_data_get
subroutine, public fb_matrix_data_get(matrix_data, row, col, blk_p, found)
retrieve a matrix block from a matrix_data object
Definition qs_fb_matrix_data_types.F:181
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
qs_fb_atomic_halo_types::fb_atomic_halo_list_obj
defines a fb_atomic_halo_list object
Definition qs_fb_atomic_halo_types.F:116
qs_fb_atomic_halo_types::fb_atomic_halo_obj
defines a fb_atomic_halo object
Definition qs_fb_atomic_halo_types.F:94
qs_fb_com_tasks_types::fb_com_atom_pairs_obj
defines a fb_com_atom_pairs object
Definition qs_fb_com_tasks_types.F:138
qs_fb_com_tasks_types::fb_com_tasks_obj
defines a fb_com_tasks object
Definition qs_fb_com_tasks_types.F:109
qs_fb_matrix_data_types::fb_matrix_data_obj
the object container which allows for the creation of an array of pointers to fb_matrix_data objects
Definition qs_fb_matrix_data_types.F:77