Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Represents a complex full matrix distributed on many processors.
10 : !> \author Joost VandeVondele, based on Fawzi's cp_fm_* routines
11 : ! **************************************************************************************************
12 : MODULE cp_cfm_types
13 : USE cp_blacs_env, ONLY: cp_blacs_env_type
14 : USE cp_fm_struct, ONLY: cp_fm_struct_equivalent,&
15 : cp_fm_struct_get,&
16 : cp_fm_struct_release,&
17 : cp_fm_struct_retain,&
18 : cp_fm_struct_type
19 : USE cp_fm_types, ONLY: cp_fm_type
20 : USE kinds, ONLY: dp
21 : USE mathconstants, ONLY: z_one,&
22 : z_zero
23 : USE message_passing, ONLY: cp2k_is_parallel,&
24 : mp_any_source,&
25 : mp_para_env_type,&
26 : mp_proc_null,&
27 : mp_request_null,&
28 : mp_request_type,&
29 : mp_waitall
30 : #include "../base/base_uses.f90"
31 :
32 : IMPLICIT NONE
33 : PRIVATE
34 :
35 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
36 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_cfm_types'
37 : INTEGER, PARAMETER, PRIVATE :: src_tag = 3, dest_tag = 5, send_tag = 7, recv_tag = 11
38 :
39 : PUBLIC :: cp_cfm_type, cp_cfm_p_type, copy_cfm_info_type
40 : PUBLIC :: cp_cfm_cleanup_copy_general, &
41 : cp_cfm_create, &
42 : cp_cfm_finish_copy_general, &
43 : cp_cfm_get_element, &
44 : cp_cfm_get_info, &
45 : cp_cfm_get_submatrix, &
46 : cp_cfm_release, &
47 : cp_cfm_set_all, &
48 : cp_cfm_set_element, &
49 : cp_cfm_set_submatrix, &
50 : cp_cfm_start_copy_general, &
51 : cp_cfm_to_cfm, &
52 : cp_cfm_to_fm, &
53 : cp_fm_to_cfm
54 :
55 : INTERFACE cp_cfm_to_cfm
56 : MODULE PROCEDURE cp_cfm_to_cfm_matrix, & ! a full matrix
57 : cp_cfm_to_cfm_columns ! just a number of columns
58 : END INTERFACE
59 :
60 : ! **************************************************************************************************
61 : !> \brief Represent a complex full matrix.
62 : !> \param name the name of the matrix, used for printing
63 : !> \param matrix_struct structure of this matrix
64 : !> \param local_data array with the data of the matrix (its content depends on
65 : !> the matrix type used: in parallel run it will be in
66 : !> ScaLAPACK format, in sequential run it will simply contain the matrix)
67 : ! **************************************************************************************************
68 : TYPE cp_cfm_type
69 : CHARACTER(len=60) :: name = ""
70 : TYPE(cp_fm_struct_type), POINTER :: matrix_struct => NULL()
71 : COMPLEX(kind=dp), DIMENSION(:, :), POINTER, CONTIGUOUS :: local_data => NULL()
72 : END TYPE cp_cfm_type
73 :
74 : ! **************************************************************************************************
75 : !> \brief Just to build arrays of pointers to matrices.
76 : !> \param matrix the pointer to the matrix
77 : ! **************************************************************************************************
78 : TYPE cp_cfm_p_type
79 : TYPE(cp_cfm_type), POINTER :: matrix => NULL()
80 : END TYPE cp_cfm_p_type
81 :
82 : ! **************************************************************************************************
83 : !> \brief Stores the state of a copy between cp_cfm_start_copy_general
84 : !> and cp_cfm_finish_copy_general.
85 : !> \par History
86 : !> Jan 2017 derived type 'copy_info_type' has been created [Mark T]
87 : !> Jan 2018 the type 'copy_info_type' has been adapted for complex matrices [Sergey Chulkov]
88 : ! **************************************************************************************************
89 : TYPE copy_cfm_info_type
90 : !> number of MPI processes that send data
91 : INTEGER :: send_size = -1
92 : !> number of locally stored rows (1) and columns (2) of the destination matrix
93 : INTEGER, DIMENSION(2) :: nlocal_recv = -1
94 : !> number of rows (1) and columns (2) of the ScaLAPACK block of the source matrix
95 : INTEGER, DIMENSION(2) :: nblock_src = -1
96 : !> BLACS process grid shape of the source matrix: (1) nproc_row, (2) nproc_col
97 : INTEGER, DIMENSION(2) :: src_num_pe = -1
98 : !> displacements into recv_buf
99 : INTEGER, ALLOCATABLE, DIMENSION(:) :: recv_disp
100 : !> MPI requests for non-blocking receive and send operations
101 : TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:) :: recv_request, send_request
102 : !> global column and row indices of locally stored elements of the destination matrix
103 : INTEGER, DIMENSION(:), POINTER :: recv_col_indices => NULL(), recv_row_indices => NULL()
104 : !> rank of MPI process with BLACS coordinates (prow, pcol)
105 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: src_blacs2mpi
106 : !> receiving and sending buffers for non-blocking MPI communication
107 : COMPLEX(kind=dp), ALLOCATABLE, DIMENSION(:) :: recv_buf, send_buf
108 : END TYPE copy_cfm_info_type
109 :
110 : CONTAINS
111 :
112 : ! **************************************************************************************************
113 : !> \brief Creates a new full matrix with the given structure.
114 : !> \param matrix matrix to be created
115 : !> \param matrix_struct structure of the matrix
116 : !> \param name name of the matrix
117 : !> \note
118 : !> preferred allocation routine
119 : ! **************************************************************************************************
120 166859 : SUBROUTINE cp_cfm_create(matrix, matrix_struct, name)
121 : TYPE(cp_cfm_type), INTENT(OUT) :: matrix
122 : TYPE(cp_fm_struct_type), INTENT(IN), TARGET :: matrix_struct
123 : CHARACTER(len=*), INTENT(in), OPTIONAL :: name
124 :
125 : INTEGER :: ncol_local, npcol, nprow, nrow_local
126 : TYPE(cp_blacs_env_type), POINTER :: context
127 :
128 166859 : context => matrix_struct%context
129 166859 : matrix%matrix_struct => matrix_struct
130 166859 : CALL cp_fm_struct_retain(matrix%matrix_struct)
131 :
132 166859 : nprow = context%num_pe(1)
133 166859 : npcol = context%num_pe(2)
134 166859 : NULLIFY (matrix%local_data)
135 :
136 166859 : nrow_local = matrix_struct%local_leading_dimension
137 166859 : ncol_local = MAX(1, matrix_struct%ncol_locals(context%mepos(2)))
138 667436 : ALLOCATE (matrix%local_data(nrow_local, ncol_local))
139 :
140 : ! do not initialise created matrix as it is up to the user to do so
141 : !CALL zcopy(nrow_local*ncol_local, z_zero, 0, matrix%local_data, 1)
142 :
143 166859 : IF (PRESENT(name)) THEN
144 18320 : matrix%name = name
145 : ELSE
146 148539 : matrix%name = 'full complex matrix'
147 : END IF
148 166859 : END SUBROUTINE cp_cfm_create
149 :
150 : ! **************************************************************************************************
151 : !> \brief Releases a full matrix.
152 : !> \param matrix the matrix to release
153 : ! **************************************************************************************************
154 182888 : SUBROUTINE cp_cfm_release(matrix)
155 : TYPE(cp_cfm_type), INTENT(INOUT) :: matrix
156 :
157 182888 : IF (ASSOCIATED(matrix%local_data)) THEN
158 166859 : DEALLOCATE (matrix%local_data)
159 : END IF
160 182888 : matrix%name = ""
161 182888 : CALL cp_fm_struct_release(matrix%matrix_struct)
162 182888 : END SUBROUTINE cp_cfm_release
163 :
164 : ! **************************************************************************************************
165 : !> \brief Set all elements of the full matrix to alpha. Besides, set all
166 : !> diagonal matrix elements to beta (if given explicitly).
167 : !> \param matrix matrix to initialise
168 : !> \param alpha value of off-diagonal matrix elements
169 : !> \param beta value of diagonal matrix elements (equal to alpha if absent)
170 : !> \date 12.06.2001
171 : !> \author Matthias Krack
172 : !> \version 1.0
173 : ! **************************************************************************************************
174 50244 : SUBROUTINE cp_cfm_set_all(matrix, alpha, beta)
175 : TYPE(cp_cfm_type), INTENT(IN) :: matrix
176 : COMPLEX(kind=dp), INTENT(in) :: alpha
177 : COMPLEX(kind=dp), INTENT(in), OPTIONAL :: beta
178 :
179 : INTEGER :: irow_local, nrow_local
180 : #if defined(__parallel)
181 : INTEGER :: icol_local, ncol_local
182 50244 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
183 : #endif
184 :
185 150732 : CALL zcopy(SIZE(matrix%local_data), alpha, 0, matrix%local_data(1, 1), 1)
186 :
187 50244 : IF (PRESENT(beta)) THEN
188 : #if defined(__parallel)
189 : CALL cp_cfm_get_info(matrix, nrow_local=nrow_local, ncol_local=ncol_local, &
190 9274 : row_indices=row_indices, col_indices=col_indices)
191 :
192 9274 : icol_local = 1
193 9274 : irow_local = 1
194 :
195 60894 : DO WHILE (irow_local <= nrow_local .AND. icol_local <= ncol_local)
196 60894 : IF (row_indices(irow_local) < col_indices(icol_local)) THEN
197 0 : irow_local = irow_local + 1
198 51620 : ELSE IF (row_indices(irow_local) > col_indices(icol_local)) THEN
199 21116 : icol_local = icol_local + 1
200 : ELSE
201 30504 : matrix%local_data(irow_local, icol_local) = beta
202 30504 : irow_local = irow_local + 1
203 30504 : icol_local = icol_local + 1
204 : END IF
205 : END DO
206 : #else
207 : nrow_local = MIN(matrix%matrix_struct%nrow_global, matrix%matrix_struct%ncol_global)
208 :
209 : DO irow_local = 1, nrow_local
210 : matrix%local_data(irow_local, irow_local) = beta
211 : END DO
212 : #endif
213 : END IF
214 :
215 50244 : END SUBROUTINE cp_cfm_set_all
216 :
217 : ! **************************************************************************************************
218 : !> \brief Get the matrix element by its global index.
219 : !> \param matrix full matrix
220 : !> \param irow_global global row index
221 : !> \param icol_global global column index
222 : !> \param alpha matrix element
223 : !> \par History
224 : !> , TCH, created
225 : !> always return the answer
226 : ! **************************************************************************************************
227 9282 : SUBROUTINE cp_cfm_get_element(matrix, irow_global, icol_global, alpha)
228 : TYPE(cp_cfm_type), INTENT(IN) :: matrix
229 : INTEGER, INTENT(in) :: irow_global, icol_global
230 : COMPLEX(kind=dp), INTENT(out) :: alpha
231 :
232 : #if defined(__parallel)
233 : INTEGER :: icol_local, ipcol, iprow, irow_local, &
234 : mypcol, myprow, npcol, nprow
235 : INTEGER, DIMENSION(9) :: desca
236 : TYPE(cp_blacs_env_type), POINTER :: context
237 : #endif
238 :
239 : #if defined(__parallel)
240 9282 : context => matrix%matrix_struct%context
241 9282 : myprow = context%mepos(1)
242 9282 : mypcol = context%mepos(2)
243 9282 : nprow = context%num_pe(1)
244 9282 : npcol = context%num_pe(2)
245 :
246 92820 : desca(:) = matrix%matrix_struct%descriptor(:)
247 :
248 : CALL infog2l(irow_global, icol_global, desca, nprow, npcol, myprow, mypcol, &
249 9282 : irow_local, icol_local, iprow, ipcol)
250 :
251 9282 : IF ((iprow == myprow) .AND. (ipcol == mypcol)) THEN
252 4641 : alpha = matrix%local_data(irow_local, icol_local)
253 4641 : CALL context%ZGEBS2D('All', ' ', 1, 1, alpha, 1)
254 : ELSE
255 4641 : CALL context%ZGEBR2D('All', ' ', 1, 1, alpha, 1, iprow, ipcol)
256 : END IF
257 :
258 : #else
259 : alpha = matrix%local_data(irow_global, icol_global)
260 : #endif
261 :
262 9282 : END SUBROUTINE cp_cfm_get_element
263 :
264 : ! **************************************************************************************************
265 : !> \brief Set the matrix element (irow_global,icol_global) of the full matrix to alpha.
266 : !> \param matrix full matrix
267 : !> \param irow_global global row index
268 : !> \param icol_global global column index
269 : !> \param alpha value of the matrix element
270 : !> \date 12.06.2001
271 : !> \author Matthias Krack
272 : !> \version 1.0
273 : ! **************************************************************************************************
274 79956 : SUBROUTINE cp_cfm_set_element(matrix, irow_global, icol_global, alpha)
275 : TYPE(cp_cfm_type), INTENT(IN) :: matrix
276 : INTEGER, INTENT(in) :: irow_global, icol_global
277 : COMPLEX(kind=dp), INTENT(in) :: alpha
278 :
279 : #if defined(__parallel)
280 : INTEGER :: icol_local, ipcol, iprow, irow_local, &
281 : mypcol, myprow, npcol, nprow
282 : INTEGER, DIMENSION(9) :: desca
283 : TYPE(cp_blacs_env_type), POINTER :: context
284 : #endif
285 :
286 : #if defined(__parallel)
287 79956 : context => matrix%matrix_struct%context
288 79956 : myprow = context%mepos(1)
289 79956 : mypcol = context%mepos(2)
290 79956 : nprow = context%num_pe(1)
291 79956 : npcol = context%num_pe(2)
292 :
293 799560 : desca(:) = matrix%matrix_struct%descriptor(:)
294 :
295 : CALL infog2l(irow_global, icol_global, desca, nprow, npcol, myprow, mypcol, &
296 79956 : irow_local, icol_local, iprow, ipcol)
297 :
298 79956 : IF ((iprow == myprow) .AND. (ipcol == mypcol)) THEN
299 39978 : matrix%local_data(irow_local, icol_local) = alpha
300 : END IF
301 :
302 : #else
303 : matrix%local_data(irow_global, icol_global) = alpha
304 : #endif
305 :
306 79956 : END SUBROUTINE cp_cfm_set_element
307 :
308 : ! **************************************************************************************************
309 : !> \brief Extract a sub-matrix from the full matrix:
310 : !> op(target_m)(1:n_rows,1:n_cols) = fm(start_row:start_row+n_rows,start_col:start_col+n_cols).
311 : !> Sub-matrix 'target_m' is replicated on each CPU. Using this call is expensive.
312 : !> \param fm full matrix you want to get the elements from
313 : !> \param target_m 2-D array to store the extracted sub-matrix
314 : !> \param start_row global row index of the matrix element target_m(1,1) (defaults to 1)
315 : !> \param start_col global column index of the matrix element target_m(1,1) (defaults to 1)
316 : !> \param n_rows number of rows to extract (defaults to size(op(target_m),1))
317 : !> \param n_cols number of columns to extract (defaults to size(op(target_m),2))
318 : !> \param transpose indicates that the extracted sub-matrix target_m should be transposed:
319 : !> op(target_m) = target_m^T if .TRUE.,
320 : !> op(target_m) = target_m if .FALSE. (defaults to false)
321 : !> \par History
322 : !> * 04.2016 created borrowing from Fawzi's cp_fm_get_submatrix [Lianheng Tong]
323 : !> * 01.2018 drop innermost conditional branching [Sergey Chulkov]
324 : !> \author Lianheng Tong
325 : !> \note
326 : !> Optimized for full column updates. The matrix target_m is replicated and valid on all CPUs.
327 : ! **************************************************************************************************
328 392 : SUBROUTINE cp_cfm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
329 : TYPE(cp_cfm_type), INTENT(IN) :: fm
330 : COMPLEX(kind=dp), DIMENSION(:, :), INTENT(out) :: target_m
331 : INTEGER, INTENT(in), OPTIONAL :: start_row, start_col, n_rows, n_cols
332 : LOGICAL, INTENT(in), OPTIONAL :: transpose
333 :
334 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_cfm_get_submatrix'
335 :
336 392 : COMPLEX(kind=dp), DIMENSION(:, :), POINTER :: local_data
337 : INTEGER :: end_col_global, end_col_local, end_row_global, end_row_local, handle, i, j, &
338 : ncol_global, ncol_local, nrow_global, nrow_local, start_col_global, start_col_local, &
339 : start_row_global, start_row_local, this_col
340 392 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
341 : LOGICAL :: do_zero, tr_a
342 : TYPE(mp_para_env_type), POINTER :: para_env
343 :
344 392 : CALL timeset(routineN, handle)
345 :
346 1176 : IF (SIZE(target_m) /= 0) THEN
347 : #if defined(__parallel)
348 392 : do_zero = .TRUE.
349 : #else
350 : do_zero = .FALSE.
351 : #endif
352 :
353 392 : tr_a = .FALSE.
354 392 : IF (PRESENT(transpose)) tr_a = transpose
355 :
356 : ! find out the first and last global row/column indices
357 392 : start_row_global = 1
358 392 : start_col_global = 1
359 392 : IF (PRESENT(start_row)) start_row_global = start_row
360 392 : IF (PRESENT(start_col)) start_col_global = start_col
361 :
362 392 : IF (tr_a) THEN
363 0 : end_row_global = SIZE(target_m, 2)
364 0 : end_col_global = SIZE(target_m, 1)
365 : ELSE
366 392 : end_row_global = SIZE(target_m, 1)
367 392 : end_col_global = SIZE(target_m, 2)
368 : END IF
369 392 : IF (PRESENT(n_rows)) end_row_global = n_rows
370 392 : IF (PRESENT(n_cols)) end_col_global = n_cols
371 :
372 392 : end_row_global = end_row_global + start_row_global - 1
373 392 : end_col_global = end_col_global + start_col_global - 1
374 :
375 : CALL cp_cfm_get_info(matrix=fm, &
376 : nrow_global=nrow_global, ncol_global=ncol_global, &
377 : nrow_local=nrow_local, ncol_local=ncol_local, &
378 392 : row_indices=row_indices, col_indices=col_indices)
379 392 : IF (end_row_global > nrow_global) THEN
380 : end_row_global = nrow_global
381 : do_zero = .TRUE.
382 : END IF
383 392 : IF (end_col_global > ncol_global) THEN
384 : end_col_global = ncol_global
385 : do_zero = .TRUE.
386 : END IF
387 :
388 : ! find out row/column indices of locally stored matrix elements that needs to be copied.
389 : ! Arrays row_indices and col_indices are assumed to be sorted in ascending order
390 1868 : DO start_row_local = 1, nrow_local
391 1868 : IF (row_indices(start_row_local) >= start_row_global) EXIT
392 : END DO
393 :
394 6237 : DO end_row_local = start_row_local, nrow_local
395 6237 : IF (row_indices(end_row_local) > end_row_global) EXIT
396 : END DO
397 392 : end_row_local = end_row_local - 1
398 :
399 3898 : DO start_col_local = 1, ncol_local
400 3898 : IF (col_indices(start_col_local) >= start_col_global) EXIT
401 : END DO
402 :
403 9734 : DO end_col_local = start_col_local, ncol_local
404 9734 : IF (col_indices(end_col_local) > end_col_global) EXIT
405 : END DO
406 392 : end_col_local = end_col_local - 1
407 :
408 392 : para_env => fm%matrix_struct%para_env
409 392 : local_data => fm%local_data
410 :
411 : ! wipe the content of the target matrix if:
412 : ! * the source matrix is distributed across a number of processes, or
413 : ! * not all elements of the target matrix will be assigned, e.g.
414 : ! when the target matrix is larger then the source matrix
415 : IF (do_zero) &
416 1176 : CALL zcopy(SIZE(target_m), z_zero, 0, target_m(1, 1), 1)
417 :
418 392 : IF (tr_a) THEN
419 0 : DO j = start_col_local, end_col_local
420 0 : this_col = col_indices(j) - start_col_global + 1
421 0 : DO i = start_row_local, end_row_local
422 0 : target_m(this_col, row_indices(i) - start_row_global + 1) = local_data(i, j)
423 : END DO
424 : END DO
425 : ELSE
426 9734 : DO j = start_col_local, end_col_local
427 9342 : this_col = col_indices(j) - start_col_global + 1
428 147316 : DO i = start_row_local, end_row_local
429 146924 : target_m(row_indices(i) - start_row_global + 1, this_col) = local_data(i, j)
430 : END DO
431 : END DO
432 : END IF
433 :
434 577852 : CALL para_env%sum(target_m)
435 : END IF
436 :
437 392 : CALL timestop(handle)
438 392 : END SUBROUTINE cp_cfm_get_submatrix
439 :
440 : ! **************************************************************************************************
441 : !> \brief Set a sub-matrix of the full matrix:
442 : !> matrix(start_row:start_row+n_rows,start_col:start_col+n_cols)
443 : !> = alpha*op(new_values)(1:n_rows,1:n_cols) +
444 : !> beta*matrix(start_row:start_row+n_rows,start_col:start_col+n_cols)
445 : !> \param matrix full to update
446 : !> \param new_values replicated 2-D array that holds new elements of the updated sub-matrix
447 : !> \param start_row global row index of the matrix element new_values(1,1) (defaults to 1)
448 : !> \param start_col global column index of the matrix element new_values(1,1) (defaults to 1)
449 : !> \param n_rows number of rows to update (defaults to size(op(new_values),1))
450 : !> \param n_cols number of columns to update (defaults to size(op(new_values),2))
451 : !> \param alpha scale factor for the new values (defaults to (1.0,0.0))
452 : !> \param beta scale factor for the old values (defaults to (0.0,0.0))
453 : !> \param transpose indicates that the matrix new_values should be transposed:
454 : !> op(new_values) = new_values^T if .TRUE.,
455 : !> op(new_values) = new_values if .FALSE. (defaults to false)
456 : !> \par History
457 : !> * 04.2016 created borrowing from Fawzi's cp_fm_set_submatrix [Lianheng Tong]
458 : !> * 01.2018 drop innermost conditional branching [Sergey Chulkov]
459 : !> \author Lianheng Tong
460 : !> \note
461 : !> Optimized for alpha=(1.0,0.0), beta=(0.0,0.0)
462 : !> All matrix elements 'new_values' need to be valid on all CPUs
463 : ! **************************************************************************************************
464 240 : SUBROUTINE cp_cfm_set_submatrix(matrix, new_values, start_row, &
465 : start_col, n_rows, n_cols, alpha, beta, transpose)
466 : TYPE(cp_cfm_type), INTENT(IN) :: matrix
467 : COMPLEX(kind=dp), DIMENSION(:, :), INTENT(in) :: new_values
468 : INTEGER, INTENT(in), OPTIONAL :: start_row, start_col, n_rows, n_cols
469 : COMPLEX(kind=dp), INTENT(in), OPTIONAL :: alpha, beta
470 : LOGICAL, INTENT(in), OPTIONAL :: transpose
471 :
472 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_cfm_set_submatrix'
473 :
474 : COMPLEX(kind=dp) :: al, be
475 240 : COMPLEX(kind=dp), DIMENSION(:, :), POINTER :: local_data
476 : INTEGER :: end_col_global, end_col_local, end_row_global, end_row_local, handle, i, j, &
477 : ncol_global, ncol_local, nrow_global, nrow_local, start_col_global, start_col_local, &
478 : start_row_global, start_row_local, this_col
479 240 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
480 : LOGICAL :: tr_a
481 :
482 240 : CALL timeset(routineN, handle)
483 :
484 240 : al = z_one
485 240 : be = z_zero
486 240 : IF (PRESENT(alpha)) al = alpha
487 240 : IF (PRESENT(beta)) be = beta
488 :
489 : ! find out the first and last global row/column indices
490 240 : start_row_global = 1
491 240 : start_col_global = 1
492 240 : IF (PRESENT(start_row)) start_row_global = start_row
493 240 : IF (PRESENT(start_col)) start_col_global = start_col
494 :
495 240 : tr_a = .FALSE.
496 240 : IF (PRESENT(transpose)) tr_a = transpose
497 :
498 0 : IF (tr_a) THEN
499 0 : end_row_global = SIZE(new_values, 2)
500 0 : end_col_global = SIZE(new_values, 1)
501 : ELSE
502 240 : end_row_global = SIZE(new_values, 1)
503 240 : end_col_global = SIZE(new_values, 2)
504 : END IF
505 240 : IF (PRESENT(n_rows)) end_row_global = n_rows
506 240 : IF (PRESENT(n_cols)) end_col_global = n_cols
507 :
508 240 : end_row_global = end_row_global + start_row_global - 1
509 240 : end_col_global = end_col_global + start_col_global - 1
510 :
511 : CALL cp_cfm_get_info(matrix=matrix, &
512 : nrow_global=nrow_global, ncol_global=ncol_global, &
513 : nrow_local=nrow_local, ncol_local=ncol_local, &
514 240 : row_indices=row_indices, col_indices=col_indices)
515 240 : IF (end_row_global > nrow_global) end_row_global = nrow_global
516 240 : IF (end_col_global > ncol_global) end_col_global = ncol_global
517 :
518 : ! find out row/column indices of locally stored matrix elements that needs to be set.
519 : ! Arrays row_indices and col_indices are assumed to be sorted in ascending order
520 978 : DO start_row_local = 1, nrow_local
521 978 : IF (row_indices(start_row_local) >= start_row_global) EXIT
522 : END DO
523 :
524 2919 : DO end_row_local = start_row_local, nrow_local
525 2919 : IF (row_indices(end_row_local) > end_row_global) EXIT
526 : END DO
527 240 : end_row_local = end_row_local - 1
528 :
529 944 : DO start_col_local = 1, ncol_local
530 944 : IF (col_indices(start_col_local) >= start_col_global) EXIT
531 : END DO
532 :
533 6698 : DO end_col_local = start_col_local, ncol_local
534 6698 : IF (col_indices(end_col_local) > end_col_global) EXIT
535 : END DO
536 240 : end_col_local = end_col_local - 1
537 :
538 240 : local_data => matrix%local_data
539 :
540 240 : IF (al == z_one .AND. be == z_zero) THEN
541 240 : IF (tr_a) THEN
542 0 : DO j = start_col_local, end_col_local
543 0 : this_col = col_indices(j) - start_col_global + 1
544 0 : DO i = start_row_local, end_row_local
545 0 : local_data(i, j) = new_values(this_col, row_indices(i) - start_row_global + 1)
546 : END DO
547 : END DO
548 : ELSE
549 6698 : DO j = start_col_local, end_col_local
550 6458 : this_col = col_indices(j) - start_col_global + 1
551 84098 : DO i = start_row_local, end_row_local
552 83858 : local_data(i, j) = new_values(row_indices(i) - start_row_global + 1, this_col)
553 : END DO
554 : END DO
555 : END IF
556 : ELSE
557 0 : IF (tr_a) THEN
558 0 : DO j = start_col_local, end_col_local
559 0 : this_col = col_indices(j) - start_col_global + 1
560 0 : DO i = start_row_local, end_row_local
561 : local_data(i, j) = al*new_values(this_col, row_indices(i) - start_row_global + 1) + &
562 0 : be*local_data(i, j)
563 : END DO
564 : END DO
565 : ELSE
566 0 : DO j = start_col_local, end_col_local
567 0 : this_col = col_indices(j) - start_col_global + 1
568 0 : DO i = start_row_local, end_row_local
569 : local_data(i, j) = al*new_values(row_indices(i) - start_row_global + 1, this_col) + &
570 0 : be*local_data(i, j)
571 : END DO
572 : END DO
573 : END IF
574 : END IF
575 :
576 240 : CALL timestop(handle)
577 240 : END SUBROUTINE cp_cfm_set_submatrix
578 :
579 : ! **************************************************************************************************
580 : !> \brief Returns information about a full matrix.
581 : !> \param matrix matrix
582 : !> \param name name of the matrix
583 : !> \param nrow_global total number of rows
584 : !> \param ncol_global total number of columns
585 : !> \param nrow_block number of rows per ScaLAPACK block
586 : !> \param ncol_block number of columns per ScaLAPACK block
587 : !> \param nrow_local number of locally stored rows
588 : !> \param ncol_local number of locally stored columns
589 : !> \param row_indices global indices of locally stored rows
590 : !> \param col_indices global indices of locally stored columns
591 : !> \param local_data locally stored matrix elements
592 : !> \param context BLACS context
593 : !> \param matrix_struct matrix structure
594 : !> \param para_env parallel environment
595 : !> \date 12.06.2001
596 : !> \author Matthias Krack
597 : !> \version 1.0
598 : ! **************************************************************************************************
599 248038 : SUBROUTINE cp_cfm_get_info(matrix, name, nrow_global, ncol_global, &
600 : nrow_block, ncol_block, nrow_local, ncol_local, &
601 : row_indices, col_indices, local_data, context, &
602 : matrix_struct, para_env)
603 : TYPE(cp_cfm_type), INTENT(IN) :: matrix
604 : CHARACTER(len=*), INTENT(OUT), OPTIONAL :: name
605 : INTEGER, INTENT(OUT), OPTIONAL :: nrow_global, ncol_global, nrow_block, &
606 : ncol_block, nrow_local, ncol_local
607 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: row_indices, col_indices
608 : COMPLEX(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
609 : OPTIONAL, POINTER :: local_data
610 : TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: context
611 : TYPE(cp_fm_struct_type), OPTIONAL, POINTER :: matrix_struct
612 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
613 :
614 0 : IF (PRESENT(name)) name = matrix%name
615 248038 : IF (PRESENT(matrix_struct)) matrix_struct => matrix%matrix_struct
616 248038 : IF (PRESENT(local_data)) local_data => matrix%local_data ! not hiding things anymore :-(
617 :
618 : CALL cp_fm_struct_get(matrix%matrix_struct, nrow_local=nrow_local, &
619 : ncol_local=ncol_local, nrow_global=nrow_global, &
620 : ncol_global=ncol_global, nrow_block=nrow_block, &
621 : ncol_block=ncol_block, context=context, &
622 248038 : row_indices=row_indices, col_indices=col_indices, para_env=para_env)
623 :
624 248038 : END SUBROUTINE cp_cfm_get_info
625 :
626 : ! **************************************************************************************************
627 : !> \brief Copy content of a full matrix into another full matrix of the same size.
628 : !> \param source source matrix
629 : !> \param destination destination matrix
630 : !> \author Joost VandeVondele
631 : ! **************************************************************************************************
632 215708 : SUBROUTINE cp_cfm_to_cfm_matrix(source, destination)
633 : TYPE(cp_cfm_type), INTENT(IN) :: source, destination
634 :
635 : INTEGER :: npcol, nprow
636 :
637 215708 : nprow = source%matrix_struct%context%num_pe(1)
638 215708 : npcol = source%matrix_struct%context%num_pe(2)
639 :
640 215708 : IF (.NOT. cp2k_is_parallel .OR. &
641 : cp_fm_struct_equivalent(source%matrix_struct, &
642 : destination%matrix_struct)) THEN
643 215708 : IF (SIZE(source%local_data, 1) /= SIZE(destination%local_data, 1) .OR. &
644 : SIZE(source%local_data, 2) /= SIZE(destination%local_data, 2)) &
645 0 : CPABORT("internal local_data has different sizes")
646 647124 : CALL zcopy(SIZE(source%local_data), source%local_data(1, 1), 1, destination%local_data(1, 1), 1)
647 : ELSE
648 0 : IF (source%matrix_struct%nrow_global /= destination%matrix_struct%nrow_global) &
649 0 : CPABORT("cannot copy between full matrixes of differen sizes")
650 0 : IF (source%matrix_struct%ncol_global /= destination%matrix_struct%ncol_global) &
651 0 : CPABORT("cannot copy between full matrixes of differen sizes")
652 : #if defined(__parallel)
653 : CALL pzcopy(source%matrix_struct%nrow_global* &
654 : source%matrix_struct%ncol_global, &
655 : source%local_data(1, 1), 1, 1, source%matrix_struct%descriptor, 1, &
656 0 : destination%local_data(1, 1), 1, 1, destination%matrix_struct%descriptor, 1)
657 : #else
658 : CPABORT("")
659 : #endif
660 : END IF
661 215708 : END SUBROUTINE cp_cfm_to_cfm_matrix
662 :
663 : ! **************************************************************************************************
664 : !> \brief Copy a number of sequential columns of a full matrix into another full matrix.
665 : !> \param msource source matrix
666 : !> \param mtarget destination matrix
667 : !> \param ncol number of columns to copy
668 : !> \param source_start global index of the first column to copy within the source matrix
669 : !> \param target_start global index of the first column to copy within the destination matrix
670 : ! **************************************************************************************************
671 16710 : SUBROUTINE cp_cfm_to_cfm_columns(msource, mtarget, ncol, source_start, &
672 : target_start)
673 :
674 : TYPE(cp_cfm_type), INTENT(IN) :: msource, mtarget
675 : INTEGER, INTENT(IN) :: ncol
676 : INTEGER, INTENT(IN), OPTIONAL :: source_start, target_start
677 :
678 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_cfm_to_cfm_columns'
679 :
680 16710 : COMPLEX(kind=dp), DIMENSION(:, :), POINTER :: a, b
681 : INTEGER :: handle, n, ss, ts
682 : #if defined(__parallel)
683 : INTEGER :: i
684 : INTEGER, DIMENSION(9) :: desca, descb
685 : #endif
686 :
687 16710 : CALL timeset(routineN, handle)
688 :
689 16710 : ss = 1
690 16710 : ts = 1
691 :
692 16710 : IF (PRESENT(source_start)) ss = source_start
693 16710 : IF (PRESENT(target_start)) ts = target_start
694 :
695 16710 : n = msource%matrix_struct%nrow_global
696 :
697 16710 : a => msource%local_data
698 16710 : b => mtarget%local_data
699 :
700 : #if defined(__parallel)
701 167100 : desca(:) = msource%matrix_struct%descriptor(:)
702 167100 : descb(:) = mtarget%matrix_struct%descriptor(:)
703 333414 : DO i = 0, ncol - 1
704 333414 : CALL pzcopy(n, a(1, 1), 1, ss + i, desca, 1, b(1, 1), 1, ts + i, descb, 1)
705 : END DO
706 : #else
707 : CALL zcopy(ncol*n, a(1, ss), 1, b(1, ts), 1)
708 : #endif
709 :
710 16710 : CALL timestop(handle)
711 :
712 16710 : END SUBROUTINE cp_cfm_to_cfm_columns
713 :
714 : ! **************************************************************************************************
715 : !> \brief Copy just a triangular matrix.
716 : !> \param msource source matrix
717 : !> \param mtarget target matrix
718 : !> \param uplo 'U' for upper triangular, 'L' for lower triangular
719 : ! **************************************************************************************************
720 0 : SUBROUTINE cp_cfm_to_cfm_triangular(msource, mtarget, uplo)
721 : TYPE(cp_cfm_type), INTENT(IN) :: msource, mtarget
722 : CHARACTER(len=*), INTENT(IN) :: uplo
723 :
724 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_cfm_to_cfm_triangular'
725 :
726 0 : COMPLEX(kind=dp), DIMENSION(:, :), POINTER :: aa, bb
727 : INTEGER :: handle, ncol, nrow
728 : #if defined(__parallel)
729 : INTEGER, DIMENSION(9) :: desca, descb
730 : #endif
731 :
732 0 : CALL timeset(routineN, handle)
733 :
734 0 : nrow = msource%matrix_struct%nrow_global
735 0 : ncol = msource%matrix_struct%ncol_global
736 :
737 0 : aa => msource%local_data
738 0 : bb => mtarget%local_data
739 :
740 : #if defined(__parallel)
741 0 : desca(:) = msource%matrix_struct%descriptor(:)
742 0 : descb(:) = mtarget%matrix_struct%descriptor(:)
743 0 : CALL pzlacpy(uplo, nrow, ncol, aa(1, 1), 1, 1, desca, bb(1, 1), 1, 1, descb)
744 : #else
745 : CALL zlacpy(uplo, nrow, ncol, aa(1, 1), nrow, bb(1, 1), nrow)
746 : #endif
747 :
748 0 : CALL timestop(handle)
749 0 : END SUBROUTINE cp_cfm_to_cfm_triangular
750 :
751 : ! **************************************************************************************************
752 : !> \brief Copy real and imaginary parts of a complex full matrix into
753 : !> separate real-value full matrices.
754 : !> \param msource complex matrix
755 : !> \param mtargetr (optional) real part of the source matrix
756 : !> \param mtargeti (optional) imaginary part of the source matrix
757 : !> \note
758 : !> Matrix structures are assumed to be equivalent.
759 : ! **************************************************************************************************
760 82172 : SUBROUTINE cp_cfm_to_fm(msource, mtargetr, mtargeti)
761 :
762 : TYPE(cp_cfm_type), INTENT(IN) :: msource
763 : TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: mtargetr, mtargeti
764 :
765 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_cfm_to_fm'
766 :
767 82172 : COMPLEX(kind=dp), DIMENSION(:, :), POINTER :: zmat
768 : INTEGER :: handle
769 82172 : REAL(kind=dp), DIMENSION(:, :), POINTER :: imat, rmat
770 :
771 82172 : CALL timeset(routineN, handle)
772 :
773 82172 : zmat => msource%local_data
774 82172 : IF (PRESENT(mtargetr)) THEN
775 73992 : rmat => mtargetr%local_data
776 : IF ((.NOT. cp_fm_struct_equivalent(mtargetr%matrix_struct, msource%matrix_struct)) .OR. &
777 73992 : (SIZE(rmat, 1) .NE. SIZE(zmat, 1)) .OR. &
778 : (SIZE(rmat, 2) .NE. SIZE(zmat, 2))) THEN
779 0 : CPABORT("size of local_data of mtargetr differ to msource")
780 : END IF
781 : ! copy local data
782 40851917 : rmat = REAL(zmat, kind=dp)
783 : ELSE
784 82172 : NULLIFY (rmat)
785 : END IF
786 82172 : IF (PRESENT(mtargeti)) THEN
787 66962 : imat => mtargeti%local_data
788 : IF ((.NOT. cp_fm_struct_equivalent(mtargeti%matrix_struct, msource%matrix_struct)) .OR. &
789 66962 : (SIZE(imat, 1) .NE. SIZE(zmat, 1)) .OR. &
790 : (SIZE(imat, 2) .NE. SIZE(zmat, 2))) THEN
791 0 : CPABORT("size of local_data of mtargeti differ to msource")
792 : END IF
793 : ! copy local data
794 40512335 : imat = REAL(AIMAG(zmat), kind=dp)
795 : ELSE
796 82172 : NULLIFY (imat)
797 : END IF
798 :
799 82172 : CALL timestop(handle)
800 :
801 82172 : END SUBROUTINE cp_cfm_to_fm
802 :
803 : ! **************************************************************************************************
804 : !> \brief Construct a complex full matrix by taking its real and imaginary parts from
805 : !> two separate real-value full matrices.
806 : !> \param msourcer (optional) real part of the complex matrix (defaults to 0.0)
807 : !> \param msourcei (optional) imaginary part of the complex matrix (defaults to 0.0)
808 : !> \param mtarget resulting complex matrix
809 : !> \note
810 : !> Matrix structures are assumed to be equivalent.
811 : ! **************************************************************************************************
812 107067 : SUBROUTINE cp_fm_to_cfm(msourcer, msourcei, mtarget)
813 : TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: msourcer, msourcei
814 : TYPE(cp_cfm_type), INTENT(IN) :: mtarget
815 :
816 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_fm_to_cfm'
817 :
818 107067 : COMPLEX(kind=dp), DIMENSION(:, :), POINTER :: zmat
819 : INTEGER :: handle, mode
820 107067 : REAL(kind=dp), DIMENSION(:, :), POINTER :: imat, rmat
821 :
822 107067 : CALL timeset(routineN, handle)
823 :
824 107067 : mode = 0
825 107067 : zmat => mtarget%local_data
826 107067 : IF (PRESENT(msourcer)) THEN
827 102093 : rmat => msourcer%local_data
828 : IF ((.NOT. cp_fm_struct_equivalent(msourcer%matrix_struct, mtarget%matrix_struct)) .OR. &
829 102093 : (SIZE(rmat, 1) .NE. SIZE(zmat, 1)) .OR. &
830 : (SIZE(rmat, 2) .NE. SIZE(zmat, 2))) THEN
831 0 : CPABORT("size of local_data of msourcer differ to mtarget")
832 : END IF
833 : mode = mode + 1
834 : ELSE
835 : NULLIFY (rmat)
836 : END IF
837 107067 : IF (PRESENT(msourcei)) THEN
838 65070 : imat => msourcei%local_data
839 : IF ((.NOT. cp_fm_struct_equivalent(msourcei%matrix_struct, mtarget%matrix_struct)) .OR. &
840 65070 : (SIZE(imat, 1) .NE. SIZE(zmat, 1)) .OR. &
841 : (SIZE(imat, 2) .NE. SIZE(zmat, 2))) THEN
842 0 : CPABORT("size of local_data of msourcei differ to mtarget")
843 : END IF
844 65070 : mode = mode + 2
845 : ELSE
846 : NULLIFY (imat)
847 : END IF
848 : ! copy local data
849 : SELECT CASE (mode)
850 : CASE (0)
851 0 : zmat(:, :) = z_zero
852 : CASE (1)
853 5834878 : zmat(:, :) = CMPLX(rmat(:, :), 0.0_dp, kind=dp)
854 : CASE (2)
855 65798 : zmat(:, :) = CMPLX(0.0_dp, imat(:, :), kind=dp)
856 : CASE (3)
857 21009787 : zmat(:, :) = CMPLX(rmat(:, :), imat(:, :), kind=dp)
858 : END SELECT
859 :
860 107067 : CALL timestop(handle)
861 :
862 107067 : END SUBROUTINE cp_fm_to_cfm
863 :
864 : ! **************************************************************************************************
865 : !> \brief Initiate the copy operation: get distribution data, post MPI isend and irecvs.
866 : !> \param source input complex-valued fm matrix
867 : !> \param destination output complex-valued fm matrix
868 : !> \param para_env parallel environment corresponding to the BLACS env that covers all parts
869 : !> of the input and output matrices
870 : !> \param info all of the data that will be needed to complete the copy operation
871 : !> \note a slightly modified version of the subroutine cp_fm_start_copy_general() that uses
872 : !> allocatable arrays instead of pointers wherever possible.
873 : ! **************************************************************************************************
874 91000 : SUBROUTINE cp_cfm_start_copy_general(source, destination, para_env, info)
875 : TYPE(cp_cfm_type), INTENT(IN) :: source, destination
876 : TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
877 : TYPE(copy_cfm_info_type), INTENT(out) :: info
878 :
879 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_cfm_start_copy_general'
880 :
881 : INTEGER :: dest_p_i, dest_q_j, global_rank, global_size, handle, i, j, k, mpi_rank, &
882 : ncol_block_dest, ncol_block_src, ncol_local_recv, ncol_local_send, ncols, &
883 : nrow_block_dest, nrow_block_src, nrow_local_recv, nrow_local_send, nrows, p, q, &
884 : recv_rank, recv_size, send_rank, send_size
885 9100 : INTEGER, ALLOCATABLE, DIMENSION(:) :: all_ranks, dest2global, dest_p, dest_q, &
886 18200 : recv_count, send_count, send_disp, &
887 9100 : source2global, src_p, src_q
888 9100 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: dest_blacs2mpi
889 : INTEGER, DIMENSION(2) :: dest_block, dest_block_tmp, dest_num_pe, &
890 : src_block, src_block_tmp, src_num_pe
891 18200 : INTEGER, DIMENSION(:), POINTER :: recv_col_indices, recv_row_indices, &
892 18200 : send_col_indices, send_row_indices
893 : TYPE(cp_fm_struct_type), POINTER :: recv_dist, send_dist
894 127400 : TYPE(mp_request_type), DIMENSION(6) :: recv_req, send_req
895 :
896 9100 : CALL timeset(routineN, handle)
897 :
898 : IF (.NOT. cp2k_is_parallel) THEN
899 : ! Just copy all of the matrix data into a 'send buffer', to be unpacked later
900 : nrow_local_send = SIZE(source%local_data, 1)
901 : ncol_local_send = SIZE(source%local_data, 2)
902 : ALLOCATE (info%send_buf(nrow_local_send*ncol_local_send))
903 : k = 0
904 : DO j = 1, ncol_local_send
905 : DO i = 1, nrow_local_send
906 : k = k + 1
907 : info%send_buf(k) = source%local_data(i, j)
908 : END DO
909 : END DO
910 : ELSE
911 9100 : NULLIFY (recv_dist, send_dist)
912 9100 : NULLIFY (recv_col_indices, recv_row_indices, send_col_indices, send_row_indices)
913 :
914 : ! The 'global' communicator contains both the source and destination decompositions
915 9100 : global_size = para_env%num_pe
916 9100 : global_rank = para_env%mepos
917 :
918 : ! The source/send decomposition and destination/recv decompositions may only exist on
919 : ! on a subset of the processes involved in the communication
920 : ! Check if the source and/or destination arguments are .not. ASSOCIATED():
921 : ! if so, skip the send / recv parts (since these processes do not participate in the sending/receiving distribution)
922 9100 : IF (ASSOCIATED(destination%matrix_struct)) THEN
923 9100 : recv_dist => destination%matrix_struct
924 9100 : recv_rank = recv_dist%para_env%mepos
925 : ELSE
926 0 : recv_rank = mp_proc_null
927 : END IF
928 :
929 9100 : IF (ASSOCIATED(source%matrix_struct)) THEN
930 4550 : send_dist => source%matrix_struct
931 4550 : send_rank = send_dist%para_env%mepos
932 : ELSE
933 4550 : send_rank = mp_proc_null
934 : END IF
935 :
936 : ! Map the rank in the source/dest communicator to the global rank
937 27300 : ALLOCATE (all_ranks(0:global_size - 1))
938 :
939 9100 : CALL para_env%allgather(send_rank, all_ranks)
940 9100 : IF (ASSOCIATED(destination%matrix_struct)) THEN
941 45500 : ALLOCATE (source2global(0:COUNT(all_ranks .NE. mp_proc_null) - 1))
942 27300 : DO i = 0, global_size - 1
943 27300 : IF (all_ranks(i) .NE. mp_proc_null) THEN
944 9100 : source2global(all_ranks(i)) = i
945 : END IF
946 : END DO
947 : END IF
948 :
949 9100 : CALL para_env%allgather(recv_rank, all_ranks)
950 9100 : IF (ASSOCIATED(source%matrix_struct)) THEN
951 22750 : ALLOCATE (dest2global(0:COUNT(all_ranks .NE. mp_proc_null) - 1))
952 13650 : DO i = 0, global_size - 1
953 13650 : IF (all_ranks(i) .NE. mp_proc_null) THEN
954 9100 : dest2global(all_ranks(i)) = i
955 : END IF
956 : END DO
957 : END IF
958 9100 : DEALLOCATE (all_ranks)
959 :
960 : ! Some data from the two decompositions will be needed by all processes in the global group :
961 : ! process grid shape, block size, and the BLACS-to-MPI mapping
962 :
963 : ! The global root process will receive the data (from the root process in each decomposition)
964 63700 : send_req(:) = mp_request_null
965 9100 : IF (global_rank == 0) THEN
966 31850 : recv_req(:) = mp_request_null
967 4550 : CALL para_env%irecv(src_block, mp_any_source, recv_req(1), tag=src_tag)
968 4550 : CALL para_env%irecv(dest_block, mp_any_source, recv_req(2), tag=dest_tag)
969 4550 : CALL para_env%irecv(src_num_pe, mp_any_source, recv_req(3), tag=src_tag)
970 4550 : CALL para_env%irecv(dest_num_pe, mp_any_source, recv_req(4), tag=dest_tag)
971 : END IF
972 :
973 9100 : IF (ASSOCIATED(source%matrix_struct)) THEN
974 4550 : IF ((send_rank == 0)) THEN
975 : ! need to use separate buffers here in case this is actually global rank 0
976 13650 : src_block_tmp = (/send_dist%nrow_block, send_dist%ncol_block/)
977 4550 : CALL para_env%isend(src_block_tmp, 0, send_req(1), tag=src_tag)
978 4550 : CALL para_env%isend(send_dist%context%num_pe, 0, send_req(2), tag=src_tag)
979 : END IF
980 : END IF
981 :
982 9100 : IF (ASSOCIATED(destination%matrix_struct)) THEN
983 9100 : IF ((recv_rank == 0)) THEN
984 13650 : dest_block_tmp = (/recv_dist%nrow_block, recv_dist%ncol_block/)
985 4550 : CALL para_env%isend(dest_block_tmp, 0, send_req(3), tag=dest_tag)
986 4550 : CALL para_env%isend(recv_dist%context%num_pe, 0, send_req(4), tag=dest_tag)
987 : END IF
988 : END IF
989 :
990 9100 : IF (global_rank == 0) THEN
991 4550 : CALL mp_waitall(recv_req(1:4))
992 : ! Now we know the process decomposition, we can allocate the arrays to hold the blacs2mpi mapping
993 0 : ALLOCATE (info%src_blacs2mpi(0:src_num_pe(1) - 1, 0:src_num_pe(2) - 1), &
994 31850 : dest_blacs2mpi(0:dest_num_pe(1) - 1, 0:dest_num_pe(2) - 1))
995 4550 : CALL para_env%irecv(info%src_blacs2mpi, mp_any_source, recv_req(5), tag=src_tag)
996 4550 : CALL para_env%irecv(dest_blacs2mpi, mp_any_source, recv_req(6), tag=dest_tag)
997 : END IF
998 :
999 9100 : IF (ASSOCIATED(source%matrix_struct)) THEN
1000 4550 : IF ((send_rank == 0)) THEN
1001 4550 : CALL para_env%isend(send_dist%context%blacs2mpi(:, :), 0, send_req(5), tag=src_tag)
1002 : END IF
1003 : END IF
1004 :
1005 9100 : IF (ASSOCIATED(destination%matrix_struct)) THEN
1006 9100 : IF ((recv_rank == 0)) THEN
1007 4550 : CALL para_env%isend(recv_dist%context%blacs2mpi(:, :), 0, send_req(6), tag=dest_tag)
1008 : END IF
1009 : END IF
1010 :
1011 9100 : IF (global_rank == 0) THEN
1012 4550 : CALL mp_waitall(recv_req(5:6))
1013 : END IF
1014 :
1015 : ! Finally, broadcast the data to all processes in the global communicator
1016 9100 : CALL para_env%bcast(src_block, 0)
1017 9100 : CALL para_env%bcast(dest_block, 0)
1018 9100 : CALL para_env%bcast(src_num_pe, 0)
1019 9100 : CALL para_env%bcast(dest_num_pe, 0)
1020 27300 : info%src_num_pe(1:2) = src_num_pe(1:2)
1021 27300 : info%nblock_src(1:2) = src_block(1:2)
1022 9100 : IF (global_rank /= 0) THEN
1023 0 : ALLOCATE (info%src_blacs2mpi(0:src_num_pe(1) - 1, 0:src_num_pe(2) - 1), &
1024 31850 : dest_blacs2mpi(0:dest_num_pe(1) - 1, 0:dest_num_pe(2) - 1))
1025 : END IF
1026 9100 : CALL para_env%bcast(info%src_blacs2mpi, 0)
1027 9100 : CALL para_env%bcast(dest_blacs2mpi, 0)
1028 :
1029 9100 : recv_size = dest_num_pe(1)*dest_num_pe(2)
1030 9100 : send_size = src_num_pe(1)*src_num_pe(2)
1031 9100 : info%send_size = send_size
1032 9100 : CALL mp_waitall(send_req(:))
1033 :
1034 : ! Setup is now complete, we can start the actual communication here.
1035 : ! The order implemented here is:
1036 : ! DEST_1
1037 : ! compute recv sizes
1038 : ! call irecv
1039 : ! SRC_1
1040 : ! compute send sizes
1041 : ! pack send buffers
1042 : ! call isend
1043 : ! DEST_2
1044 : ! wait for the recvs and unpack buffers (this part eventually will go into another routine to allow comms to run concurrently)
1045 : ! SRC_2
1046 : ! wait for the sends
1047 :
1048 : ! DEST_1
1049 9100 : IF (ASSOCIATED(destination%matrix_struct)) THEN
1050 : CALL cp_fm_struct_get(recv_dist, row_indices=recv_row_indices, &
1051 9100 : col_indices=recv_col_indices)
1052 9100 : info%recv_col_indices => recv_col_indices
1053 9100 : info%recv_row_indices => recv_row_indices
1054 9100 : nrow_block_src = src_block(1)
1055 9100 : ncol_block_src = src_block(2)
1056 54600 : ALLOCATE (recv_count(0:send_size - 1), info%recv_disp(0:send_size - 1), info%recv_request(0:send_size - 1))
1057 :
1058 : ! Determine the recv counts, allocate the receive buffers, call mpi_irecv for all the non-zero sized receives
1059 9100 : nrow_local_recv = recv_dist%nrow_locals(recv_dist%context%mepos(1))
1060 9100 : ncol_local_recv = recv_dist%ncol_locals(recv_dist%context%mepos(2))
1061 9100 : info%nlocal_recv(1) = nrow_local_recv
1062 9100 : info%nlocal_recv(2) = ncol_local_recv
1063 : ! Initialise src_p, src_q arrays (sized using number of rows/cols in the receiving distribution)
1064 45500 : ALLOCATE (src_p(nrow_local_recv), src_q(ncol_local_recv))
1065 98140 : DO i = 1, nrow_local_recv
1066 : ! For each local row we will receive, we look up its global row (in recv_row_indices),
1067 : ! then work out which row block it comes from, and which process row that row block comes from.
1068 98140 : src_p(i) = MOD(((recv_row_indices(i) - 1)/nrow_block_src), src_num_pe(1))
1069 : END DO
1070 187180 : DO j = 1, ncol_local_recv
1071 : ! Similarly for the columns
1072 187180 : src_q(j) = MOD(((recv_col_indices(j) - 1)/ncol_block_src), src_num_pe(2))
1073 : END DO
1074 : ! src_p/q now contains the process row/column ID that will send data to that row/column
1075 :
1076 18200 : DO q = 0, src_num_pe(2) - 1
1077 187180 : ncols = COUNT(src_q .EQ. q)
1078 27300 : DO p = 0, src_num_pe(1) - 1
1079 98140 : nrows = COUNT(src_p .EQ. p)
1080 : ! Use the send_dist here as we are looking up the processes where the data comes from
1081 18200 : recv_count(info%src_blacs2mpi(p, q)) = nrows*ncols
1082 : END DO
1083 : END DO
1084 9100 : DEALLOCATE (src_p, src_q)
1085 :
1086 : ! Use one long buffer (and displacements into that buffer)
1087 : ! this prevents the need for a rectangular array where not all elements will be populated
1088 36400 : ALLOCATE (info%recv_buf(SUM(recv_count(:))))
1089 9100 : info%recv_disp(0) = 0
1090 9100 : DO i = 1, send_size - 1
1091 9100 : info%recv_disp(i) = info%recv_disp(i - 1) + recv_count(i - 1)
1092 : END DO
1093 :
1094 : ! Issue receive calls on ranks which expect data
1095 18200 : DO k = 0, send_size - 1
1096 18200 : IF (recv_count(k) .GT. 0) THEN
1097 : CALL para_env%irecv(info%recv_buf(info%recv_disp(k) + 1:info%recv_disp(k) + recv_count(k)), &
1098 9100 : source2global(k), info%recv_request(k))
1099 : ELSE
1100 0 : info%recv_request(k) = mp_request_null
1101 : END IF
1102 : END DO
1103 9100 : DEALLOCATE (source2global)
1104 : END IF ! ASSOCIATED(destination)
1105 :
1106 : ! SRC_1
1107 9100 : IF (ASSOCIATED(source%matrix_struct)) THEN
1108 : CALL cp_fm_struct_get(send_dist, row_indices=send_row_indices, &
1109 4550 : col_indices=send_col_indices)
1110 4550 : nrow_block_dest = dest_block(1)
1111 4550 : ncol_block_dest = dest_block(2)
1112 31850 : ALLOCATE (send_count(0:recv_size - 1), send_disp(0:recv_size - 1), info%send_request(0:recv_size - 1))
1113 :
1114 : ! Determine the send counts, allocate the send buffers
1115 4550 : nrow_local_send = send_dist%nrow_locals(send_dist%context%mepos(1))
1116 4550 : ncol_local_send = send_dist%ncol_locals(send_dist%context%mepos(2))
1117 :
1118 : ! Initialise dest_p, dest_q arrays (sized nrow_local, ncol_local)
1119 : ! i.e. number of rows,cols in the sending distribution
1120 22750 : ALLOCATE (dest_p(nrow_local_send), dest_q(ncol_local_send))
1121 :
1122 93590 : DO i = 1, nrow_local_send
1123 : ! Use the send_dist%row_indices() here (we are looping over the local rows we will send)
1124 93590 : dest_p(i) = MOD(((send_row_indices(i) - 1)/nrow_block_dest), dest_num_pe(1))
1125 : END DO
1126 93590 : DO j = 1, ncol_local_send
1127 93590 : dest_q(j) = MOD(((send_col_indices(j) - 1)/ncol_block_dest), dest_num_pe(2))
1128 : END DO
1129 : ! dest_p/q now contain the process row/column ID that will receive data from that row/column
1130 :
1131 9100 : DO q = 0, dest_num_pe(2) - 1
1132 93590 : ncols = COUNT(dest_q .EQ. q)
1133 18200 : DO p = 0, dest_num_pe(1) - 1
1134 187180 : nrows = COUNT(dest_p .EQ. p)
1135 13650 : send_count(dest_blacs2mpi(p, q)) = nrows*ncols
1136 : END DO
1137 : END DO
1138 4550 : DEALLOCATE (dest_p, dest_q)
1139 :
1140 : ! Allocate the send buffer using send_count -- and calculate the offset into the buffer for each process
1141 22750 : ALLOCATE (info%send_buf(SUM(send_count(:))))
1142 4550 : send_disp(0) = 0
1143 9100 : DO k = 1, recv_size - 1
1144 9100 : send_disp(k) = send_disp(k - 1) + send_count(k - 1)
1145 : END DO
1146 :
1147 : ! Loop over the smat, pack the send buffers
1148 13650 : send_count(:) = 0
1149 93590 : DO j = 1, ncol_local_send
1150 : ! Use send_col_indices and row_indices here, as we are looking up the global row/column number of local rows.
1151 89040 : dest_q_j = MOD(((send_col_indices(j) - 1)/ncol_block_dest), dest_num_pe(2))
1152 2069270 : DO i = 1, nrow_local_send
1153 1975680 : dest_p_i = MOD(((send_row_indices(i) - 1)/nrow_block_dest), dest_num_pe(1))
1154 1975680 : mpi_rank = dest_blacs2mpi(dest_p_i, dest_q_j)
1155 1975680 : send_count(mpi_rank) = send_count(mpi_rank) + 1
1156 2064720 : info%send_buf(send_disp(mpi_rank) + send_count(mpi_rank)) = source%local_data(i, j)
1157 : END DO
1158 : END DO
1159 :
1160 : ! For each non-zero send_count, call mpi_isend
1161 13650 : DO k = 0, recv_size - 1
1162 13650 : IF (send_count(k) .GT. 0) THEN
1163 : CALL para_env%isend(info%send_buf(send_disp(k) + 1:send_disp(k) + send_count(k)), &
1164 9100 : dest2global(k), info%send_request(k))
1165 : ELSE
1166 0 : info%send_request(k) = mp_request_null
1167 : END IF
1168 : END DO
1169 4550 : DEALLOCATE (send_count, send_disp, dest2global)
1170 : END IF ! ASSOCIATED(source)
1171 9100 : DEALLOCATE (dest_blacs2mpi)
1172 :
1173 : END IF !IF (.NOT. cp2k_is_parallel)
1174 :
1175 9100 : CALL timestop(handle)
1176 :
1177 36400 : END SUBROUTINE cp_cfm_start_copy_general
1178 :
1179 : ! **************************************************************************************************
1180 : !> \brief Complete the copy operation: wait for comms, unpack, clean up MPI state.
1181 : !> \param destination output cfm matrix
1182 : !> \param info all of the data that will be needed to complete the copy operation
1183 : !> \note a slightly modified version of the subroutine cp_fm_finish_copy_general() that uses
1184 : !> allocatable arrays instead of pointers wherever possible.
1185 : ! **************************************************************************************************
1186 9100 : SUBROUTINE cp_cfm_finish_copy_general(destination, info)
1187 : TYPE(cp_cfm_type), INTENT(IN) :: destination
1188 : TYPE(copy_cfm_info_type), INTENT(inout) :: info
1189 :
1190 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_cfm_finish_copy_general'
1191 :
1192 : INTEGER :: handle, i, j, k, mpi_rank, ni, nj, &
1193 : src_q_j
1194 9100 : INTEGER, ALLOCATABLE, DIMENSION(:) :: recv_count, src_p_i
1195 9100 : INTEGER, DIMENSION(:), POINTER :: recv_col_indices, recv_row_indices
1196 :
1197 9100 : CALL timeset(routineN, handle)
1198 :
1199 : IF (.NOT. cp2k_is_parallel) THEN
1200 : ! Now unpack the data from the 'send buffer'
1201 : k = 0
1202 : DO j = 1, SIZE(destination%local_data, 2)
1203 : DO i = 1, SIZE(destination%local_data, 1)
1204 : k = k + 1
1205 : destination%local_data(i, j) = info%send_buf(k)
1206 : END DO
1207 : END DO
1208 : DEALLOCATE (info%send_buf)
1209 : ELSE
1210 : ! Set up local variables ...
1211 9100 : recv_col_indices => info%recv_col_indices
1212 9100 : recv_row_indices => info%recv_row_indices
1213 :
1214 : ! ... use the local variables to do the work
1215 : ! DEST_2
1216 9100 : CALL mp_waitall(info%recv_request(:))
1217 :
1218 9100 : nj = info%nlocal_recv(2)
1219 9100 : ni = info%nlocal_recv(1)
1220 45500 : ALLOCATE (recv_count(0:info%send_size - 1), src_p_i(ni))
1221 : ! Loop over the rmat, filling it in with data from the recv buffers
1222 : ! (here the block sizes, num_pes refer to the distribution of the source matrix)
1223 18200 : recv_count(:) = 0
1224 98140 : DO i = 1, ni
1225 98140 : src_p_i(i) = MOD(((recv_row_indices(i) - 1)/info%nblock_src(1)), info%src_num_pe(1))
1226 : END DO
1227 :
1228 187180 : DO j = 1, nj
1229 178080 : src_q_j = MOD(((recv_col_indices(j) - 1)/info%nblock_src(2)), info%src_num_pe(2))
1230 2162860 : DO i = 1, ni
1231 1975680 : mpi_rank = info%src_blacs2mpi(src_p_i(i), src_q_j)
1232 1975680 : recv_count(mpi_rank) = recv_count(mpi_rank) + 1
1233 2153760 : destination%local_data(i, j) = info%recv_buf(info%recv_disp(mpi_rank) + recv_count(mpi_rank))
1234 : END DO
1235 : END DO
1236 :
1237 9100 : DEALLOCATE (recv_count, src_p_i)
1238 : ! Invalidate the stored state
1239 9100 : NULLIFY (info%recv_col_indices, info%recv_row_indices)
1240 9100 : DEALLOCATE (info%recv_disp, info%recv_request, info%recv_buf, info%src_blacs2mpi)
1241 : END IF
1242 :
1243 9100 : CALL timestop(handle)
1244 :
1245 9100 : END SUBROUTINE cp_cfm_finish_copy_general
1246 :
1247 : ! **************************************************************************************************
1248 : !> \brief Complete the copy operation: wait for comms clean up MPI state.
1249 : !> \param info all of the data that will be needed to complete the copy operation
1250 : !> \note a slightly modified version of the subroutine cp_fm_cleanup_copy_general() that uses
1251 : !> allocatable arrays instead of pointers wherever possible.
1252 : ! **************************************************************************************************
1253 4550 : SUBROUTINE cp_cfm_cleanup_copy_general(info)
1254 : TYPE(copy_cfm_info_type), INTENT(inout) :: info
1255 :
1256 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_cfm_cleanup_copy_general'
1257 :
1258 : INTEGER :: handle
1259 :
1260 4550 : CALL timeset(routineN, handle)
1261 :
1262 : IF (cp2k_is_parallel) THEN
1263 : ! SRC_2
1264 : ! If this process is also in the destination decomposition, this deallocate
1265 : ! Was already done in cp_fm_finish_copy_general
1266 4550 : IF (ALLOCATED(info%src_blacs2mpi)) DEALLOCATE (info%src_blacs2mpi)
1267 4550 : CALL mp_waitall(info%send_request(:))
1268 4550 : DEALLOCATE (info%send_request, info%send_buf)
1269 : END IF
1270 :
1271 4550 : CALL timestop(handle)
1272 4550 : END SUBROUTINE cp_cfm_cleanup_copy_general
1273 0 : END MODULE cp_cfm_types
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