dbcsr_desymmetrize_deep Subroutine

public subroutine dbcsr_desymmetrize_deep(sm, desm, untransposed_data)

Duplicates data in symmetric matrix to make it normal (w.r.t. data structure. Can handle symmetric/antisymmetric/hermitian/skewhermitian matrices

Arguments

TypeIntentOptionalAttributesName
type(dbcsr_type), intent(in) :: sm

input symmetric matrix

type(dbcsr_type), intent(inout) :: desm

desymmetrized matrix

logical, intent(in), optional :: untransposed_data

Contents


Source Code

   SUBROUTINE dbcsr_desymmetrize_deep(sm, desm, untransposed_data)
      !! Duplicates data in symmetric matrix to make it normal (w.r.t. data
      !! structure. Can handle symmetric/antisymmetric/hermitian/skewhermitian
      !! matrices

      TYPE(dbcsr_type), INTENT(IN)                       :: sm
         !! input symmetric matrix
      TYPE(dbcsr_type), INTENT(INOUT)                    :: desm
         !! desymmetrized matrix
      LOGICAL, INTENT(IN), OPTIONAL                      :: untransposed_data

      CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_desymmetrize_deep'
      INTEGER, PARAMETER                                 :: idata = 2, imeta = 1, metalen = 3

      INTEGER :: blk, blk_l, blk_p, blk_ps, blks, col, col_size, dst_p, handle, mp_group, &
                 nsymmetries, numproc, nze, pcol, prow, row, row_size, src_p, stored_col, stored_row, &
                 symmetry_i
      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: rd_disp, recv_meta, rm_disp, sd_disp, &
                                                            sdp, send_meta, sm_disp, smp
      INTEGER, ALLOCATABLE, DIMENSION(:, :)              :: recv_count, send_count, &
                                                            total_recv_count, total_send_count
      INTEGER, DIMENSION(:), POINTER                     :: col_blk_size, col_dist, row_blk_size, &
                                                            row_dist
      INTEGER, DIMENSION(:, :), POINTER                  :: blacs2mpi
      LOGICAL                                            :: make_untr, tr
      TYPE(dbcsr_data_obj)                               :: recv_data, send_data
      TYPE(dbcsr_distribution_obj)                       :: target_dist
      TYPE(dbcsr_iterator)                               :: iter
      TYPE(dbcsr_mp_obj)                                 :: mp_obj

!   ---------------------------------------------------------------------------

      CALL timeset(routineN, handle)
      IF (.NOT. dbcsr_valid_index(sm)) &
         DBCSR_ABORT("Input matrix is invalid.")
      IF (dbcsr_valid_index(desm)) THEN
         CALL dbcsr_release(desm)
      END IF
      CALL dbcsr_create(desm, sm, matrix_type="N")

      IF (PRESENT(untransposed_data)) THEN
         make_untr = untransposed_data
      ELSE
         make_untr = .FALSE.
      END IF
      nsymmetries = 1
      IF (sm%symmetry) THEN
         nsymmetries = 2
      END IF
      row_blk_size => array_data(sm%row_blk_size)
      col_blk_size => array_data(sm%col_blk_size)
      target_dist = sm%dist
      row_dist => dbcsr_distribution_row_dist(target_dist)
      col_dist => dbcsr_distribution_col_dist(target_dist)
      mp_obj = dbcsr_distribution_mp(target_dist)
      blacs2mpi => dbcsr_mp_pgrid(mp_obj)
      numproc = dbcsr_mp_numnodes(mp_obj)
      mp_group = dbcsr_mp_group(mp_obj)
      !
      ALLOCATE (send_count(2, 0:numproc - 1))
      ALLOCATE (recv_count(2, 0:numproc - 1))
      ALLOCATE (total_send_count(2, 0:numproc - 1))
      ALLOCATE (total_recv_count(2, 0:numproc - 1))
      ALLOCATE (sdp(0:numproc - 1))
      ALLOCATE (sd_disp(0:numproc - 1))
      ALLOCATE (smp(0:numproc - 1))
      ALLOCATE (sm_disp(0:numproc - 1))
      ALLOCATE (rd_disp(0:numproc - 1))
      ALLOCATE (rm_disp(0:numproc - 1))
      !
      desm%negate_real = sm%negate_real
      desm%negate_imaginary = sm%negate_imaginary
      ! Count initial sizes for sending.
      send_count(:, :) = 0
      CALL dbcsr_iterator_start(iter, sm)
      DO WHILE (dbcsr_iterator_blocks_left(iter))
         CALL dbcsr_iterator_next_block(iter, row, col, blk, &
                                        row_size=row_size, col_size=col_size)
         DO symmetry_i = 1, nsymmetries
            IF (symmetry_i .EQ. 1) THEN
               stored_row = row; stored_col = col
            ELSE
               IF (row .EQ. col) CYCLE
               stored_row = col; stored_col = row
            END IF
            ! Where do we send this block?
            prow = row_dist(stored_row)
            pcol = col_dist(stored_col)
            dst_p = blacs2mpi(prow, pcol)
            nze = row_size*col_size
            send_count(imeta, dst_p) = send_count(imeta, dst_p) + 1
            send_count(idata, dst_p) = send_count(idata, dst_p) + nze
         END DO ! symmetry_i
      END DO ! iter
      CALL dbcsr_iterator_stop(iter)
      !
      CALL mp_alltoall(send_count, recv_count, 2, mp_group)
      !
      ! Allocate data structures needed for data exchange.
      CALL dbcsr_data_init(recv_data)
      CALL dbcsr_data_new(recv_data, dbcsr_get_data_type(sm), &
                          SUM(recv_count(idata, :)))
      ALLOCATE (recv_meta(metalen*SUM(recv_count(imeta, :))))
      CALL dbcsr_data_init(send_data)
      CALL dbcsr_data_new(send_data, dbcsr_get_data_type(sm), &
                          SUM(send_count(idata, :)))
      ALLOCATE (send_meta(metalen*SUM(send_count(imeta, :))))
      !
      ! Fill in the meta data structures and copy the data.
      DO dst_p = 0, numproc - 1
         total_send_count(imeta, dst_p) = send_count(imeta, dst_p)
         total_send_count(idata, dst_p) = send_count(idata, dst_p)
         total_recv_count(imeta, dst_p) = recv_count(imeta, dst_p)
         total_recv_count(idata, dst_p) = recv_count(idata, dst_p)
      END DO
      sd_disp = -1; sm_disp = -1
      rd_disp = -1; rm_disp = -1
      sd_disp(0) = 1; sm_disp(0) = 1
      rd_disp(0) = 1; rm_disp(0) = 1
      DO dst_p = 1, numproc - 1
         sm_disp(dst_p) = sm_disp(dst_p - 1) &
                          + metalen*total_send_count(imeta, dst_p - 1)
         sd_disp(dst_p) = sd_disp(dst_p - 1) &
                          + total_send_count(idata, dst_p - 1)
         rm_disp(dst_p) = rm_disp(dst_p - 1) &
                          + metalen*total_recv_count(imeta, dst_p - 1)
         rd_disp(dst_p) = rd_disp(dst_p - 1) &
                          + total_recv_count(idata, dst_p - 1)
      END DO
      sdp(:) = sd_disp
      smp(:) = sm_disp
      !
      CALL dbcsr_iterator_start(iter, sm)
      DO WHILE (dbcsr_iterator_blocks_left(iter))
         CALL dbcsr_iterator_next_block(iter, row, col, blk, blk_p=blk_p, &
                                        row_size=row_size, col_size=col_size)
         DO symmetry_i = 1, nsymmetries
            IF (symmetry_i .EQ. 1) THEN
               stored_row = row; stored_col = col; tr = .FALSE.
            ELSE
               IF (row .EQ. col) CYCLE
               stored_row = col; stored_col = row; tr = .TRUE.
            END IF
            ! Where do we send this block?
            prow = row_dist(stored_row)
            pcol = col_dist(stored_col)
            dst_p = blacs2mpi(prow, pcol)
            nze = row_size*col_size
            send_meta(smp(dst_p)) = stored_row
            send_meta(smp(dst_p) + 1) = stored_col
            send_meta(smp(dst_p) + 2) = sdp(dst_p) - sd_disp(dst_p) + 1
            IF (make_untr) THEN
               CALL dbcsr_block_partial_copy(dst=send_data, &
                                             dst_rs=row_size, dst_cs=col_size, &
                                             dst_tr=symmetry_i .GT. 1, &
                                             dst_r_lb=1, dst_c_lb=1, dst_offset=sdp(dst_p) - 1, &
                                             nrow=row_size, ncol=col_size, &
                                             src=sm%data_area, &
                                             src_rs=row_size, src_cs=col_size, &
                                             src_tr=blk_p .LT. 0, &
                                             src_r_lb=1, src_c_lb=1, &
                                             src_offset=ABS(blk_p) - 1)
               IF (tr) THEN
                  IF (sm%negate_real) THEN
                     CALL dbcsr_block_real_neg(dst=send_data, row_size=row_size, &
                                               col_size=col_size, lb=sdp(dst_p))
                  END IF
                  IF (sm%negate_imaginary) &
                     CALL dbcsr_block_conjg(dst=send_data, row_size=row_size, &
                                            col_size=col_size, lb=sdp(dst_p))
               END IF
            ELSE
               CALL dbcsr_data_copy(send_data, (/sdp(dst_p)/), (/nze/), &
                                    sm%data_area, (/ABS(blk_p)/), (/nze/))
               IF (tr) &
                  send_meta(smp(dst_p) + 2) = -send_meta(smp(dst_p) + 2)
            END IF
            smp(dst_p) = smp(dst_p) + metalen
            sdp(dst_p) = sdp(dst_p) + nze
         END DO ! symmetry_i
      END DO ! iter
      CALL dbcsr_iterator_stop(iter)
      ! Exchange the data and metadata structures.
      CALL hybrid_alltoall_any(send_data, &
                               total_send_count(idata, :), sd_disp(:) - 1, &
                               recv_data, &
                               total_recv_count(idata, :), rd_disp(:) - 1, mp_obj)
      CALL mp_alltoall(send_meta(:), metalen*total_send_count(imeta, :), sm_disp(:) - 1, &
                       recv_meta(:), metalen*total_recv_count(imeta, :), rm_disp(:) - 1, &
                       mp_group)
      ! Now fill in the data.
      CALL dbcsr_work_create(desm, &
                             SUM(recv_count(imeta, :)), &
                             SUM(recv_count(idata, :)), n=1, &
                             work_mutable=.FALSE.)
      ! Switch data data area of the work matrix with the received data
      ! (avoids copying).
      CALL dbcsr_data_hold(recv_data)
      CALL dbcsr_data_release(desm%wms(1)%data_area)
      desm%wms(1)%data_area = recv_data
      !
      blk_ps = 1
      blks = 1
      ! WRITE(*,*)rm_disp
      ! WRITE(*,*)recv_count
      DO src_p = 0, numproc - 1
         IF (careful_mod) THEN
            IF ((blks - 1)*3 /= rm_disp(src_p) - 1) &
               DBCSR_ABORT("Count mismatch")
         END IF
         blks = (rm_disp(src_p) - 1)/metalen + 1
         DO blk_l = 1, recv_count(imeta, src_p)
            stored_row = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1))
            stored_col = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1) + 1)
            blk_p = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1) + 2)
            desm%wms(1)%row_i(blks) = stored_row
            desm%wms(1)%col_i(blks) = stored_col
            desm%wms(1)%blk_p(blks) = SIGN(ABS(blk_p) + (rd_disp(src_p) - 1), blk_p)
            nze = row_blk_size(ABS(stored_row)) &
                  *col_blk_size(stored_col)
            blk_ps = blk_ps + nze
            blks = blks + 1
         END DO
      END DO
      !
      desm%wms(1)%lastblk = blks - 1
      desm%wms(1)%datasize = blk_ps - 1
      CALL dbcsr_finalize(desm)
      DEALLOCATE (send_count)
      DEALLOCATE (recv_count)
      DEALLOCATE (sdp); DEALLOCATE (sd_disp)
      DEALLOCATE (smp); DEALLOCATE (sm_disp)
      DEALLOCATE (rd_disp)
      DEALLOCATE (rm_disp)
      CALL dbcsr_data_release(recv_data)
      DEALLOCATE (recv_meta)
      CALL dbcsr_data_release(send_data)
      DEALLOCATE (send_meta)
      CALL timestop(handle)
   END SUBROUTINE dbcsr_desymmetrize_deep