Line data    Source code

       1             : /*----------------------------------------------------------------------------*/
       2             : /*  CP2K: A general program to perform molecular dynamics simulations         */
       3             : /*  Copyright 2000-2024 CP2K developers group <https://cp2k.org>              */
       4             : /*                                                                            */
       5             : /*  SPDX-License-Identifier: BSD-3-Clause                                     */
       6             : /*----------------------------------------------------------------------------*/
       7             : 
       8             : #ifndef DBM_MATRIX_H
       9             : #define DBM_MATRIX_H
      10             : 
      11             : #include <stdbool.h>
      12             : 
      13             : #include "dbm_distribution.h"
      14             : #include "dbm_shard.h"
      15             : 
      16             : /*******************************************************************************
      17             :  * \brief Internal struct for storing a matrix.
      18             :  * \author Ole Schuett
      19             :  ******************************************************************************/
      20             : typedef struct {
      21             :   dbm_distribution_t *dist;
      22             :   char *name;
      23             :   int nrows;
      24             :   int ncols;
      25             :   int *row_sizes;
      26             :   int *col_sizes;
      27             : 
      28             :   dbm_shard_t *shards;
      29             : } dbm_matrix_t;
      30             : 
      31             : /*******************************************************************************
      32             :  * \brief Internal struct for storing a block iterator.
      33             :  * \author Ole Schuett
      34             :  ******************************************************************************/
      35             : typedef struct {
      36             :   const dbm_matrix_t *matrix;
      37             :   int next_block;
      38             :   int next_shard;
      39             : } dbm_iterator_t;
      40             : 
      41             : /*******************************************************************************
      42             :  * \brief Creates a new matrix.
      43             :  * \author Ole Schuett
      44             :  ******************************************************************************/
      45             : void dbm_create(dbm_matrix_t **matrix_out, dbm_distribution_t *dist,
      46             :                 const char name[], const int nrows, const int ncols,
      47             :                 const int row_sizes[nrows], const int col_sizes[ncols]);
      48             : 
      49             : /*******************************************************************************
      50             :  * \brief Releases a matrix and all its ressources.
      51             :  * \author Ole Schuett
      52             :  ******************************************************************************/
      53             : void dbm_release(dbm_matrix_t *matrix);
      54             : 
      55             : /*******************************************************************************
      56             :  * \brief Copies content of matrix_b into matrix_a.
      57             :  *        Matrices must have the same row/col block sizes and distribution.
      58             :  * \author Ole Schuett
      59             :  ******************************************************************************/
      60             : void dbm_copy(dbm_matrix_t *matrix_a, const dbm_matrix_t *matrix_b);
      61             : 
      62             : /*******************************************************************************
      63             :  * \brief Copies content of matrix_b into matrix_a.
      64             :  *        Matrices may have different distributions.
      65             :  * \author Ole Schuett
      66             :  ******************************************************************************/
      67             : void dbm_redistribute(const dbm_matrix_t *matrix, dbm_matrix_t *redist);
      68             : 
      69             : /*******************************************************************************
      70             :  * \brief Looks up a block from given matrics. This routine is thread-safe.
      71             :  *        If the block is not found then a null pointer is returned.
      72             :  * \author Ole Schuett
      73             :  ******************************************************************************/
      74             : void dbm_get_block_p(dbm_matrix_t *matrix, const int row, const int col,
      75             :                      double **block, int *row_size, int *col_size);
      76             : 
      77             : /*******************************************************************************
      78             :  * \brief Adds a block to given matrix. This routine is thread-safe.
      79             :  *        If block already exist then it gets overwritten (or summed).
      80             :  * \author Ole Schuett
      81             :  ******************************************************************************/
      82             : void dbm_put_block(dbm_matrix_t *matrix, const int row, const int col,
      83             :                    const bool summation, const double *block);
      84             : 
      85             : /*******************************************************************************
      86             :  * \brief Remove all blocks from matrix, but does not release underlying memory.
      87             :  * \author Ole Schuett
      88             :  ******************************************************************************/
      89             : void dbm_clear(dbm_matrix_t *matrix);
      90             : 
      91             : /*******************************************************************************
      92             :  * \brief Removes all blocks from the matrix whose norm is below the threshold.
      93             :  *        Blocks of size zero are always kept.
      94             :  * \author Ole Schuett
      95             :  ******************************************************************************/
      96             : void dbm_filter(dbm_matrix_t *matrix, const double eps);
      97             : 
      98             : /*******************************************************************************
      99             :  * \brief Adds list of blocks efficiently. The blocks will be filled with zeros.
     100             :  *        This routine must always be called within an OpenMP parallel region.
     101             :  * \author Ole Schuett
     102             :  ******************************************************************************/
     103             : void dbm_reserve_blocks(dbm_matrix_t *matrix, const int nblocks,
     104             :                         const int rows[], const int cols[]);
     105             : 
     106             : /*******************************************************************************
     107             :  * \brief Multiplies all entries in the given matrix by the given factor alpha.
     108             :  * \author Ole Schuett
     109             :  ******************************************************************************/
     110             : void dbm_scale(dbm_matrix_t *matrix, const double alpha);
     111             : 
     112             : /*******************************************************************************
     113             :  * \brief Sets all blocks in the given matrix to zero.
     114             :  * \author Ole Schuett
     115             :  ******************************************************************************/
     116             : void dbm_zero(dbm_matrix_t *matrix);
     117             : 
     118             : /*******************************************************************************
     119             :  * \brief Adds matrix_b to matrix_a.
     120             :  * \author Ole Schuett
     121             :  ******************************************************************************/
     122             : void dbm_add(dbm_matrix_t *matrix_a, const dbm_matrix_t *matrix_b);
     123             : 
     124             : /*******************************************************************************
     125             :  * \brief Creates an iterator for the blocks of the given matrix.
     126             :  *        The iteration order is not stable.
     127             :  *        This routine must always be called within an OpenMP parallel region.
     128             :  * \author Ole Schuett
     129             :  ******************************************************************************/
     130             : void dbm_iterator_start(dbm_iterator_t **iter_out, const dbm_matrix_t *matrix);
     131             : 
     132             : /*******************************************************************************
     133             :  * \brief Returns number of blocks the iterator will provide to calling thread.
     134             :  * \author Ole Schuett
     135             :  ******************************************************************************/
     136             : int dbm_iterator_num_blocks(const dbm_iterator_t *iter);
     137             : 
     138             : /*******************************************************************************
     139             :  * \brief Tests whether the given iterator has any block left.
     140             :  * \author Ole Schuett
     141             :  ******************************************************************************/
     142             : bool dbm_iterator_blocks_left(const dbm_iterator_t *iter);
     143             : 
     144             : /*******************************************************************************
     145             :  * \brief Returns the next block from the given iterator.
     146             :  * \author Ole Schuett
     147             :  ******************************************************************************/
     148             : void dbm_iterator_next_block(dbm_iterator_t *iter, int *row, int *col,
     149             :                              double **block, int *row_size, int *col_size);
     150             : 
     151             : /*******************************************************************************
     152             :  * \brief Releases the given iterator.
     153             :  * \author Ole Schuett
     154             :  ******************************************************************************/
     155             : void dbm_iterator_stop(dbm_iterator_t *iter);
     156             : 
     157             : /*******************************************************************************
     158             :  * \brief Computes a checksum of the given matrix.
     159             :  * \author Ole Schuett
     160             :  ******************************************************************************/
     161             : double dbm_checksum(const dbm_matrix_t *matrix);
     162             : 
     163             : /*******************************************************************************
     164             :  * \brief Returns the absolute value of the larges element of the entire matrix.
     165             :  * \author Ole Schuett
     166             :  ******************************************************************************/
     167             : double dbm_maxabs(const dbm_matrix_t *matrix);
     168             : 
     169             : /*******************************************************************************
     170             :  * \brief Returns the name of the matrix of the given matrix.
     171             :  * \author Ole Schuett
     172             :  ******************************************************************************/
     173             : const char *dbm_get_name(const dbm_matrix_t *matrix);
     174             : 
     175             : /*******************************************************************************
     176             :  * \brief Returns the number of local Non-Zero Elements of the given matrix.
     177             :  * \author Ole Schuett
     178             :  ******************************************************************************/
     179             : int dbm_get_nze(const dbm_matrix_t *matrix);
     180             : 
     181             : /*******************************************************************************
     182             :  * \brief Returns the number of local blocks of the given matrix.
     183             :  * \author Ole Schuett
     184             :  ******************************************************************************/
     185             : int dbm_get_num_blocks(const dbm_matrix_t *matrix);
     186             : 
     187             : /*******************************************************************************
     188             :  * \brief Returns the row block sizes of the given matrix.
     189             :  * \author Ole Schuett
     190             :  ******************************************************************************/
     191             : void dbm_get_row_sizes(const dbm_matrix_t *matrix, int *nrows,
     192             :                        const int **row_sizes);
     193             : 
     194             : /*******************************************************************************
     195             :  * \brief Returns the column block sizes of the given matrix.
     196             :  * \author Ole Schuett
     197             :  ******************************************************************************/
     198             : void dbm_get_col_sizes(const dbm_matrix_t *matrix, int *ncols,
     199             :                        const int **col_sizes);
     200             : 
     201             : /*******************************************************************************
     202             :  * \brief Returns the local row block sizes of the given matrix.
     203             :  * \author Ole Schuett
     204             :  ******************************************************************************/
     205             : void dbm_get_local_rows(const dbm_matrix_t *matrix, int *nlocal_rows,
     206             :                         const int **local_rows);
     207             : 
     208             : /*******************************************************************************
     209             :  * \brief Returns the local column block sizes of the given matrix.
     210             :  * \author Ole Schuett
     211             :  ******************************************************************************/
     212             : void dbm_get_local_cols(const dbm_matrix_t *matrix, int *nlocal_cols,
     213             :                         const int **local_cols);
     214             : 
     215             : /*******************************************************************************
     216             :  * \brief Returns the MPI rank on which the given block should be stored.
     217             :  * \author Ole Schuett
     218             :  ******************************************************************************/
     219             : int dbm_get_stored_coordinates(const dbm_matrix_t *matrix, const int row,
     220             :                                const int col);
     221             : 
     222             : /*******************************************************************************
     223             :  * \brief Returns the distribution of the given matrix.
     224             :  * \author Ole Schuett
     225             :  ******************************************************************************/
     226             : const dbm_distribution_t *dbm_get_distribution(const dbm_matrix_t *matrix);
     227             : 
     228             : /*******************************************************************************
     229             :  * \brief Internal routine that returns the number of shards for given matrix.
     230             :  * \author Ole Schuett
     231             :  ******************************************************************************/
     232   113288229 : static inline int dbm_get_num_shards(const dbm_matrix_t *matrix) {
     233    66723868 :   return matrix->dist->rows.nshards * matrix->dist->cols.nshards;
     234             : }
     235             : 
     236             : /*******************************************************************************
     237             :  * \brief Internal routine for getting a block's shard index.
     238             :  * \author Ole Schuett
     239             :  ******************************************************************************/
     240    68629831 : static inline int dbm_get_shard_index(const dbm_matrix_t *matrix, const int row,
     241             :                                       const int col) {
     242    68629831 :   const int shard_row = row % matrix->dist->rows.nshards;
     243    68629831 :   const int shard_col = col % matrix->dist->cols.nshards;
     244    68629831 :   return shard_row * matrix->dist->cols.nshards + shard_col;
     245             : }
     246             : 
     247             : #endif
     248             : 
     249             : // EOF