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 Types to handle submatrices
      10              : !> \par History
      11              : !>       2013.01 created [Rustam Z Khaliullin]
      12              : !> \author Rustam Z Khaliullin
      13              : ! **************************************************************************************************
      14              : MODULE domain_submatrix_types
      15              :    USE kinds,                           ONLY: dp
      16              :    USE message_passing,                 ONLY: mp_comm_type
      17              : #include "./base/base_uses.f90"
      18              : 
      19              :    IMPLICIT NONE
      20              : 
      21              :    PRIVATE
      22              : 
      23              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'domain_submatrix_types'
      24              : 
      25              :    INTEGER, PARAMETER, PUBLIC           :: select_row_col = 1
      26              :    INTEGER, PARAMETER, PUBLIC           :: select_row = 2
      27              : 
      28              :    PUBLIC :: domain_submatrix_type, domain_map_type
      29              : 
      30              :    ! submatrix storage with the meta-data necessary to convert
      31              :    ! the submatrix into the DBCSR format
      32              :    TYPE domain_submatrix_type
      33              :       INTEGER                                       :: domain = 0
      34              :       REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE    :: mdata
      35              :       INTEGER                                       :: nbrows = 0
      36              :       INTEGER                                       :: nbcols = 0
      37              :       INTEGER                                       :: nrows = 0
      38              :       INTEGER                                       :: ncols = 0
      39              :       INTEGER, DIMENSION(:), ALLOCATABLE            :: dbcsr_row
      40              :       INTEGER, DIMENSION(:), ALLOCATABLE            :: dbcsr_col
      41              :       INTEGER, DIMENSION(:), ALLOCATABLE            :: size_brow
      42              :       INTEGER, DIMENSION(:), ALLOCATABLE            :: size_bcol
      43              :       INTEGER                                       :: nnodes = 0
      44              :       TYPE(mp_comm_type)                            :: group = mp_comm_type()
      45              :    END TYPE domain_submatrix_type
      46              : 
      47              :    TYPE domain_map_type
      48              :       INTEGER, DIMENSION(:), ALLOCATABLE     :: index1
      49              :       INTEGER, DIMENSION(:, :), ALLOCATABLE   :: pairs
      50              :    END TYPE domain_map_type
      51              : 
      52            0 : END MODULE domain_submatrix_types
      53              :