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              : !> \note
      10              : !>      Routine to initialize a real space grid from a given input section
      11              : !> \par History
      12              : !>      01.2014 moved routine from realspace_grid_types into separate file.
      13              : !> \author Ole Schuett
      14              : ! **************************************************************************************************
      15              : MODULE cp_realspace_grid_init
      16              :    USE input_section_types,             ONLY: section_vals_get,&
      17              :                                               section_vals_type,&
      18              :                                               section_vals_val_get
      19              :    USE realspace_grid_types,            ONLY: realspace_grid_input_type,&
      20              :                                               rsgrid_automatic,&
      21              :                                               rsgrid_replicated
      22              : #include "./base/base_uses.f90"
      23              : 
      24              :    IMPLICIT NONE
      25              : 
      26              :    PRIVATE
      27              : 
      28              :    PUBLIC :: init_input_type
      29              : 
      30              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_realspace_grid_init'
      31              : 
      32              : CONTAINS
      33              : 
      34              : ! **************************************************************************************************
      35              : !> \brief parses an input section to assign the proper values to the input type
      36              : !> \param input_settings ...
      37              : !> \param nsmax ...
      38              : !> \param rs_grid_section ...
      39              : !> \param ilevel ...
      40              : !> \param higher_grid_layout the layout of a higher level grid. layouts with
      41              : !>       negative or zero values are ignored
      42              : !> \par History
      43              : !>      01.2008 created [Joost VandeVondele]
      44              : !> \note
      45              : !>      if rs_grid_section is not present we setup for an replicated setup
      46              : ! **************************************************************************************************
      47       129304 :    SUBROUTINE init_input_type(input_settings, nsmax, rs_grid_section, ilevel, higher_grid_layout)
      48              :       TYPE(realspace_grid_input_type), INTENT(OUT)       :: input_settings
      49              :       INTEGER, INTENT(IN)                                :: nsmax
      50              :       TYPE(section_vals_type), OPTIONAL, POINTER         :: rs_grid_section
      51              :       INTEGER, INTENT(IN)                                :: ilevel
      52              :       INTEGER, DIMENSION(3), INTENT(IN)                  :: higher_grid_layout
      53              : 
      54              :       INTEGER                                            :: isection, max_distributed_level, nsection
      55        32326 :       INTEGER, DIMENSION(:), POINTER                     :: tmp
      56              : 
      57        32326 :       IF (PRESENT(rs_grid_section)) THEN
      58        32326 :          input_settings%nsmax = nsmax
      59              :          ! we use the section corresponding to the level, or the largest available one
      60              :          ! i.e. the last section defines all following ones
      61        32326 :          CALL section_vals_get(rs_grid_section, n_repetition=nsection)
      62        32326 :          isection = MAX(1, MIN(ilevel, nsection))
      63              :          CALL section_vals_val_get(rs_grid_section, "DISTRIBUTION_TYPE", &
      64              :                                    i_rep_section=isection, &
      65        32326 :                                    i_val=input_settings%distribution_type)
      66              :          CALL section_vals_val_get(rs_grid_section, "DISTRIBUTION_LAYOUT", &
      67              :                                    i_rep_section=isection, &
      68        32326 :                                    i_vals=tmp)
      69       129304 :          input_settings%distribution_layout = tmp
      70              :          CALL section_vals_val_get(rs_grid_section, "MEMORY_FACTOR", &
      71              :                                    i_rep_section=isection, &
      72        32326 :                                    r_val=input_settings%memory_factor)
      73              :          CALL section_vals_val_get(rs_grid_section, "HALO_REDUCTION_FACTOR", &
      74              :                                    i_rep_section=isection, &
      75        32326 :                                    r_val=input_settings%halo_reduction_factor)
      76              :          CALL section_vals_val_get(rs_grid_section, "LOCK_DISTRIBUTION", &
      77              :                                    i_rep_section=isection, &
      78        32326 :                                    l_val=input_settings%lock_distribution)
      79              :          CALL section_vals_val_get(rs_grid_section, "MAX_DISTRIBUTED_LEVEL", &
      80              :                                    i_rep_section=isection, &
      81        32326 :                                    i_val=max_distributed_level)
      82              : 
      83              :          ! multigrids that are to coarse are not distributed in the automatic scheme
      84        32326 :          IF (input_settings%distribution_type == rsgrid_automatic) THEN
      85        31620 :             IF (ilevel > max_distributed_level) THEN
      86        13078 :                input_settings%distribution_type = rsgrid_replicated
      87              :             END IF
      88              :          END IF
      89              :       END IF
      90        32326 :       IF (input_settings%lock_distribution) THEN
      91        32704 :          IF (ALL(higher_grid_layout > 0)) input_settings%distribution_layout = higher_grid_layout
      92              :       END IF
      93        32326 :    END SUBROUTINE init_input_type
      94              : 
      95              : END MODULE cp_realspace_grid_init