input_cp2k_rsgrid.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \par History
!>      01.2008 Created
!> \author Joost
! **************************************************************************************************
MODULE input_cp2k_rsgrid
 
   USE input_keyword_types,             ONLY: keyword_create,&
                                              keyword_release,&
                                              keyword_type
   USE input_section_types,             ONLY: section_add_keyword,&
                                              section_create,&
                                              section_type
   USE kinds,                           ONLY: dp
   USE realspace_grid_types,            ONLY: rsgrid_automatic,&
                                              rsgrid_distributed,&
                                              rsgrid_replicated
   USE string_utilities,                ONLY: s2a
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_rsgrid'
 
   PUBLIC :: create_rsgrid_section
 
!***
CONTAINS
 
! **************************************************************************************************
!> \brief ...
!> \param section ...
!> \author Joost
! **************************************************************************************************
   SUBROUTINE create_rsgrid_section(section)
      TYPE(section_type), POINTER                        :: section
 
      TYPE(keyword_type), POINTER                        :: keyword
 
      cpassert(.NOT. ASSOCIATED(section))
      CALL section_create(section, __location__, name="RS_GRID", &
                         description="Set options that influence how the realspace grids are being distributed in parallel runs.", &
                          n_keywords=5, n_subsections=0, repeats=.true.)
 
      NULLIFY (keyword)
      CALL keyword_create(keyword, __location__, name="DISTRIBUTION_TYPE", &
                          description="Parallelization strategy.", &
                          usage="DISTRIBUTION_TYPE DISTRIBUTED", &
                          enum_c_vals=s2a("AUTOMATIC", "DISTRIBUTED", "REPLICATED"), &
                          enum_i_vals=(/rsgrid_automatic, rsgrid_distributed, rsgrid_replicated/), &
                          enum_desc=s2a("Use heuristic rules to decide between distributed and replicated", &
                                        "Force a distributed setup if possible", &
                                        "Force a replicated setup"), &
                          default_i_val=rsgrid_automatic)
      CALL section_add_keyword(section, keyword)
      CALL keyword_release(keyword)
 
      CALL keyword_create(keyword, __location__, name="DISTRIBUTION_LAYOUT", &
                          description="Specifies the number of slices in the x, y and z directions. "// &
                          "-1 specifies that any number of slices is OK. "// &
                          "If a given distribution can not be satisfied, a replicated grid will result. "// &
                          "Also see LOCK_DISTRIBUTION.", &
                          usage="DISTRIBUTION_LAYOUT", &
                          repeats=.false., n_var=3, &
                          default_i_vals=(/-1, -1, -1/))
      CALL section_add_keyword(section, keyword)
      CALL keyword_release(keyword)
 
      CALL keyword_create(keyword, __location__, name="MAX_DISTRIBUTED_LEVEL", &
                          description="If the multigrid-level of a grid is larger than the parameter,"// &
                          " it will not be distributed in the automatic scheme.", &
                          usage="MAX_DISTRIBUTED_LEVEL 1", &
                          default_i_val=2)
      CALL section_add_keyword(section, keyword)
      CALL keyword_release(keyword)
 
      CALL keyword_create(keyword, __location__, name="LOCK_DISTRIBUTION", &
                          description="Expert use only, only basic QS deals correctly with a non-default value. "// &
                          "If the distribution is locked, a grid will have the same distribution as "// &
                          "the next finer multigrid (provided it is distributed). "// &
                          "If unlocked, all grids can be distributed freely.", &
                          usage="LOCK_DISTRIBUTION TRUE", &
                          default_l_val=.true.)
      CALL section_add_keyword(section, keyword)
      CALL keyword_release(keyword)
 
      CALL keyword_create(keyword, __location__, name="MEMORY_FACTOR", &
                          description="A grid will only be distributed if the memory usage for that grid (including halo) "// &
                          "is smaller than a replicated grid by this parameter.", &
                          usage="MEMORY_FACTOR 4.0", &
                          default_r_val=2.0_dp)
      CALL section_add_keyword(section, keyword)
      CALL keyword_release(keyword)
 
      CALL keyword_create(keyword, __location__, name="HALO_REDUCTION_FACTOR", &
                          description="Can be used to reduce the halo of the distributed grid (experimental features).", &
                          usage="HALO_REDUCTION_FACTOR 0.5", &
                          default_r_val=1.0_dp)
      CALL section_add_keyword(section, keyword)
      CALL keyword_release(keyword)
   END SUBROUTINE create_rsgrid_section
 
END MODULE input_cp2k_rsgrid