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: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief container for various plainwaves related things
      10             : !> \par History
      11             : !>      10.2002 created [fawzi]
      12             : !> \author Fawzi Mohamed
      13             : ! **************************************************************************************************
      14             : MODULE pw_env_types
      15             :    USE cube_utils,                      ONLY: cube_info_type,&
      16             :                                               destroy_cube_info
      17             :    USE gaussian_gridlevels,             ONLY: destroy_gaussian_gridlevel,&
      18             :                                               gridlevel_info_type
      19             :    USE input_section_types,             ONLY: section_vals_type
      20             :    USE kinds,                           ONLY: dp
      21             :    USE message_passing,                 ONLY: mp_para_env_type
      22             :    USE pw_poisson_types,                ONLY: pw_poisson_type
      23             :    USE pw_pool_types,                   ONLY: pw_pool_p_type,&
      24             :                                               pw_pool_release,&
      25             :                                               pw_pool_type,&
      26             :                                               pw_pools_dealloc
      27             :    USE realspace_grid_types,            ONLY: realspace_grid_desc_p_type,&
      28             :                                               realspace_grid_desc_type,&
      29             :                                               realspace_grid_type,&
      30             :                                               rs_grid_release,&
      31             :                                               rs_grid_release_descriptor
      32             : #include "../base/base_uses.f90"
      33             : 
      34             :    IMPLICIT NONE
      35             :    PRIVATE
      36             : 
      37             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      38             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pw_env_types'
      39             : 
      40             :    PUBLIC :: pw_env_type
      41             :    PUBLIC :: pw_env_retain, pw_env_release, pw_env_get
      42             : 
      43             : !***
      44             : 
      45             : ! **************************************************************************************************
      46             : !> \brief contained for different pw related things
      47             : !> \param pw_pools pools for multigrids
      48             : !> \param rs_descs descriptors for the realspace grids
      49             : !> \param rs_grids the realspace grids
      50             : !> \param xc_pw_pool the pool used for xc calculation on grid (might be the
      51             : !>        same as the finest, or finer still).
      52             : !> \param vdw_pw_pool the pool used for vdw-nl calculation on grid (might be the
      53             : !>        same or a grid with a new cutoff
      54             : !> \param gridlevel_info gaussian gridlevel info
      55             : !> \param cube_info info on cube and max sphere size for multigrids
      56             : !> \param aux_bas which multigrid is the auxiliar basis
      57             : !>
      58             : !>      readonly attributes
      59             : !> \param auxbas_pw_pool a pool that allocates grids in the auxiliary basis
      60             : !> \param auxbas_rs_desc real space grid in the auxiliary basis, be careful
      61             : !>        in parallel nsmax is chosen with multigrid in mind!
      62             : !> \note
      63             : !>      be careful in parallel nsmax for the rs_grids is chosen with
      64             : !>      multigrid in mind! (well not as of this writing but...)
      65             : !> \par History
      66             : !>      10.2002 created [fawzi]
      67             : !>      04.2003 added rs grid pools [fawzi]
      68             : !> \author Fawzi Mohamed
      69             : ! **************************************************************************************************
      70             :    TYPE pw_env_type
      71             :       INTEGER                                     :: ref_count = -1
      72             :       INTEGER                                     :: auxbas_grid = 0
      73             :       TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools => NULL()
      74             :       TYPE(pw_pool_type), POINTER                 :: xc_pw_pool => NULL()
      75             :       TYPE(pw_pool_type), POINTER                 :: vdw_pw_pool => NULL()
      76             :       TYPE(realspace_grid_desc_p_type), &
      77             :          DIMENSION(:), POINTER                    :: rs_descs => NULL()
      78             :       TYPE(realspace_grid_type), &
      79             :          DIMENSION(:), POINTER                    :: rs_grids => NULL()
      80             :       TYPE(gridlevel_info_type), POINTER          :: gridlevel_info => NULL()
      81             :       TYPE(cube_info_type), DIMENSION(:), POINTER :: cube_info => NULL()
      82             :       TYPE(pw_poisson_type), POINTER              :: poisson_env => NULL()
      83             :       TYPE(section_vals_type), POINTER            :: interp_section => NULL()
      84             :       ! store current cell, used to rebuild lazily.
      85             :       REAL(KIND=dp), DIMENSION(3, 3)          :: cell_hmat = -1.0_dp
      86             :    END TYPE pw_env_type
      87             : 
      88             : CONTAINS
      89             : 
      90             : ! **************************************************************************************************
      91             : !> \brief returns the various attributes of the pw env
      92             : !> \param pw_env the einvironment you want info about
      93             : !> \param pw_pools ...
      94             : !> \param cube_info ...
      95             : !> \param gridlevel_info ...
      96             : !> \param auxbas_pw_pool ...
      97             : !> \param auxbas_grid ...
      98             : !> \param auxbas_rs_desc ...
      99             : !> \param auxbas_rs_grid ...
     100             : !> \param rs_descs ...
     101             : !> \param rs_grids ...
     102             : !> \param xc_pw_pool ...
     103             : !> \param vdw_pw_pool ...
     104             : !> \param poisson_env ...
     105             : !> \param interp_section ...
     106             : !> \par History
     107             : !>      10.2002 created [fawzi]
     108             : !> \author Fawzi Mohamed
     109             : ! **************************************************************************************************
     110     1425264 :    SUBROUTINE pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, &
     111             :                          auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, &
     112             :                          xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
     113             :       TYPE(pw_env_type), INTENT(IN)                      :: pw_env
     114             :       TYPE(pw_pool_p_type), DIMENSION(:), OPTIONAL, &
     115             :          POINTER                                         :: pw_pools
     116             :       TYPE(cube_info_type), DIMENSION(:), OPTIONAL, &
     117             :          POINTER                                         :: cube_info
     118             :       TYPE(gridlevel_info_type), OPTIONAL, POINTER       :: gridlevel_info
     119             :       TYPE(pw_pool_type), OPTIONAL, POINTER              :: auxbas_pw_pool
     120             :       INTEGER, INTENT(out), OPTIONAL                     :: auxbas_grid
     121             :       TYPE(realspace_grid_desc_type), OPTIONAL, POINTER  :: auxbas_rs_desc
     122             :       TYPE(realspace_grid_type), OPTIONAL, POINTER       :: auxbas_rs_grid
     123             :       TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
     124             :          OPTIONAL, POINTER                               :: rs_descs
     125             :       TYPE(realspace_grid_type), DIMENSION(:), &
     126             :          OPTIONAL, POINTER                               :: rs_grids
     127             :       TYPE(pw_pool_type), OPTIONAL, POINTER              :: xc_pw_pool, vdw_pw_pool
     128             :       TYPE(pw_poisson_type), OPTIONAL, POINTER           :: poisson_env
     129             :       TYPE(section_vals_type), OPTIONAL, POINTER         :: interp_section
     130             : 
     131     1425264 :       CPASSERT(pw_env%ref_count > 0)
     132     1425264 :       IF (PRESENT(pw_pools)) pw_pools => pw_env%pw_pools
     133     1425264 :       IF (PRESENT(rs_descs)) rs_descs => pw_env%rs_descs
     134     1425264 :       IF (PRESENT(rs_grids)) rs_grids => pw_env%rs_grids
     135     1425264 :       IF (PRESENT(cube_info)) cube_info => pw_env%cube_info
     136     1425264 :       IF (PRESENT(gridlevel_info)) gridlevel_info => pw_env%gridlevel_info
     137     1425264 :       IF (PRESENT(auxbas_pw_pool)) THEN
     138      470166 :          auxbas_pw_pool => pw_env%pw_pools(pw_env%auxbas_grid)%pool
     139             :       END IF
     140     1425264 :       IF (PRESENT(auxbas_rs_desc)) THEN
     141       10676 :          auxbas_rs_desc => pw_env%rs_descs(pw_env%auxbas_grid)%rs_desc
     142             :       END IF
     143     1425264 :       IF (PRESENT(auxbas_rs_grid)) THEN
     144       26575 :          auxbas_rs_grid => pw_env%rs_grids(pw_env%auxbas_grid)
     145             :       END IF
     146     1425264 :       IF (PRESENT(auxbas_grid)) auxbas_grid = pw_env%auxbas_grid
     147     1425264 :       IF (PRESENT(xc_pw_pool)) xc_pw_pool => pw_env%xc_pw_pool
     148     1425264 :       IF (PRESENT(vdw_pw_pool)) vdw_pw_pool => pw_env%vdw_pw_pool
     149     1425264 :       IF (PRESENT(poisson_env)) poisson_env => pw_env%poisson_env
     150     1425264 :       IF (PRESENT(interp_section)) interp_section => pw_env%interp_section
     151     1425264 :    END SUBROUTINE pw_env_get
     152             : 
     153             : ! **************************************************************************************************
     154             : !> \brief retains the pw_env (see doc/ReferenceCounting.html)
     155             : !> \param pw_env the pw_env to retain
     156             : !> \par History
     157             : !>      10.2002 created [fawzi]
     158             : !> \author Fawzi Mohamed
     159             : ! **************************************************************************************************
     160        7482 :    SUBROUTINE pw_env_retain(pw_env)
     161             :       TYPE(pw_env_type), INTENT(INOUT)                   :: pw_env
     162             : 
     163        7482 :       CPASSERT(pw_env%ref_count > 0)
     164        7482 :       pw_env%ref_count = pw_env%ref_count + 1
     165        7482 :    END SUBROUTINE pw_env_retain
     166             : 
     167             : ! **************************************************************************************************
     168             : !> \brief releases the given pw_env (see doc/ReferenceCounting.html)
     169             : !> \param pw_env the pw_env to release
     170             : !> \param para_env ...
     171             : !> \par History
     172             : !>      10.2002 created [fawzi]
     173             : !> \author Fawzi Mohamed
     174             : ! **************************************************************************************************
     175       22233 :    SUBROUTINE pw_env_release(pw_env, para_env)
     176             :       TYPE(pw_env_type), POINTER                         :: pw_env
     177             :       TYPE(mp_para_env_type), INTENT(IN), OPTIONAL       :: para_env
     178             : 
     179             :       INTEGER                                            :: i, igrid_level
     180             : 
     181       22233 :       IF (ASSOCIATED(pw_env)) THEN
     182       15114 :          CPASSERT(pw_env%ref_count > 0)
     183       15114 :          pw_env%ref_count = pw_env%ref_count - 1
     184       15114 :          IF (pw_env%ref_count < 1) THEN
     185        7632 :             IF (ASSOCIATED(pw_env%poisson_env)) THEN
     186        7610 :                CALL pw_env%poisson_env%release()
     187        7610 :                DEALLOCATE (pw_env%poisson_env)
     188             :             END IF
     189        7632 :             CALL pw_pools_dealloc(pw_env%pw_pools)
     190        7632 :             IF (ASSOCIATED(pw_env%gridlevel_info)) THEN
     191        7632 :                CALL destroy_gaussian_gridlevel(pw_env%gridlevel_info, para_env)
     192        7632 :                DEALLOCATE (pw_env%gridlevel_info)
     193             :             END IF
     194        7632 :             IF (ASSOCIATED(pw_env%cube_info)) THEN
     195       33604 :                DO igrid_level = 1, SIZE(pw_env%cube_info)
     196       33604 :                   CALL destroy_cube_info(pw_env%cube_info(igrid_level))
     197             :                END DO
     198        7632 :                DEALLOCATE (pw_env%cube_info)
     199             :             END IF
     200        7632 :             CALL pw_pool_release(pw_env%xc_pw_pool)
     201        7632 :             CALL pw_pool_release(pw_env%vdw_pw_pool)
     202        7632 :             IF (ASSOCIATED(pw_env%rs_descs)) THEN
     203       33604 :                DO i = 1, SIZE(pw_env%rs_descs)
     204       33604 :                   CALL rs_grid_release_descriptor(pw_env%rs_descs(i)%rs_desc)
     205             :                END DO
     206        7632 :                DEALLOCATE (pw_env%rs_descs)
     207             :             END IF
     208        7632 :             IF (ASSOCIATED(pw_env%rs_grids)) THEN
     209       33604 :                DO i = 1, SIZE(pw_env%rs_grids)
     210       33604 :                   CALL rs_grid_release(pw_env%rs_grids(i))
     211             :                END DO
     212        7632 :                DEALLOCATE (pw_env%rs_grids)
     213             :             END IF
     214        7632 :             DEALLOCATE (pw_env)
     215             :          END IF
     216             :       END IF
     217       22233 :       NULLIFY (pw_env)
     218       22233 :    END SUBROUTINE pw_env_release
     219             : 
     220           0 : END MODULE pw_env_types