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             : !>      If parallel mode is distributed certain combination of
      11             : !>      "in_use" and "in_space" can not be used.
      12             : !>      For performance reasons it would be better to have the loops
      13             : !>      over g-vectros in the gather/scatter routines in new subprograms
      14             : !>      with the actual arrays (also the addressing) in the parameter list
      15             : !> \par History
      16             : !>      JGH (29-Dec-2000) : Changes for parallel use
      17             : !>      JGH (13-Mar-2001) : added timing calls
      18             : !>      JGH (26-Feb-2003) : OpenMP enabled
      19             : !>      JGH (17-Nov-2007) : Removed mass arrays
      20             : !>      JGH (01-Dec-2007) : Removed and renamed routines
      21             : !>      03.2008 [tlaino] : Splitting pw_types into pw_types and pw_methods
      22             : !> \author apsi
      23             : ! **************************************************************************************************
      24             : MODULE pw_types
      25             : 
      26             :    USE cp_log_handling, ONLY: cp_to_string
      27             :    USE kinds, ONLY: dp
      28             :    USE pw_grid_types, ONLY: pw_grid_type
      29             :    USE pw_grids, ONLY: pw_grid_release, &
      30             :                        pw_grid_retain
      31             : #include "../base/base_uses.f90"
      32             : 
      33             :    IMPLICIT NONE
      34             : 
      35             :    #:include 'pw_types.fypp'
      36             : 
      37             :    PRIVATE
      38             :    #:for space in pw_spaces
      39             :       #:for kind in pw_kinds
      40             :          PUBLIC :: pw_${kind}$_${space}$_type, pw_${kind}$_${space}$_p_type
      41             :       #:endfor
      42             :    #:endfor
      43             : 
      44             :    #:for space in pw_spaces
      45             :       #:for kind, type in zip(pw_kinds, pw_types)
      46             : ! **************************************************************************************************
      47             :          TYPE pw_${kind}$_${space}$_type
      48             :             ${type}$, CONTIGUOUS, POINTER :: array => NULL()
      49             :             TYPE(pw_grid_type), POINTER :: pw_grid => NULL()
      50             :          CONTAINS
      51             :             PROCEDURE, PUBLIC, NON_OVERRIDABLE :: create => pw_create_${kind}$_${space}$
      52             :             PROCEDURE, PUBLIC, NON_OVERRIDABLE :: release => pw_release_${kind}$_${space}$
      53             :          END TYPE pw_${kind}$_${space}$_type
      54             : 
      55             : ! **************************************************************************************************
      56             :          TYPE pw_${kind}$_${space}$_p_type
      57             :             TYPE(pw_${kind}$_${space}$_type), POINTER :: pw => NULL()
      58             :          END TYPE pw_${kind}$_${space}$_p_type
      59             :       #:endfor
      60             :    #:endfor
      61             : 
      62             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pw_types'
      63             :    LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .FALSE.
      64             : 
      65             : CONTAINS
      66             :    #:for space in pw_spaces
      67             :       #:for kind, type in zip(pw_kinds, pw_types)
      68             : ! **************************************************************************************************
      69             : !> \brief releases the given pw
      70             : !> \param pw the pw to release
      71             : !> \par History
      72             : !>      04.2003 created [fawzi]
      73             : !> \author fawzi
      74             : !> \note
      75             : !>      see doc/ReferenceCounting.html
      76             : ! **************************************************************************************************
      77    14847541 :          SUBROUTINE pw_release_${kind}$_${space}$ (pw)
      78             :             CLASS(pw_${kind}$_${space}$_type), INTENT(INOUT)                       :: pw
      79             : 
      80    14847541 :             IF (ASSOCIATED(pw%array)) DEALLOCATE (pw%array)
      81    14847541 :             CALL pw_grid_release(pw%pw_grid)
      82    14847541 :          END SUBROUTINE pw_release_${kind}$_${space}$
      83             : 
      84             : ! **************************************************************************************************
      85             : !> \brief allocates and initializes pw_r3d_rs_type
      86             : !> \param pw the type that will bw allocated and initialized
      87             : !> \param pw_grid ...
      88             : !> \param array_ptr pointer with to data
      89             : !> \par History
      90             : !>      11.2003 created [fawzi]
      91             : !> \author fawzi
      92             : ! **************************************************************************************************
      93     7234909 :          SUBROUTINE pw_create_${kind}$_${space}$ (pw, pw_grid, array_ptr)
      94             :             CLASS(pw_${kind}$_${space}$_type), INTENT(INOUT)                         :: pw
      95             :             TYPE(pw_grid_type), INTENT(IN), POINTER            :: pw_grid
      96             :             ${type}$, CONTIGUOUS, INTENT(IN), OPTIONAL, POINTER                   :: array_ptr
      97             : 
      98             :             CHARACTER(len=*), PARAMETER                        :: routineN = 'pw_create_${kind}$'
      99             : 
     100             :             INTEGER                                            :: handle
     101             : 
     102     7234909 :             CALL timeset(routineN, handle)
     103             : 
     104             :             ! Ensure a clean grid to prevent memory leaks
     105     7234909 :             CALL pw%release()
     106             : 
     107     7234909 :             pw%pw_grid => pw_grid
     108     7234909 :             CALL pw_grid_retain(pw%pw_grid)
     109             : 
     110             :             #:if kind[1]=="1"
     111     3787835 :             IF (PRESENT(array_ptr)) THEN
     112     3787715 :             IF (ASSOCIATED(array_ptr)) THEN
     113     3638629 :                CPASSERT(SIZE(array_ptr) == pw%pw_grid%ngpts_cut_local)
     114     3638629 :                pw%array(1:pw%pw_grid%ngpts_cut_local) => array_ptr
     115             :             END IF
     116             :             END IF
     117     4086247 :             IF (.NOT. ASSOCIATED(pw%array)) ALLOCATE (pw%array(pw%pw_grid%ngpts_cut_local))
     118             :             #:elif kind[1]=="3"
     119             :             ASSOCIATE (bounds => pw%pw_grid%bounds_local)
     120     3447074 :                IF (PRESENT(array_ptr)) THEN
     121     3414762 :                   IF (ASSOCIATED(array_ptr)) THEN
     122    12711076 :                      IF (ALL(bounds(1, :) <= bounds(2, :))) THEN
     123    22244383 :                         CPASSERT(ALL(LBOUND(array_ptr) == bounds(1, :)))
     124    22244383 :                         CPASSERT(ALL(UBOUND(array_ptr) == bounds(2, :)))
     125             :                      END IF
     126     3177769 :                      pw%array => array_ptr
     127             :                   END IF
     128             :                END IF
     129     6861836 :                IF (.NOT. ASSOCIATED(pw%array)) THEN
     130             :                   ALLOCATE (pw%array( &
     131             :                             bounds(1, 1):bounds(2, 1), &
     132             :                             bounds(1, 2):bounds(2, 2), &
     133     1346525 :                             bounds(1, 3):bounds(2, 3)))
     134             :                END IF
     135             :             END ASSOCIATE
     136             :             #:endif
     137     7234909 :             CALL timestop(handle)
     138     7234909 :          END SUBROUTINE pw_create_${kind}$_${space}$
     139             :       #:endfor
     140             :    #:endfor
     141             : 
     142           0 : END MODULE pw_types