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             : MODULE qs_oce_types
       9             : 
      10             :    USE block_p_types,                   ONLY: block_p_type
      11             :    USE kinds,                           ONLY: dp
      12             :    USE sap_kind_types,                  ONLY: release_sap_int,&
      13             :                                               sap_int_type
      14             : #include "./base/base_uses.f90"
      15             : 
      16             :    IMPLICIT NONE
      17             : 
      18             :    PRIVATE
      19             : 
      20             : ! *** Global parameters (only in this module)
      21             : 
      22             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_oce_types'
      23             : 
      24             : ! *** Define a oce matrix type ***
      25             : 
      26             : ! **************************************************************************************************
      27             :    TYPE qlist_type
      28             :       TYPE(block_p_type), DIMENSION(:), POINTER :: sac => NULL()
      29             :       REAL(KIND=dp), DIMENSION(:), POINTER      :: r2 => NULL()
      30             :       REAL(KIND=dp), DIMENSION(:, :), POINTER   :: r => NULL()
      31             :       INTEGER                                   :: n = -1
      32             :       INTEGER, DIMENSION(:), POINTER            :: index_list => NULL()
      33             :       INTEGER, DIMENSION(:), POINTER            :: list => NULL()
      34             :    END TYPE qlist_type
      35             : 
      36             : ! **************************************************************************************************
      37             :    TYPE oce_matrix_type
      38             :       TYPE(sap_int_type), DIMENSION(:), POINTER        :: intac => NULL()
      39             :    END TYPE
      40             : 
      41             : ! *** Public data types ***
      42             : 
      43             :    PUBLIC :: oce_matrix_type
      44             : 
      45             : ! *** Public subroutines ***
      46             : 
      47             :    PUBLIC :: allocate_oce_set, &
      48             :              create_oce_set, &
      49             :              deallocate_oce_set
      50             : 
      51             : CONTAINS
      52             : 
      53             : ! **************************************************************************************************
      54             : !> \brief   Allocate and initialize the matrix set of oce coefficients.
      55             : !> \param oce_set ...
      56             : !> \param nkind ...
      57             : !> \version 1.0
      58             : ! **************************************************************************************************
      59        2384 :    SUBROUTINE allocate_oce_set(oce_set, nkind)
      60             :       TYPE(oce_matrix_type), POINTER                     :: oce_set
      61             :       INTEGER, INTENT(IN)                                :: nkind
      62             : 
      63             :       INTEGER                                            :: i
      64             : 
      65       18292 :       ALLOCATE (oce_set%intac(nkind*nkind))
      66       13524 :       DO i = 1, nkind*nkind
      67       11140 :          NULLIFY (oce_set%intac(i)%alist)
      68       11140 :          NULLIFY (oce_set%intac(i)%asort)
      69       13524 :          NULLIFY (oce_set%intac(i)%aindex)
      70             :       END DO
      71             : 
      72        2384 :    END SUBROUTINE allocate_oce_set
      73             : 
      74             : ! **************************************************************************************************
      75             : !> \brief ...
      76             : !> \param oce_set ...
      77             : ! **************************************************************************************************
      78        2384 :    SUBROUTINE create_oce_set(oce_set)
      79             : 
      80             :       TYPE(oce_matrix_type), POINTER                     :: oce_set
      81             : 
      82        2384 :       IF (ASSOCIATED(oce_set)) CALL deallocate_oce_set(oce_set)
      83             : 
      84        2384 :       ALLOCATE (oce_set)
      85             : 
      86             :       NULLIFY (oce_set%intac)
      87             : 
      88        2384 :    END SUBROUTINE create_oce_set
      89             : 
      90             : ! **************************************************************************************************
      91             : !> \brief  Deallocate the matrix set of oce coefficients
      92             : !> \param oce_set ...
      93             : !> \date
      94             : !> \author
      95             : !> \version 1.0
      96             : ! **************************************************************************************************
      97        2384 :    SUBROUTINE deallocate_oce_set(oce_set)
      98             :       TYPE(oce_matrix_type), POINTER                     :: oce_set
      99             : 
     100        2384 :       IF (.NOT. ASSOCIATED(oce_set)) RETURN
     101             : 
     102        2384 :       IF (ASSOCIATED(oce_set%intac)) CALL release_sap_int(oce_set%intac)
     103             : 
     104        2384 :       DEALLOCATE (oce_set)
     105             : 
     106             :    END SUBROUTINE deallocate_oce_set
     107             : 
     108             : ! **************************************************************************************************
     109             : 
     110           0 : END MODULE qs_oce_types