exclusion_types.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                                                      !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief an exclusion type
! **************************************************************************************************
MODULE exclusion_types
 
#include "./base/base_uses.f90"
   IMPLICIT NONE
   PRIVATE
 
! **************************************************************************************************
!> \brief A type used to store lists of exclusions and onfos
!> \par History
!>      12.2010 created [Joost VandeVondele]
! **************************************************************************************************
   TYPE exclusion_type
      INTEGER, POINTER, DIMENSION(:)        :: list_exclude_vdw
      INTEGER, POINTER, DIMENSION(:)        :: list_exclude_ei
      INTEGER, POINTER, DIMENSION(:)        :: list_onfo
   END TYPE
 
   PUBLIC :: exclusion_type, &
             exclusion_release
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'exclusion_types'
 
CONTAINS
 
! **************************************************************************************************
!> \brief Release exclusion type
!> \param exclusions ...
!> \par History
!>      12.2010 created [Teodoro Laino] - teodoro.laino@gmail.com
!> \author teo
! **************************************************************************************************
   SUBROUTINE exclusion_release(exclusions)
      TYPE(exclusion_type), DIMENSION(:), POINTER        :: exclusions
 
      INTEGER                                            :: iatom
 
      IF (ASSOCIATED(exclusions)) THEN
         DO iatom = 1, SIZE(exclusions)
            IF (ASSOCIATED(exclusions(iatom)%list_exclude_vdw, &
                           exclusions(iatom)%list_exclude_ei)) THEN
               DEALLOCATE (exclusions(iatom)%list_exclude_vdw)
            ELSE
               IF (ASSOCIATED(exclusions(iatom)%list_exclude_vdw)) THEN
                  DEALLOCATE (exclusions(iatom)%list_exclude_vdw)
               END IF
               IF (ASSOCIATED(exclusions(iatom)%list_exclude_ei)) THEN
                  DEALLOCATE (exclusions(iatom)%list_exclude_ei)
               END IF
            END IF
            IF (ASSOCIATED(exclusions(iatom)%list_onfo)) THEN
               DEALLOCATE (exclusions(iatom)%list_onfo)
            END IF
         END DO
         DEALLOCATE (exclusions)
      END IF
   END SUBROUTINE exclusion_release
 
END MODULE exclusion_types