mixed_energy_types.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \author fschiff
!> \date   11.06
! **************************************************************************************************
MODULE mixed_energy_types
 
   USE kinds,                           ONLY: dp
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_energy_types'
   PRIVATE
 
! **************************************************************************************************
   TYPE mixed_energy_type
      REAL(kind=dp) :: pot = 0.0_dp
      REAL(kind=dp) :: kin = 0.0_dp
   END TYPE mixed_energy_type
   TYPE mixed_energy_type …
 
! **************************************************************************************************
   TYPE mixed_force_type
      REAL(kind=dp), DIMENSION(:, :), POINTER         :: forces => null()
   END TYPE mixed_force_type
   TYPE mixed_force_type …
 
! Public data types
   PUBLIC :: mixed_energy_type, &
             mixed_force_type
 
! Public subroutines
   PUBLIC :: allocate_mixed_energy, &
             deallocate_mixed_energy
 
CONTAINS
 
! **************************************************************************************************
!> \brief   Allocate and/or initialise a mixed energy data structure.
!> \param mixed_energy ...
!> \date    11.06
!> \author  fschiff
!> \version 1.0
! **************************************************************************************************
   SUBROUTINE allocate_mixed_energy(mixed_energy)
      TYPE(mixed_energy_type), POINTER                   :: mixed_energy
 
      IF (.NOT. ASSOCIATED(mixed_energy)) THEN
         ALLOCATE (mixed_energy)
      END IF
      CALL init_mixed_energy(mixed_energy)
   SUBROUTINE allocate_mixed_energy(mixed_energy) …
   END SUBROUTINE allocate_mixed_energy
 
! **************************************************************************************************
!> \brief   Deallocate a mixed energy data structure.
!> \param mixed_energy ...
!> \date    11.06
!> \author  fschiff
!> \version 1.0
! **************************************************************************************************
   SUBROUTINE deallocate_mixed_energy(mixed_energy)
      TYPE(mixed_energy_type), POINTER                   :: mixed_energy
 
      IF (ASSOCIATED(mixed_energy)) THEN
         DEALLOCATE (mixed_energy)
      END IF
   SUBROUTINE deallocate_mixed_energy(mixed_energy) …
   END SUBROUTINE deallocate_mixed_energy
 
! **************************************************************************************************
!> \brief ...
!> \param mixed_energy ...
! **************************************************************************************************
   SUBROUTINE init_mixed_energy(mixed_energy)
      TYPE(mixed_energy_type), POINTER                   :: mixed_energy
 
      IF (ASSOCIATED(mixed_energy)) THEN
         mixed_energy%pot = 0.0_dp
      ELSE
         CALL cp_abort(__location__, &
                       "The mixed_energy pointer is not associated "// &
                       "and cannot be initialised")
      END IF
   END SUBROUTINE init_mixed_energy
 
END MODULE mixed_energy_types