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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2018 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \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
REAL(kind=dp) :: kin
END TYPE mixed_energy_type
! **************************************************************************************************
TYPE mixed_force_type
REAL(KIND=dp), DIMENSION(:, :), POINTER :: forces
END 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
CHARACTER(len=*), PARAMETER :: routineN = 'allocate_mixed_energy', &
routineP = moduleN//':'//routineN
IF (.NOT. ASSOCIATED(mixed_energy)) THEN
ALLOCATE (mixed_energy)
END IF
CALL init_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
CHARACTER(len=*), PARAMETER :: routineN = 'deallocate_mixed_energy', &
routineP = moduleN//':'//routineN
IF (ASSOCIATED(mixed_energy)) THEN
DEALLOCATE (mixed_energy)
END IF
END SUBROUTINE deallocate_mixed_energy
! **************************************************************************************************
!> \brief ...
!> \param mixed_energy ...
! **************************************************************************************************
SUBROUTINE init_mixed_energy(mixed_energy)
TYPE(mixed_energy_type), POINTER :: mixed_energy
CHARACTER(len=*), PARAMETER :: routineN = 'init_mixed_energy', &
routineP = moduleN//':'//routineN
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
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