fist_energy_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                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \par History
!>      JGH (11.08.2002) exchange and correlation energy now in exc
!> \author MK (13.06.2002)
! **************************************************************************************************
MODULE fist_energy_types
 
   USE kinds,                           ONLY: dp
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_energy_types'
 
   PRIVATE
 
! **************************************************************************************************
   TYPE fist_energy_type
      REAL(kind=dp) :: kin, pot, e_gspace, e_self, e_neut, e_bonded, e_induction
      REAL(kind=dp) :: kin_shell, harm_shell
   END TYPE fist_energy_type
 
! *** Public data types ***
 
   PUBLIC :: fist_energy_type
 
! *** Public subroutines ***
 
   PUBLIC :: allocate_fist_energy, &
             deallocate_fist_energy
 
CONTAINS
 
! **************************************************************************************************
!> \brief   Allocate and/or initialise a Fist energy data structure.
!> \param fist_energy ...
!> \date    13.06.2002
!> \author  MK
!> \version 1.0
! **************************************************************************************************
   SUBROUTINE allocate_fist_energy(fist_energy)
      TYPE(fist_energy_type), POINTER                    :: fist_energy
 
      IF (.NOT. ASSOCIATED(fist_energy)) THEN
         ALLOCATE (fist_energy)
      END IF
 
      CALL init_fist_energy(fist_energy)
 
   END SUBROUTINE allocate_fist_energy
 
! **************************************************************************************************
!> \brief   Deallocate a Fist energy data structure.
!> \param fist_energy ...
!> \date    13.06.2002
!> \author  MK
!> \version 1.0
! **************************************************************************************************
   SUBROUTINE deallocate_fist_energy(fist_energy)
      TYPE(fist_energy_type), POINTER                    :: fist_energy
 
      IF (ASSOCIATED(fist_energy)) THEN
         DEALLOCATE (fist_energy)
      ELSE
         CALL cp_abort(__location__, &
                       "The fist_energy pointer is not associated "// &
                       "and cannot be deallocated.")
      END IF
 
   END SUBROUTINE deallocate_fist_energy
 
! **************************************************************************************************
!> \brief   Initialise a Fist energy data structure.
!> \param fist_energy ...
!> \date    13.06.2002
!> \author  MK
!> \version 1.0
! **************************************************************************************************
   SUBROUTINE init_fist_energy(fist_energy)
      TYPE(fist_energy_type), POINTER                    :: fist_energy
 
      IF (ASSOCIATED(fist_energy)) THEN
         fist_energy%kin = 0.0_dp
         fist_energy%pot = 0.0_dp
         fist_energy%e_gspace = 0.0_dp
         fist_energy%e_self = 0.0_dp
         fist_energy%e_neut = 0.0_dp
         fist_energy%e_bonded = 0.0_dp
         fist_energy%e_induction = 0.0_dp
         fist_energy%kin_shell = 0.0_dp
         fist_energy%harm_shell = 0.0_dp
      ELSE
         CALL cp_abort(__location__, &
                       "The fist_energy pointer is not associated "// &
                       "and cannot be initialised.")
      END IF
 
   END SUBROUTINE init_fist_energy
 
END MODULE fist_energy_types