qmmmx_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 Basic container type for QM/MM with force mixing.
!> \author Ole Schuett
! **************************************************************************************************
MODULE qmmmx_types
   USE cp_subsys_types,                 ONLY: cp_subsys_type
   USE kinds,                           ONLY: dp
   USE qmmm_types,                      ONLY: qmmm_env_get,&
                                              qmmm_env_release,&
                                              qmmm_env_type
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmmx_types'
 
   PUBLIC :: qmmmx_env_type, qmmmx_env_get, qmmmx_env_release
 
   TYPE qmmmx_env_type
      TYPE(qmmm_env_type), POINTER                            :: core => null()
      TYPE(qmmm_env_type), POINTER                            :: ext => null()
   END TYPE qmmmx_env_type
 
CONTAINS
 
! **************************************************************************************************
!> \brief ...
!> \param qmmmx_env ...
!> \param subsys ...
!> \param potential_energy ...
!> \param kinetic_energy ...
! **************************************************************************************************
   SUBROUTINE qmmmx_env_get(qmmmx_env, subsys, potential_energy, kinetic_energy)
      TYPE(qmmmx_env_type), INTENT(IN)                   :: qmmmx_env
      TYPE(cp_subsys_type), OPTIONAL, POINTER            :: subsys
      REAL(kind=dp), INTENT(OUT), OPTIONAL               :: potential_energy, kinetic_energy
 
      ! get the underlying energies from primary subsys.  This is the only subsys
      ! for conventional QM/MM, and force-mixing knows to put relevant energy there.
      CALL qmmm_env_get(qmmmx_env%ext, &
                        kinetic_energy=kinetic_energy, &
                        potential_energy=potential_energy, &
                        subsys=subsys)
 
   END SUBROUTINE qmmmx_env_get
 
! **************************************************************************************************
!> \brief releases the given qmmmx_env (see doc/ReferenceCounting.html)
!> \param qmmmx_env the object to release
!> \author Ole Schuett
! **************************************************************************************************
   SUBROUTINE qmmmx_env_release(qmmmx_env)
      TYPE(qmmmx_env_type), INTENT(INOUT)                :: qmmmx_env
 
      CALL qmmm_env_release(qmmmx_env%core)
      DEALLOCATE (qmmmx_env%core)
      CALL qmmm_env_release(qmmmx_env%ext)
      DEALLOCATE (qmmmx_env%ext)
 
   END SUBROUTINE qmmmx_env_release
 
END MODULE qmmmx_types