Line data    Source code

       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief Basic container type for QM/MM with force mixing.
      10             : !> \author Ole Schuett
      11             : ! **************************************************************************************************
      12             : MODULE qmmmx_types
      13             :    USE cp_subsys_types,                 ONLY: cp_subsys_type
      14             :    USE kinds,                           ONLY: dp
      15             :    USE qmmm_types,                      ONLY: qmmm_env_get,&
      16             :                                               qmmm_env_release,&
      17             :                                               qmmm_env_type
      18             : #include "./base/base_uses.f90"
      19             : 
      20             :    IMPLICIT NONE
      21             :    PRIVATE
      22             : 
      23             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmmx_types'
      24             : 
      25             :    PUBLIC :: qmmmx_env_type, qmmmx_env_get, qmmmx_env_release
      26             : 
      27             :    TYPE qmmmx_env_type
      28             :       TYPE(qmmm_env_type), POINTER                            :: core => Null()
      29             :       TYPE(qmmm_env_type), POINTER                            :: ext => Null()
      30             :    END TYPE qmmmx_env_type
      31             : 
      32             : CONTAINS
      33             : 
      34             : ! **************************************************************************************************
      35             : !> \brief ...
      36             : !> \param qmmmx_env ...
      37             : !> \param subsys ...
      38             : !> \param potential_energy ...
      39             : !> \param kinetic_energy ...
      40             : ! **************************************************************************************************
      41        1542 :    SUBROUTINE qmmmx_env_get(qmmmx_env, subsys, potential_energy, kinetic_energy)
      42             :       TYPE(qmmmx_env_type), INTENT(IN)                   :: qmmmx_env
      43             :       TYPE(cp_subsys_type), OPTIONAL, POINTER            :: subsys
      44             :       REAL(KIND=dp), INTENT(OUT), OPTIONAL               :: potential_energy, kinetic_energy
      45             : 
      46             :       ! get the underlying energies from primary subsys.  This is the only subsys
      47             :       ! for conventional QM/MM, and force-mixing knows to put relevant energy there.
      48             :       CALL qmmm_env_get(qmmmx_env%ext, &
      49             :                         kinetic_energy=kinetic_energy, &
      50             :                         potential_energy=potential_energy, &
      51        1542 :                         subsys=subsys)
      52             : 
      53        1542 :    END SUBROUTINE qmmmx_env_get
      54             : 
      55             : ! **************************************************************************************************
      56             : !> \brief releases the given qmmmx_env (see doc/ReferenceCounting.html)
      57             : !> \param qmmmx_env the object to release
      58             : !> \author Ole Schuett
      59             : ! **************************************************************************************************
      60          30 :    SUBROUTINE qmmmx_env_release(qmmmx_env)
      61             :       TYPE(qmmmx_env_type), INTENT(INOUT)                :: qmmmx_env
      62             : 
      63          30 :       CALL qmmm_env_release(qmmmx_env%core)
      64          30 :       DEALLOCATE (qmmmx_env%core)
      65          30 :       CALL qmmm_env_release(qmmmx_env%ext)
      66          30 :       DEALLOCATE (qmmmx_env%ext)
      67             : 
      68          30 :    END SUBROUTINE qmmmx_env_release
      69             : 
      70           0 : END MODULE qmmmx_types