Line data    Source code

       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2025 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