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.
      10              : !> \author Ole Schuett
      11              : ! **************************************************************************************************
      12              : MODULE qmmm_types
      13              :    USE cp_subsys_types,                 ONLY: cp_subsys_type
      14              :    USE fist_energy_types,               ONLY: fist_energy_type
      15              :    USE fist_environment_types,          ONLY: fist_env_get,&
      16              :                                               fist_env_release,&
      17              :                                               fist_environment_type
      18              :    USE kinds,                           ONLY: dp
      19              :    USE qmmm_types_low,                  ONLY: qmmm_env_qm_release,&
      20              :                                               qmmm_env_qm_type
      21              :    USE qs_energy_types,                 ONLY: qs_energy_type
      22              :    USE qs_environment_types,            ONLY: get_qs_env,&
      23              :                                               qs_env_release,&
      24              :                                               qs_environment_type
      25              : #include "./base/base_uses.f90"
      26              : 
      27              :    IMPLICIT NONE
      28              :    PRIVATE
      29              : 
      30              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmm_types'
      31              : 
      32              :    PUBLIC :: qmmm_env_type, qmmm_env_release, qmmm_env_get
      33              : 
      34              :    TYPE qmmm_env_type
      35              :       TYPE(qs_environment_type), POINTER                      :: qs_env => Null()
      36              :       TYPE(fist_environment_type), POINTER                    :: fist_env => Null()
      37              :       TYPE(qmmm_env_qm_type), POINTER                         :: qm => Null()
      38              :    END TYPE qmmm_env_type
      39              : 
      40              : CONTAINS
      41              : 
      42              : ! **************************************************************************************************
      43              : !> \brief ...
      44              : !> \param qmmm_env ...
      45              : !> \param subsys ...
      46              : !> \param potential_energy ...
      47              : !> \param kinetic_energy ...
      48              : ! **************************************************************************************************
      49        63288 :    SUBROUTINE qmmm_env_get(qmmm_env, subsys, potential_energy, kinetic_energy)
      50              :       TYPE(qmmm_env_type), INTENT(IN)                    :: qmmm_env
      51              :       TYPE(cp_subsys_type), OPTIONAL, POINTER            :: subsys
      52              :       REAL(KIND=dp), INTENT(OUT), OPTIONAL               :: potential_energy, kinetic_energy
      53              : 
      54              :       TYPE(fist_energy_type), POINTER                    :: thermo
      55              :       TYPE(qs_energy_type), POINTER                      :: qs_energy
      56              : 
      57        63288 :       NULLIFY (qs_energy, thermo)
      58              : 
      59        63288 :       IF (PRESENT(kinetic_energy)) THEN
      60            0 :          CALL fist_env_get(qmmm_env%fist_env, thermo=thermo)
      61            0 :          kinetic_energy = thermo%kin
      62              :       END IF
      63        63288 :       IF (PRESENT(subsys)) THEN
      64        52208 :          CALL fist_env_get(qmmm_env%fist_env, subsys=subsys)
      65              :       END IF
      66        63288 :       IF (PRESENT(potential_energy)) THEN
      67              :          ! get the underlying energies from primary subsys.  This is the only subsys
      68              :          ! for conventional QM/MM, and force-mixing knows to put relevant energy there.
      69         7306 :          CALL fist_env_get(qmmm_env%fist_env, thermo=thermo)
      70         7306 :          CALL get_qs_env(qmmm_env%qs_env, energy=qs_energy)
      71         7306 :          potential_energy = thermo%pot + qs_energy%total
      72              :       END IF
      73        63288 :    END SUBROUTINE qmmm_env_get
      74              : 
      75              : ! **************************************************************************************************
      76              : !> \brief releases the given qmmm_env (see doc/ReferenceCounting.html)
      77              : !> \param qmmm_env the object to release
      78              : !> \author Ole Schuett
      79              : ! **************************************************************************************************
      80          394 :    SUBROUTINE qmmm_env_release(qmmm_env)
      81              :       TYPE(qmmm_env_type), INTENT(INOUT)                 :: qmmm_env
      82              : 
      83          394 :       CALL qs_env_release(qmmm_env%qs_env)
      84          394 :       DEALLOCATE (qmmm_env%qs_env)
      85          394 :       CALL qmmm_env_qm_release(qmmm_env%qm)
      86          394 :       DEALLOCATE (qmmm_env%qm)
      87          394 :       CALL fist_env_release(qmmm_env%fist_env)
      88          394 :       DEALLOCATE (qmmm_env%fist_env)
      89              : 
      90          394 :    END SUBROUTINE qmmm_env_release
      91              : 
      92            0 : END MODULE qmmm_types