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              : !> \author fschiff
      10              : !> \date   11.06
      11              : ! **************************************************************************************************
      12              : MODULE mixed_energy_types
      13              : 
      14              :    USE kinds,                           ONLY: dp
      15              : #include "./base/base_uses.f90"
      16              : 
      17              :    IMPLICIT NONE
      18              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_energy_types'
      19              :    PRIVATE
      20              : 
      21              : ! **************************************************************************************************
      22              :    TYPE mixed_energy_type
      23              :       REAL(kind=dp) :: pot = 0.0_dp
      24              :       REAL(kind=dp) :: kin = 0.0_dp
      25              :    END TYPE mixed_energy_type
      26              : 
      27              : ! **************************************************************************************************
      28              :    TYPE mixed_force_type
      29              :       REAL(KIND=dp), DIMENSION(:, :), POINTER         :: forces => NULL()
      30              :    END TYPE mixed_force_type
      31              : 
      32              : ! Public data types
      33              :    PUBLIC :: mixed_energy_type, &
      34              :              mixed_force_type
      35              : 
      36              : ! Public subroutines
      37              :    PUBLIC :: allocate_mixed_energy, &
      38              :              deallocate_mixed_energy
      39              : 
      40              : CONTAINS
      41              : 
      42              : ! **************************************************************************************************
      43              : !> \brief   Allocate and/or initialise a mixed energy data structure.
      44              : !> \param mixed_energy ...
      45              : !> \date    11.06
      46              : !> \author  fschiff
      47              : !> \version 1.0
      48              : ! **************************************************************************************************
      49          130 :    SUBROUTINE allocate_mixed_energy(mixed_energy)
      50              :       TYPE(mixed_energy_type), POINTER                   :: mixed_energy
      51              : 
      52          130 :       IF (.NOT. ASSOCIATED(mixed_energy)) THEN
      53          130 :          ALLOCATE (mixed_energy)
      54              :       END IF
      55          130 :       CALL init_mixed_energy(mixed_energy)
      56          130 :    END SUBROUTINE allocate_mixed_energy
      57              : 
      58              : ! **************************************************************************************************
      59              : !> \brief   Deallocate a mixed energy data structure.
      60              : !> \param mixed_energy ...
      61              : !> \date    11.06
      62              : !> \author  fschiff
      63              : !> \version 1.0
      64              : ! **************************************************************************************************
      65          130 :    SUBROUTINE deallocate_mixed_energy(mixed_energy)
      66              :       TYPE(mixed_energy_type), POINTER                   :: mixed_energy
      67              : 
      68          130 :       IF (ASSOCIATED(mixed_energy)) THEN
      69          130 :          DEALLOCATE (mixed_energy)
      70              :       END IF
      71          130 :    END SUBROUTINE deallocate_mixed_energy
      72              : 
      73              : ! **************************************************************************************************
      74              : !> \brief ...
      75              : !> \param mixed_energy ...
      76              : ! **************************************************************************************************
      77          130 :    SUBROUTINE init_mixed_energy(mixed_energy)
      78              :       TYPE(mixed_energy_type), POINTER                   :: mixed_energy
      79              : 
      80          130 :       IF (ASSOCIATED(mixed_energy)) THEN
      81          130 :          mixed_energy%pot = 0.0_dp
      82              :       ELSE
      83              :          CALL cp_abort(__LOCATION__, &
      84              :                        "The mixed_energy pointer is not associated "// &
      85            0 :                        "and cannot be initialised")
      86              :       END IF
      87          130 :    END SUBROUTINE init_mixed_energy
      88              : 
      89            0 : END MODULE mixed_energy_types