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              : !> \par History
      10              : !>      JGH (11.08.2002) exchange and correlation energy now in exc
      11              : !> \author MK (13.06.2002)
      12              : ! **************************************************************************************************
      13              : MODULE fist_energy_types
      14              : 
      15              :    USE kinds,                           ONLY: dp
      16              : #include "./base/base_uses.f90"
      17              : 
      18              :    IMPLICIT NONE
      19              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_energy_types'
      20              : 
      21              :    PRIVATE
      22              : 
      23              : ! **************************************************************************************************
      24              :    TYPE fist_energy_type
      25              :       REAL(kind=dp) :: kin = 0.0_dp, pot = 0.0_dp, e_gspace = 0.0_dp, e_self = 0.0_dp, &
      26              :                        e_neut = 0.0_dp, e_bonded = 0.0_dp, e_induction = 0.0_dp
      27              :       REAL(kind=dp) :: kin_shell = 0.0_dp, harm_shell = 0.0_dp
      28              :    END TYPE fist_energy_type
      29              : 
      30              : ! *** Public data types ***
      31              : 
      32              :    PUBLIC :: fist_energy_type
      33              : 
      34              : ! *** Public subroutines ***
      35              : 
      36              :    PUBLIC :: allocate_fist_energy, &
      37              :              deallocate_fist_energy
      38              : 
      39              : CONTAINS
      40              : 
      41              : ! **************************************************************************************************
      42              : !> \brief   Allocate and/or initialise a Fist energy data structure.
      43              : !> \param fist_energy ...
      44              : !> \date    13.06.2002
      45              : !> \author  MK
      46              : !> \version 1.0
      47              : ! **************************************************************************************************
      48         2643 :    SUBROUTINE allocate_fist_energy(fist_energy)
      49              :       TYPE(fist_energy_type), POINTER                    :: fist_energy
      50              : 
      51         2643 :       IF (.NOT. ASSOCIATED(fist_energy)) THEN
      52         2643 :          ALLOCATE (fist_energy)
      53              :       END IF
      54              : 
      55         2643 :       CALL init_fist_energy(fist_energy)
      56              : 
      57         2643 :    END SUBROUTINE allocate_fist_energy
      58              : 
      59              : ! **************************************************************************************************
      60              : !> \brief   Deallocate a Fist energy data structure.
      61              : !> \param fist_energy ...
      62              : !> \date    13.06.2002
      63              : !> \author  MK
      64              : !> \version 1.0
      65              : ! **************************************************************************************************
      66         2643 :    SUBROUTINE deallocate_fist_energy(fist_energy)
      67              :       TYPE(fist_energy_type), POINTER                    :: fist_energy
      68              : 
      69         2643 :       IF (ASSOCIATED(fist_energy)) THEN
      70         2643 :          DEALLOCATE (fist_energy)
      71              :       ELSE
      72              :          CALL cp_abort(__LOCATION__, &
      73              :                        "The fist_energy pointer is not associated "// &
      74            0 :                        "and cannot be deallocated.")
      75              :       END IF
      76              : 
      77         2643 :    END SUBROUTINE deallocate_fist_energy
      78              : 
      79              : ! **************************************************************************************************
      80              : !> \brief   Initialise a Fist energy data structure.
      81              : !> \param fist_energy ...
      82              : !> \date    13.06.2002
      83              : !> \author  MK
      84              : !> \version 1.0
      85              : ! **************************************************************************************************
      86         2643 :    SUBROUTINE init_fist_energy(fist_energy)
      87              :       TYPE(fist_energy_type), POINTER                    :: fist_energy
      88              : 
      89         2643 :       IF (ASSOCIATED(fist_energy)) THEN
      90         2643 :          fist_energy%kin = 0.0_dp
      91         2643 :          fist_energy%pot = 0.0_dp
      92         2643 :          fist_energy%e_gspace = 0.0_dp
      93         2643 :          fist_energy%e_self = 0.0_dp
      94         2643 :          fist_energy%e_neut = 0.0_dp
      95         2643 :          fist_energy%e_bonded = 0.0_dp
      96         2643 :          fist_energy%e_induction = 0.0_dp
      97         2643 :          fist_energy%kin_shell = 0.0_dp
      98         2643 :          fist_energy%harm_shell = 0.0_dp
      99              :       ELSE
     100              :          CALL cp_abort(__LOCATION__, &
     101              :                        "The fist_energy pointer is not associated "// &
     102            0 :                        "and cannot be initialised.")
     103              :       END IF
     104              : 
     105         2643 :    END SUBROUTINE init_fist_energy
     106              : 
     107            0 : END MODULE fist_energy_types