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 A common interface for passing a callback into the md_run loop.
      10              : !> \par History
      11              : !> \author Ole
      12              : ! **************************************************************************************************
      13              : MODULE mdctrl_types
      14              : 
      15              :    USE kinds,                           ONLY: dp
      16              : #include "./base/base_uses.f90"
      17              : 
      18              :    IMPLICIT NONE
      19              :    PRIVATE
      20              : 
      21              :    TYPE glbopt_mdctrl_data_type
      22              :       INTEGER                                    :: md_bump_counter = -1
      23              :       REAL(KIND=dp), DIMENSION(:), ALLOCATABLE   :: epot_history
      24              :       INTEGER                                    :: output_unit = -1
      25              :       INTEGER                                    :: itimes = -1
      26              :       INTEGER                                    :: bump_steps_upwards = -1
      27              :       INTEGER                                    :: bump_steps_downwards = -1
      28              :       INTEGER                                    :: md_bumps_max = -1
      29              :    END TYPE glbopt_mdctrl_data_type
      30              : 
      31              :    TYPE mdctrl_type
      32              :       TYPE(glbopt_mdctrl_data_type), POINTER                 :: glbopt => Null()
      33              :       !... and possible more in the future
      34              :    END TYPE mdctrl_type
      35              : 
      36              :    PUBLIC :: mdctrl_type, glbopt_mdctrl_data_type
      37              : 
      38              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mdctrl_types'
      39              : 
      40            0 : END MODULE mdctrl_types
      41              :