(git:0de0cc2)
mdctrl_types.F
Go to the documentation of this file.
1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 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 ! **************************************************************************************************
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
23  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: epot_history
24  INTEGER :: output_unit
25  INTEGER :: itimes
26  INTEGER :: bump_steps_upwards
27  INTEGER :: bump_steps_downwards
28  INTEGER :: md_bumps_max
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 END MODULE mdctrl_types
41 
Defines the basic variable types.
Definition: kinds.F:23
integer, parameter, public dp
Definition: kinds.F:34
A common interface for passing a callback into the md_run loop.
Definition: mdctrl_types.F:13