Line data    Source code

       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  Type for storing MD parameters
      10             : !> \author CJM
      11             : !> \author Teodoro Laino [tlaino] - University of Zurich - 10.2008
      12             : !>         reorganization of the original routines/modules
      13             : ! **************************************************************************************************
      14             : MODULE simpar_types
      15             : 
      16             :    USE kinds,                           ONLY: dp
      17             : #include "./base/base_uses.f90"
      18             : 
      19             :    IMPLICIT NONE
      20             : 
      21             :    PRIVATE
      22             : 
      23             : ! **************************************************************************************************
      24             : !> \brief Simulation parameter type for molecular dynamics
      25             : !> \par History
      26             : !>         created [CJM]
      27             : !> \author Teodoro Laino [tlaino] - University of Zurich - 10.2008
      28             : !>         reorganization of the original routines/modules
      29             : ! **************************************************************************************************
      30             :    TYPE simpar_type
      31             :       INTEGER       :: nsteps = -1
      32             :       INTEGER       :: max_steps = -1
      33             :       REAL(KIND=dp) :: dt = -1.0_dp
      34             :       REAL(KIND=dp) :: dt_fact = -1.0_dp
      35             :       REAL(KIND=dp) :: dr_tol = -1.0_dp
      36             :       REAL(KIND=dp) :: dsc_tol = -1.0_dp
      37             :       REAL(KIND=dp) :: temp_ext = -1.0_dp
      38             :       REAL(KIND=dp) :: temp_baro_ext = -1.0_dp
      39             :       REAL(KIND=dp) :: temp_baro = -1.0_dp
      40             :       REAL(KIND=dp) :: temp_tol = -1.0_dp
      41             :       REAL(KIND=dp) :: temp_baro_tol = -1.0_dp
      42             :       REAL(KIND=dp) :: p_ext = -1.0_dp
      43             :       REAL(KIND=dp) :: cmass = -1.0_dp
      44             :       REAL(KIND=dp) :: cmass_nph = -1.0_dp
      45             :       REAL(KIND=dp) :: v0 = -1.0_dp
      46             :       REAL(KIND=dp) :: e0 = -1.0_dp
      47             :       REAL(KIND=dp) :: v_shock = -1.0_dp
      48             :       REAL(KIND=dp) :: p0 = -1.0_dp
      49             :       REAL(KIND=dp) :: f_annealing = -1.0_dp
      50             :       REAL(KIND=dp) :: f_annealing_cell = -1.0_dp
      51             :       REAL(KIND=dp) :: f_temperature_annealing = -1.0_dp
      52             :       REAL(KIND=dp) :: gamma_nph = -1.0_dp
      53             :       INTEGER        :: ensemble = -1
      54             :       LOGICAL        :: constraint = .FALSE.
      55             :       LOGICAL        :: annealing = .FALSE.
      56             :       LOGICAL        :: annealing_cell = .FALSE.
      57             :       LOGICAL        :: temperature_annealing = .FALSE.
      58             :       LOGICAL        :: dump_lm = .FALSE.
      59             :       LOGICAL        :: angvel_zero = .FALSE.
      60             :       LOGICAL        :: variable_dt = .FALSE.
      61             :       INTEGER        :: nfree = -1, nfree_rot_transl = -1
      62             :       INTEGER        :: info_constraint = -1
      63             :       INTEGER        :: lagrange_multipliers = -1
      64             :       REAL(KIND=dp) :: tau_cell = -1.0_dp
      65             :       ! Constraints Parameters
      66             :       REAL(KIND=dp) :: shake_tol = -1.0_dp, roll_tol = -1.0_dp
      67             :       ! Langevin Parameters
      68             :       REAL(KIND=dp) :: gamma = -1.0_dp
      69             :       REAL(KIND=dp) :: noisy_gamma = -1.0_dp
      70             :       REAL(KIND=dp) :: shadow_gamma = -1.0_dp
      71             :       REAL(KIND=dp) :: var_w = -1.0_dp
      72             :       ! RESPA Parameters
      73             :       LOGICAL        :: multi_time_switch = .FALSE., do_respa = .FALSE.
      74             :       INTEGER        :: n_time_steps = -1
      75             :       ! SHELL parameters
      76             :       REAL(KIND=dp) :: temp_sh_ext = -1.0_dp
      77             :       REAL(KIND=dp) :: temp_sh_tol = -1.0_dp
      78             :       LOGICAL        :: temperature_per_kind = .FALSE.
      79             :       LOGICAL        :: scale_temperature_per_kind = .FALSE.
      80             :       LOGICAL        :: do_thermal_region = .FALSE.
      81             :       ! ADIABATIC parameters
      82             :       REAL(KIND=dp) :: temp_slow = -1.0_dp
      83             :       REAL(KIND=dp) :: temp_fast = -1.0_dp
      84             :       REAL(KIND=dp) :: temp_tol_fast = -1.0_dp, temp_tol_slow = -1.0_dp
      85             :       INTEGER :: n_resp_fast = -1
      86             :       ! Velocity softening Parameters
      87             :       INTEGER        :: soften_nsteps = -1
      88             :       REAL(KIND=dp) :: soften_alpha = -1.0_dp
      89             :       REAL(KIND=dp) :: soften_delta = -1.0_dp
      90             :       ! MD initialisation method
      91             :       INTEGER       :: initialization_method = -1
      92             :    END TYPE simpar_type
      93             : 
      94             :    PUBLIC :: simpar_type, &
      95             :              create_simpar_type, &
      96             :              release_simpar_type
      97             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'simpar_types'
      98             : 
      99             : CONTAINS
     100             : ! **************************************************************************************************
     101             : !> \brief Creates the simulation parameters type
     102             : !> \param simpar ...
     103             : !> \author Teodoro Laino
     104             : ! **************************************************************************************************
     105        1842 :    SUBROUTINE create_simpar_type(simpar)
     106             :       TYPE(simpar_type), POINTER                         :: simpar
     107             : 
     108        1842 :       CPASSERT(.NOT. ASSOCIATED(simpar))
     109        1842 :       ALLOCATE (simpar)
     110        1842 :    END SUBROUTINE create_simpar_type
     111             : 
     112             : ! **************************************************************************************************
     113             : !> \brief Releases the simulation parameters type
     114             : !> \param simpar ...
     115             : !> \author Teodoro Laino
     116             : ! **************************************************************************************************
     117        1842 :    SUBROUTINE release_simpar_type(simpar)
     118             :       TYPE(simpar_type), POINTER                         :: simpar
     119             : 
     120        1842 :       CPASSERT(ASSOCIATED(simpar))
     121        1842 :       DEALLOCATE (simpar)
     122        1842 :    END SUBROUTINE release_simpar_type
     123             : 
     124           0 : END MODULE simpar_types