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 the canonical sampling through velocity rescaling
      10             : !> \author Teodoro Laino - 09.2007 University of Zurich [tlaino]
      11             : ! **************************************************************************************************
      12             : MODULE al_system_types
      13             :    USE bibliography,                    ONLY: Jones2011,&
      14             :                                               cite_reference
      15             :    USE extended_system_types,           ONLY: create_map_info_type,&
      16             :                                               map_info_type,&
      17             :                                               release_map_info_type
      18             :    USE input_section_types,             ONLY: section_vals_type,&
      19             :                                               section_vals_val_get
      20             :    USE kinds,                           ONLY: dp
      21             :    USE simpar_types,                    ONLY: simpar_type
      22             : #include "./base/base_uses.f90"
      23             : 
      24             :    IMPLICIT NONE
      25             : 
      26             :    PRIVATE
      27             :    PUBLIC :: al_system_type, &
      28             :              al_init, &
      29             :              al_dealloc, &
      30             :              al_thermo_create
      31             : 
      32             : ! **************************************************************************************************
      33             :    TYPE al_thermo_type
      34             :       INTEGER                                 :: degrees_of_freedom = 0
      35             :       REAL(KIND=dp)                           :: nkt = 0.0_dp
      36             :       REAL(KIND=dp)                           :: chi = 0.0_dp
      37             :       REAL(KIND=dp)                           :: mass = 0.0_dp
      38             :       REAL(KIND=dp)                           :: region_kin_energy = 0.0_dp
      39             :    END TYPE al_thermo_type
      40             : 
      41             : ! **************************************************************************************************
      42             :    TYPE al_system_type
      43             :       INTEGER                                 :: region = 0, glob_num_al = 0, loc_num_al = 0
      44             :       REAL(KIND=dp)                           :: tau_nh = 0.0_dp, tau_langevin = 0.0_dp, dt_fact = 0.0_dp
      45             :       REAL(KIND=dp)                           :: dt = 0.0_dp
      46             :       TYPE(al_thermo_type), POINTER           :: nvt(:) => NULL()
      47             :       TYPE(map_info_type), POINTER            :: map_info => NULL()
      48             :    END TYPE al_system_type
      49             : 
      50             : ! *** Global parameters ***
      51             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'al_system_types'
      52             : 
      53             : CONTAINS
      54             : 
      55             : ! **************************************************************************************************
      56             : !> \brief Initialize type for Adaptive Langevin (AD_LANGEVIN)
      57             : !> \param al ...
      58             : !> \param simpar ...
      59             : !> \param section ...
      60             : !> \author Noam Bernstein [noamb] 02.2012
      61             : ! **************************************************************************************************
      62           4 :    SUBROUTINE al_init(al, simpar, section)
      63             :       TYPE(al_system_type), POINTER                      :: al
      64             :       TYPE(simpar_type), POINTER                         :: simpar
      65             :       TYPE(section_vals_type), POINTER                   :: section
      66             : 
      67           4 :       NULLIFY (al%nvt)
      68           4 :       NULLIFY (al%map_info)
      69           4 :       al%loc_num_al = 0
      70           4 :       al%glob_num_al = 0
      71           4 :       al%dt_fact = 1.0_dp
      72           4 :       al%dt = simpar%dt
      73           4 :       CALL cite_reference(Jones2011)
      74           4 :       CALL section_vals_val_get(section, "TIMECON_NH", r_val=al%tau_nh)
      75           4 :       CALL section_vals_val_get(section, "TIMECON_LANGEVIN", r_val=al%tau_langevin)
      76           4 :       CALL create_map_info_type(al%map_info)
      77             : 
      78           4 :    END SUBROUTINE al_init
      79             : 
      80             : ! **************************************************************************************************
      81             : !> \brief Initialize NVT type for AD_LANGEVIN thermostat
      82             : !> \param al ...
      83             : !> \author Noam Bernstein [noamb]  02.2012
      84             : ! **************************************************************************************************
      85           4 :    SUBROUTINE al_thermo_create(al)
      86             :       TYPE(al_system_type), POINTER                      :: al
      87             : 
      88             :       INTEGER                                            :: i
      89           4 :       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :)     :: seed
      90             : 
      91           4 :       CPASSERT(ASSOCIATED(al))
      92           4 :       CPASSERT(.NOT. ASSOCIATED(al%nvt))
      93             : 
      94       49605 :       ALLOCATE (al%nvt(al%loc_num_al))
      95       49597 :       DO i = 1, al%loc_num_al
      96       49597 :          al%nvt(i)%chi = 0.0_dp
      97             :       END DO
      98             :       ! Initialize the gaussian stream random number
      99          12 :       ALLOCATE (seed(3, 2, al%glob_num_al))
     100             : 
     101           4 :    END SUBROUTINE al_thermo_create
     102             : 
     103             : ! **************************************************************************************************
     104             : !> \brief Deallocate type for AD_LANGEVIN thermostat
     105             : !> \param al ...
     106             : !> \author Noam Bernstein [noamb] 02.2012
     107             : ! **************************************************************************************************
     108           4 :    SUBROUTINE al_dealloc(al)
     109             :       TYPE(al_system_type), POINTER                      :: al
     110             : 
     111           4 :       IF (ASSOCIATED(al)) THEN
     112           4 :          CALL al_thermo_dealloc(al%nvt)
     113           4 :          CALL release_map_info_type(al%map_info)
     114           4 :          DEALLOCATE (al)
     115             :       END IF
     116             : 
     117           4 :    END SUBROUTINE al_dealloc
     118             : 
     119             : ! **************************************************************************************************
     120             : !> \brief Deallocate NVT type for AD_LANGEVIN thermostat
     121             : !> \param nvt ...
     122             : !> \author Noam Bernstein [noamb] 02.2012
     123             : ! **************************************************************************************************
     124           4 :    SUBROUTINE al_thermo_dealloc(nvt)
     125             :       TYPE(al_thermo_type), DIMENSION(:), POINTER        :: nvt
     126             : 
     127           4 :       IF (ASSOCIATED(nvt)) THEN
     128           4 :          DEALLOCATE (nvt)
     129             :       END IF
     130           4 :    END SUBROUTINE al_thermo_dealloc
     131             : 
     132           0 : END MODULE al_system_types
     133             :