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 defines types for metadynamics calculation
      10             : !> \par History
      11             : !>      01.2005 created [fawzi and ale]
      12             : ! **************************************************************************************************
      13             : MODULE metadynamics_types
      14             :    USE input_section_types,             ONLY: section_vals_type,&
      15             :                                               section_vals_val_get
      16             :    USE kinds,                           ONLY: default_path_length,&
      17             :                                               dp
      18             :    USE message_passing,                 ONLY: mp_para_env_release,&
      19             :                                               mp_para_env_type
      20             :    USE parallel_rng_types,              ONLY: rng_stream_type
      21             : #include "./base/base_uses.f90"
      22             : 
      23             :    IMPLICIT NONE
      24             : 
      25             :    PRIVATE
      26             : 
      27             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'metadynamics_types'
      28             : 
      29             :    PUBLIC :: metadyn_create, &
      30             :              hills_env_type, &
      31             :              meta_env_type, &
      32             :              set_meta_env, &
      33             :              meta_env_release, &
      34             :              metavar_type, &
      35             :              multiple_walkers_type
      36             : 
      37             : ! **************************************************************************************************
      38             : !> \brief defines types for HILLS
      39             : ! **************************************************************************************************
      40             :    TYPE hills_env_type
      41             :       LOGICAL                                   :: restart = .FALSE., slow_growth = .FALSE., wtcontrol = .FALSE.
      42             :       !RG Adaptive hills
      43             :       REAL(KIND=dp)                             :: ww = 0.0_dp, min_disp = 0.0_dp, energy = 0.0_dp
      44             :       INTEGER                                   :: n_hills = -1, nt_hills = -1, min_nt_hills = -1
      45             :       INTEGER                                   :: old_hill_number = -1, old_hill_step = -1
      46             :       !RG Adaptive hills
      47             :       REAL(KIND=dp), DIMENSION(:, :), POINTER    :: ss_history => NULL()
      48             :       REAL(KIND=dp), DIMENSION(:, :), POINTER    :: delta_s_history => NULL()
      49             :       REAL(KIND=dp), DIMENSION(:), POINTER    :: ww_history => NULL()
      50             :       REAL(KIND=dp), DIMENSION(:), POINTER    :: invdt_history => NULL()
      51             :       !Hills tail damping
      52             :       REAL(KIND=dp)                             :: tail_cutoff = 0.0_dp
      53             :       INTEGER                                   :: p_exp = -1, q_exp = -1
      54             :    END TYPE hills_env_type
      55             : 
      56             : ! **************************************************************************************************
      57             : !> \brief defines types for WALLS
      58             : ! **************************************************************************************************
      59             :    TYPE wall_type
      60             :       INTEGER                                   :: id_type = -1, id_direction = -1
      61             :       REAL(KIND=dp)                             :: pos = 0.0_dp, pos0 = 0.0_dp
      62             :       REAL(KIND=dp)                             :: k_quadratic = 0.0_dp, k_quartic = 0.0_dp, &
      63             :                                                    ww_gauss = 0.0_dp, sigma_gauss = 0.0_dp
      64             :    END TYPE wall_type
      65             : 
      66             : ! **************************************************************************************************
      67             : !> \brief defines types for COLVAR used in the metadynamics
      68             : ! **************************************************************************************************
      69             :    TYPE metavar_type
      70             :       INTEGER                                   :: icolvar = -1
      71             :       LOGICAL                                   :: do_wall = .FALSE., periodic = .FALSE.
      72             :       REAL(KIND=dp)                             :: mass = 0.0_dp, lambda = 0.0_dp, vvp = 0.0_dp
      73             :       REAL(KIND=dp)                             :: gamma = 0.0_dp
      74             :       REAL(KIND=dp)                             :: epot_s = 0.0_dp, delta_s = 0.0_dp, epot_walls = 0.0_dp
      75             :       REAL(KIND=dp)                             :: ss = 0.0_dp, ss0 = 0.0_dp, ff_s = 0.0_dp, ff_hills = 0.0_dp, ff_walls = 0.0_dp
      76             :       TYPE(wall_type), DIMENSION(:), POINTER    :: walls => NULL()
      77             :    END TYPE metavar_type
      78             : 
      79             : ! **************************************************************************************************
      80             : !> \brief defines types for multiple walkers run
      81             : ! **************************************************************************************************
      82             :    TYPE multiple_walkers_type
      83             :       INTEGER                                   :: n_hills_local = -1
      84             :       INTEGER                                   :: walker_id = -1
      85             :       INTEGER                                   :: walkers_tot_nr = -1
      86             :       INTEGER                                   :: walkers_freq_comm = -1
      87             :       INTEGER, DIMENSION(:), POINTER            :: walkers_status => NULL()
      88             :       CHARACTER(LEN=default_path_length), &
      89             :          DIMENSION(:), POINTER                :: walkers_file_name => NULL()
      90             :    END TYPE multiple_walkers_type
      91             : 
      92             : ! **************************************************************************************************
      93             : !> \brief defines meta_env type
      94             : ! **************************************************************************************************
      95             :    TYPE meta_env_type
      96             :       LOGICAL                                   :: do_hills = .FALSE., do_multiple_walkers = .FALSE.
      97             :       LOGICAL                                   :: extended_lagrange = .FALSE.
      98             :       LOGICAL                                   :: well_tempered = .FALSE.
      99             :       LOGICAL                                   :: langevin = .FALSE.
     100             :       LOGICAL                                   :: use_plumed = .FALSE.
     101             :       CHARACTER(LEN=default_path_length)        :: plumed_input_file = ""
     102             :       INTEGER                                   :: n_colvar = -1
     103             :       REAL(KIND=dp)                             :: ekin_s = 0.0_dp, epot_s = 0.0_dp, dt = 0.0_dp, &
     104             :                                                    avg_temp = 0.0_dp, epot_walls = 0.0_dp
     105             :       LOGICAL                                   :: tempcontrol = .FALSE., restart = .FALSE.
     106             :       REAL(KIND=dp)                             :: temp_wanted = 0.0_dp, toll_temp = 0.0_dp
     107             :       REAL(KIND=dp)                             :: delta_t = 0.0_dp, invdt = 0.0_dp, &
     108             :                                                    wtgamma = 0.0_dp, wttemperature = 0.0_dp
     109             :       INTEGER                                   :: n_steps = -1
     110             :       ! time pointer should never be allocated itself.. that's a quite bad
     111             :       ! choice derived from the md_env.. So whenever the meta_env type is
     112             :       ! used the pointer time should be pointer to the high level time counter
     113             :       REAL(KIND=dp), POINTER                    :: time => NULL()
     114             :       TYPE(hills_env_type), POINTER             :: hills_env => NULL()
     115             :       TYPE(metavar_type), POINTER, DIMENSION(:) :: metavar => NULL()
     116             :       TYPE(multiple_walkers_type), POINTER      :: multiple_walkers => NULL()
     117             :       TYPE(mp_para_env_type), POINTER           :: para_env => NULL()
     118             :       TYPE(section_vals_type), POINTER          :: metadyn_section => NULL()
     119             :       TYPE(rng_stream_type), DIMENSION(:), &
     120             :          ALLOCATABLE :: rng
     121             :       INTEGER                                   :: TAMCSteps = -1
     122             :       REAL(kind=dp)                             :: zdt = 0.0_dp
     123             :    END TYPE meta_env_type
     124             : 
     125             : CONTAINS
     126             : 
     127             : ! **************************************************************************************************
     128             : !> \brief allocates a metadynamic environment (performs only minimal
     129             : !>      initialization)
     130             : !> \param meta_env the meta env_ that will be allocated
     131             : !> \param n_colvar number of collectiva variables
     132             : !> \param dt ...
     133             : !> \param para_env ...
     134             : !> \param metadyn_section ...
     135             : !> \par History
     136             : !>      04.2004 created
     137             : !>      02.2006 Reorganized the structure of the restart for Metadynamics (teo)
     138             : !>              cleaned the metadynamic type
     139             : !> \author - alessandro laio and fawzi mohamed
     140             : !>         - Teodoro Laino [tlaino] - University of Zurich. 11.2007
     141             : !>         - Teodoro Laino [tlaino] - University of Zurich. 10.2008
     142             : !>           Major rewriting and addition of multiple walkers
     143             : ! **************************************************************************************************
     144         150 :    SUBROUTINE metadyn_create(meta_env, n_colvar, dt, para_env, metadyn_section)
     145             :       TYPE(meta_env_type), INTENT(OUT)                   :: meta_env
     146             :       INTEGER, INTENT(in)                                :: n_colvar
     147             :       REAL(dp), INTENT(in)                               :: dt
     148             :       TYPE(mp_para_env_type), POINTER                    :: para_env
     149             :       TYPE(section_vals_type), POINTER                   :: metadyn_section
     150             : 
     151             :       INTEGER                                            :: i
     152             :       LOGICAL                                            :: do_langevin
     153             : 
     154             :       NULLIFY (meta_env%multiple_walkers, &
     155             :                meta_env%metadyn_section, &
     156             :                meta_env%time, &
     157             :                meta_env%hills_env)
     158             : 
     159             :       meta_env%use_plumed = .FALSE.
     160         150 :       meta_env%plumed_input_file = ""
     161         150 :       meta_env%metadyn_section => metadyn_section
     162         150 :       meta_env%restart = .TRUE.
     163         150 :       meta_env%n_colvar = n_colvar
     164         150 :       meta_env%para_env => para_env
     165         150 :       CALL para_env%retain()
     166             : 
     167         150 :       meta_env%ekin_s = 0.0_dp
     168         150 :       meta_env%epot_s = 0.0_dp
     169         150 :       meta_env%epot_walls = 0.0_dp
     170         150 :       meta_env%n_steps = 0
     171         150 :       meta_env%dt = dt
     172         150 :       meta_env%tempcontrol = .FALSE.
     173             : 
     174             :       ! Hills_env
     175         150 :       ALLOCATE (meta_env%hills_env)
     176         298 :       ALLOCATE (meta_env%hills_env%ss_history(n_colvar, 0))
     177         298 :       ALLOCATE (meta_env%hills_env%delta_s_history(n_colvar, 0))
     178         150 :       ALLOCATE (meta_env%hills_env%ww_history(0))
     179         150 :       ALLOCATE (meta_env%hills_env%invdt_history(0))
     180         150 :       meta_env%hills_env%n_hills = 0
     181             :       meta_env%hills_env%energy = 0.0_dp
     182         150 :       meta_env%hills_env%restart = .TRUE.
     183             : 
     184             :       ! Colvar
     185         638 :       ALLOCATE (meta_env%metavar(n_colvar))
     186         340 :       DO i = 1, n_colvar
     187         190 :          NULLIFY (meta_env%metavar(i)%walls)
     188         190 :          meta_env%metavar(i)%mass = -HUGE(0.0_dp)
     189         190 :          meta_env%metavar(i)%lambda = -HUGE(0.0_dp)
     190         190 :          meta_env%metavar(i)%gamma = 0.0_dp
     191         190 :          meta_env%metavar(i)%ss = 0.0_dp
     192         190 :          meta_env%metavar(i)%ss0 = 0.0_dp
     193         190 :          meta_env%metavar(i)%ff_s = 0.0_dp
     194         190 :          meta_env%metavar(i)%vvp = 0.0_dp
     195         190 :          meta_env%metavar(i)%epot_s = 0.0_dp
     196         190 :          meta_env%metavar(i)%epot_walls = 0.0_dp
     197         190 :          meta_env%metavar(i)%delta_s = 0.0_dp
     198         190 :          meta_env%metavar(i)%ff_hills = 0.0_dp
     199         190 :          meta_env%metavar(i)%ff_walls = 0.0_dp
     200         190 :          meta_env%metavar(i)%do_wall = .FALSE.
     201         190 :          meta_env%metavar(i)%periodic = .FALSE.
     202         340 :          meta_env%metavar(i)%icolvar = 0
     203             :       END DO
     204             : 
     205             :       ! Multiple Walkers
     206             :       CALL section_vals_val_get(metadyn_section, "MULTIPLE_WALKERS%_SECTION_PARAMETERS_", &
     207         150 :                                 l_val=meta_env%do_multiple_walkers)
     208         150 :       IF (meta_env%do_multiple_walkers) THEN
     209           8 :          ALLOCATE (meta_env%multiple_walkers)
     210             : 
     211             :          ! Walkers status and Walkers file name
     212             :          NULLIFY (meta_env%multiple_walkers%walkers_status, &
     213             :                   meta_env%multiple_walkers%walkers_file_name)
     214           8 :          meta_env%multiple_walkers%n_hills_local = 0
     215             :       END IF
     216             : 
     217         150 :       CALL section_vals_val_get(metadyn_section, "LANGEVIN", l_val=do_langevin)
     218         150 :       IF (do_langevin) THEN
     219         184 :          ALLOCATE (meta_env%rng(meta_env%n_colvar))
     220             :       END IF
     221         150 :    END SUBROUTINE metadyn_create
     222             : 
     223             : ! **************************************************************************************************
     224             : !> \brief sets the meta_env
     225             : !> \param meta_env ...
     226             : !> \param time ...
     227             : !> \author alessandro laio and fawzi mohamed
     228             : ! **************************************************************************************************
     229        1784 :    SUBROUTINE set_meta_env(meta_env, time)
     230             :       TYPE(meta_env_type), INTENT(IN), POINTER           :: meta_env
     231             :       REAL(KIND=dp), OPTIONAL, POINTER                   :: time
     232             : 
     233        1784 :       IF (ASSOCIATED(meta_env)) THEN
     234         150 :          IF (PRESENT(time)) THEN
     235         150 :             NULLIFY (meta_env%time)
     236         150 :             meta_env%time => time
     237             :          END IF
     238             :       END IF
     239        1784 :    END SUBROUTINE set_meta_env
     240             : 
     241             : ! **************************************************************************************************
     242             : !> \brief releases the meta_env
     243             : !> \param meta_env ...
     244             : !> \author alessandro laio and fawzi mohamed
     245             : ! **************************************************************************************************
     246         150 :    SUBROUTINE meta_env_release(meta_env)
     247             :       TYPE(meta_env_type), INTENT(INOUT)                 :: meta_env
     248             : 
     249             :       INTEGER                                            :: i
     250             : 
     251         150 :       CALL mp_para_env_release(meta_env%para_env)
     252         150 :       IF (ASSOCIATED(meta_env%metavar)) THEN
     253         340 :          DO i = 1, SIZE(meta_env%metavar)
     254         340 :             IF (ASSOCIATED(meta_env%metavar(i)%walls)) THEN
     255          36 :                DEALLOCATE (meta_env%metavar(i)%walls)
     256             :             END IF
     257             :          END DO
     258         150 :          DEALLOCATE (meta_env%metavar)
     259             :       END IF
     260             : 
     261             :       ! Hills env
     262         150 :       CALL hills_env_release(meta_env%hills_env)
     263             :       ! Walkers type
     264         150 :       IF (ASSOCIATED(meta_env%multiple_walkers)) THEN
     265           8 :          IF (ASSOCIATED(meta_env%multiple_walkers%walkers_status)) THEN
     266           8 :             DEALLOCATE (meta_env%multiple_walkers%walkers_status)
     267             :          END IF
     268           8 :          IF (ASSOCIATED(meta_env%multiple_walkers%walkers_file_name)) THEN
     269           8 :             DEALLOCATE (meta_env%multiple_walkers%walkers_file_name)
     270             :          END IF
     271           8 :          DEALLOCATE (meta_env%multiple_walkers)
     272             :       END IF
     273             : 
     274             :       ! Langevin on COLVARS
     275         150 :       IF (meta_env%langevin) &
     276           6 :          DEALLOCATE (meta_env%rng)
     277             : 
     278         150 :       NULLIFY (meta_env%time)
     279         150 :       NULLIFY (meta_env%metadyn_section)
     280         150 :    END SUBROUTINE meta_env_release
     281             : 
     282             : ! **************************************************************************************************
     283             : !> \brief releases the hills_env
     284             : !> \param hills_env ...
     285             : !> \author Teodoro Laino [tlaino] - University of Zurich 10.2008
     286             : ! **************************************************************************************************
     287         150 :    SUBROUTINE hills_env_release(hills_env)
     288             :       TYPE(hills_env_type), POINTER                      :: hills_env
     289             : 
     290         150 :       IF (ASSOCIATED(hills_env)) THEN
     291         150 :          IF (ASSOCIATED(hills_env%ss_history)) THEN
     292         150 :             DEALLOCATE (hills_env%ss_history)
     293             :          END IF
     294         150 :          IF (ASSOCIATED(hills_env%delta_s_history)) THEN
     295         150 :             DEALLOCATE (hills_env%delta_s_history)
     296             :          END IF
     297         150 :          IF (ASSOCIATED(hills_env%ww_history)) THEN
     298         150 :             DEALLOCATE (hills_env%ww_history)
     299             :          END IF
     300         150 :          IF (ASSOCIATED(hills_env%invdt_history)) THEN
     301         150 :             DEALLOCATE (hills_env%invdt_history)
     302             :          END IF
     303         150 :          DEALLOCATE (hills_env)
     304             :       END IF
     305         150 :    END SUBROUTINE hills_env_release
     306             : 
     307           0 : END MODULE metadynamics_types