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 csvr_system_types
      13             :    USE bibliography,                    ONLY: Bussi2007,&
      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 parallel_rng_types,              ONLY: GAUSSIAN,&
      22             :                                               next_rng_seed,&
      23             :                                               rng_stream_type
      24             :    USE simpar_types,                    ONLY: simpar_type
      25             :    USE string_utilities,                ONLY: compress
      26             : #include "./base/base_uses.f90"
      27             : 
      28             :    IMPLICIT NONE
      29             : 
      30             :    PRIVATE
      31             :    PUBLIC :: csvr_system_type, &
      32             :              csvr_init, &
      33             :              csvr_dealloc, &
      34             :              csvr_thermo_create
      35             : 
      36             : ! **************************************************************************************************
      37             :    TYPE csvr_thermo_type
      38             :       INTEGER                                 :: degrees_of_freedom = 0
      39             :       REAL(KIND=dp)                           :: nkt = 0.0_dp
      40             :       REAL(KIND=dp)                           :: thermostat_energy = 0.0_dp
      41             :       REAL(KIND=dp)                           :: region_kin_energy = 0.0_dp
      42             :       TYPE(rng_stream_type)                   :: gaussian_rng_stream = rng_stream_type()
      43             :    END TYPE csvr_thermo_type
      44             : 
      45             : ! **************************************************************************************************
      46             :    TYPE csvr_system_type
      47             :       INTEGER                                 :: region = 0, glob_num_csvr = 0, loc_num_csvr = 0
      48             :       REAL(KIND=dp)                           :: tau_csvr = 0.0_dp, dt_fact = 0.0_dp
      49             :       TYPE(csvr_thermo_type), POINTER         :: nvt(:) => NULL()
      50             :       TYPE(map_info_type), POINTER            :: map_info => NULL()
      51             :    END TYPE csvr_system_type
      52             : 
      53             : ! *** Global parameters ***
      54             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'csvr_system_types'
      55             : 
      56             : CONTAINS
      57             : 
      58             : ! **************************************************************************************************
      59             : !> \brief Initialize type for Canonical Sampling through Velocity Rescaling (CSVR)
      60             : !> \param csvr ...
      61             : !> \param simpar ...
      62             : !> \param section ...
      63             : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
      64             : ! **************************************************************************************************
      65         160 :    SUBROUTINE csvr_init(csvr, simpar, section)
      66             :       TYPE(csvr_system_type), POINTER                    :: csvr
      67             :       TYPE(simpar_type), POINTER                         :: simpar
      68             :       TYPE(section_vals_type), POINTER                   :: section
      69             : 
      70         160 :       NULLIFY (csvr%nvt)
      71         160 :       NULLIFY (csvr%map_info)
      72         160 :       csvr%loc_num_csvr = 0
      73         160 :       csvr%glob_num_csvr = 0
      74         160 :       csvr%dt_fact = 1.0_dp
      75         160 :       CALL cite_reference(Bussi2007)
      76         160 :       CALL section_vals_val_get(section, "TIMECON", r_val=csvr%tau_csvr)
      77             :       ! The CSVR library expects the tau_csv to be in unit of integration timestep
      78             :       ! if applied once.. divided by two if the process is applied both to the first
      79             :       ! and the second verlet step
      80         160 :       csvr%tau_csvr = csvr%tau_csvr/(0.5_dp*simpar%dt)
      81         160 :       CALL create_map_info_type(csvr%map_info)
      82             : 
      83         160 :    END SUBROUTINE csvr_init
      84             : 
      85             : ! **************************************************************************************************
      86             : !> \brief Initialize NVT type for CSVR thermostat
      87             : !> \param csvr ...
      88             : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
      89             : ! **************************************************************************************************
      90         160 :    SUBROUTINE csvr_thermo_create(csvr)
      91             :       TYPE(csvr_system_type), POINTER                    :: csvr
      92             : 
      93             :       CHARACTER(LEN=40)                                  :: name
      94             :       INTEGER                                            :: i, ithermo, my_index
      95         160 :       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :)     :: seed
      96             :       REAL(KIND=dp), DIMENSION(3, 2)                     :: initial_seed, my_seed
      97             : 
      98         160 :       CPASSERT(ASSOCIATED(csvr))
      99         160 :       CPASSERT(.NOT. ASSOCIATED(csvr%nvt))
     100             : 
     101        6646 :       ALLOCATE (csvr%nvt(csvr%loc_num_csvr))
     102        2166 :       DO i = 1, csvr%loc_num_csvr
     103        2166 :          csvr%nvt(i)%thermostat_energy = 0.0_dp
     104             :       END DO
     105             :       ! Initialize the gaussian stream random number
     106         480 :       ALLOCATE (seed(3, 2, csvr%glob_num_csvr))
     107         160 :       initial_seed = next_rng_seed()
     108             : 
     109        1440 :       seed(:, :, 1) = initial_seed
     110        3878 :       DO ithermo = 2, csvr%glob_num_csvr
     111        3878 :          seed(:, :, ithermo) = next_rng_seed(seed(:, :, ithermo - 1))
     112             :       END DO
     113             :       ! Update initial seed
     114         160 :       initial_seed = next_rng_seed(seed(:, :, csvr%glob_num_csvr))
     115        2166 :       DO ithermo = 1, csvr%loc_num_csvr
     116        2006 :          my_index = csvr%map_info%index(ithermo)
     117       18054 :          my_seed = seed(:, :, my_index)
     118        2006 :          WRITE (UNIT=name, FMT="(A,I8)") "Wiener process for Thermostat #", my_index
     119        2006 :          CALL compress(name)
     120             :          csvr%nvt(ithermo)%gaussian_rng_stream = rng_stream_type( &
     121        2166 :                                                  name=name, distribution_type=GAUSSIAN, extended_precision=.TRUE., seed=my_seed)
     122             :       END DO
     123         160 :       DEALLOCATE (seed)
     124             : 
     125         160 :    END SUBROUTINE csvr_thermo_create
     126             : 
     127             : ! **************************************************************************************************
     128             : !> \brief Deallocate type for CSVR thermostat
     129             : !> \param csvr ...
     130             : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
     131             : ! **************************************************************************************************
     132         160 :    SUBROUTINE csvr_dealloc(csvr)
     133             :       TYPE(csvr_system_type), POINTER                    :: csvr
     134             : 
     135         160 :       IF (ASSOCIATED(csvr)) THEN
     136         160 :          CALL csvr_thermo_dealloc(csvr%nvt)
     137         160 :          CALL release_map_info_type(csvr%map_info)
     138         160 :          DEALLOCATE (csvr)
     139             :       END IF
     140             : 
     141         160 :    END SUBROUTINE csvr_dealloc
     142             : 
     143             : ! **************************************************************************************************
     144             : !> \brief Deallocate NVT type for CSVR thermostat
     145             : !> \param nvt ...
     146             : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
     147             : ! **************************************************************************************************
     148         160 :    SUBROUTINE csvr_thermo_dealloc(nvt)
     149             :       TYPE(csvr_thermo_type), DIMENSION(:), POINTER      :: nvt
     150             : 
     151         160 :       IF (ASSOCIATED(nvt)) &
     152         160 :          DEALLOCATE (nvt)
     153         160 :    END SUBROUTINE csvr_thermo_dealloc
     154             : 
     155           0 : END MODULE csvr_system_types
     156             :