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 tree nodes creation, searching, deallocation, references etc.
      10             : !> \par History
      11             : !>      11.2012 created [Mandes Schoenherr]
      12             : !> \author Mandes 11/2012
      13             : ! **************************************************************************************************
      14             : 
      15             : MODULE tmc_move_types
      16             :    USE kinds,                           ONLY: default_string_length,&
      17             :                                               dp
      18             : #include "../base/base_uses.f90"
      19             : 
      20             :    IMPLICIT NONE
      21             : 
      22             :    PRIVATE
      23             : 
      24             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tmc_move_types'
      25             : 
      26             :    !-- list of available move types
      27             :    INTEGER, PARAMETER, PUBLIC :: mv_type_none = 0
      28             :    INTEGER, PARAMETER, PUBLIC :: mv_type_swap_conf = 1 ! swapping of 2 configurations of different temperature
      29             :    INTEGER, PARAMETER, PUBLIC :: mv_type_atom_trans = 2 ! atom translation (done in every posible direction)
      30             :    INTEGER, PARAMETER, PUBLIC :: mv_type_mol_trans = 3 ! molecule translation (done in every posible direction)
      31             :    INTEGER, PARAMETER, PUBLIC :: mv_type_mol_rot = 4 ! molecule rotation
      32             :    INTEGER, PARAMETER, PUBLIC :: mv_type_proton_reorder = 5 ! reordering the protons within a chain of molecules
      33             :    INTEGER, PARAMETER, PUBLIC :: mv_type_atom_swap = 6 ! swaps two atoms of different type
      34             :    INTEGER, PARAMETER, PUBLIC :: mv_type_MD = 7 ! certain amount of MD steps
      35             :    INTEGER, PARAMETER, PUBLIC :: mv_type_volume_move = 8 ! volume move for NPT simulations
      36             :    INTEGER, PARAMETER, PUBLIC :: mv_type_gausian_adapt = 9 ! gaussian adaptation
      37             :    INTEGER, PARAMETER, PUBLIC :: mv_type_NMC_moves = 10 ! indentifies the Nested Monte Carlo move for master
      38             :    INTEGER, PARAMETER, PUBLIC :: nr_mv_types = 10 !-- allways update the number of possible types!!
      39             : 
      40             :    PUBLIC :: tmc_move_type, move_types_create, move_types_release
      41             : 
      42             :    TYPE tmc_move_type
      43             :       !-- mv_type, handling indeces to move type (are equal for all several configurations/temperatures)
      44             :       REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: mv_weight
      45             :       !-- mv_size, moves are normaly done in interval ]-mv_size, mv_size[
      46             :       ! 1st dimension are the different types, 2nd dim for configuration/temperature
      47             :       REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: mv_size
      48             :       !-- acc_prob, probability of acceptance of a certain move type for a certain temperature
      49             :       ! 1st dimension are the different move types, 2nd dim for configuration/temperature
      50             :       REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: acc_prob
      51             :       !-- count, remembers the certain amount of moves of certain a move type and temperature
      52             :       ! 1st dimension are the different types, 2nd dim for config./Temp
      53             :       INTEGER, DIMENSION(:, :), ALLOCATABLE :: mv_count
      54             :       !-- count, remembers the certain amount of accepted moves of a certain move type and temperature
      55             :       ! 1st dimension are the different types, 2nd dim for config./Temp
      56             :       INTEGER, DIMENSION(:, :), ALLOCATABLE :: acc_count
      57             :       !-- subbox_prob, probability of acceptance of a certain move type within subbox,
      58             :       !   done in Nested Monte Carlo routine
      59             :       !   the moves are rejected if atom or center of mass leaves the subbox
      60             :       !   1st dimension are the different move types
      61             :       INTEGER, DIMENSION(:, :), ALLOCATABLE :: subbox_acc_count
      62             :       INTEGER, DIMENSION(:, :), ALLOCATABLE :: subbox_count
      63             :       TYPE(list_atoms), DIMENSION(:), POINTER :: atom_lists => NULL()
      64             : 
      65             :       !-- nmc_acc_prob, probability of acceptance of a certain move type,
      66             :       !   done in Nested Monte Carlo routine, for different potential
      67             :       !   1st dimension are the different move types
      68             : !     REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: nmc_nr_acc
      69             : !     INTEGER, DIMENSION(:), ALLOCATABLE :: nmc_count
      70             :    END TYPE tmc_move_type
      71             : 
      72             :    TYPE list_atoms
      73             :       CHARACTER(LEN=default_string_length), &
      74             :          DIMENSION(:), POINTER                  :: atoms => NULL()
      75             :    END TYPE list_atoms
      76             : CONTAINS
      77             : 
      78             : ! **************************************************************************************************
      79             : !> \brief allocating the module variables
      80             : !> \param move_types pointer to the structure which should be deallocated
      81             : !> \param nr_temp ...
      82             : !> \author Mandes 11.2012
      83             : !> \note deallocating the module variables
      84             : ! **************************************************************************************************
      85          38 :    SUBROUTINE move_types_create(move_types, nr_temp)
      86             :       TYPE(tmc_move_type), POINTER                       :: move_types
      87             :       INTEGER                                            :: nr_temp
      88             : 
      89          38 :       CPASSERT(.NOT. ASSOCIATED(move_types))
      90             : 
      91          38 :       ALLOCATE (move_types)
      92          38 :       ALLOCATE (move_types%mv_weight(nr_mv_types))
      93         418 :       move_types%mv_weight(:) = 0.0_dp
      94         114 :       ALLOCATE (move_types%mv_size(nr_mv_types, nr_temp))
      95         764 :       move_types%mv_size(:, :) = 0.0_dp
      96         114 :       ALLOCATE (move_types%acc_prob(0:nr_mv_types, nr_temp))
      97         830 :       move_types%acc_prob(:, :) = 0.0_dp
      98         114 :       ALLOCATE (move_types%mv_count(0:nr_mv_types, nr_temp))
      99         830 :       move_types%mv_count(:, :) = 0
     100         114 :       ALLOCATE (move_types%acc_count(0:nr_mv_types, nr_temp))
     101         830 :       move_types%acc_count(:, :) = 0
     102         114 :       ALLOCATE (move_types%subbox_acc_count(nr_mv_types, nr_temp))
     103         764 :       move_types%subbox_acc_count(:, :) = 0
     104         114 :       ALLOCATE (move_types%subbox_count(nr_mv_types, nr_temp))
     105         764 :       move_types%subbox_count(:, :) = 0
     106          38 :       NULLIFY (move_types%atom_lists)
     107          38 :    END SUBROUTINE move_types_create
     108             : 
     109             : ! **************************************************************************************************
     110             : !> \brief deallocating the module variables
     111             : !> \param move_types pointer to the structure which should be deallocated
     112             : !> \author Mandes 11.2012
     113             : !> \note deallocating the module variables
     114             : ! **************************************************************************************************
     115          38 :    SUBROUTINE move_types_release(move_types)
     116             :       TYPE(tmc_move_type), POINTER                       :: move_types
     117             : 
     118          38 :       CPASSERT(ASSOCIATED(move_types))
     119             : 
     120          38 :       IF (ASSOCIATED(move_types%atom_lists)) DEALLOCATE (move_types%atom_lists)
     121          38 :       DEALLOCATE (move_types%mv_weight)
     122          38 :       DEALLOCATE (move_types%mv_size)
     123          38 :       DEALLOCATE (move_types%acc_prob)
     124          38 :       DEALLOCATE (move_types%mv_count)
     125          38 :       DEALLOCATE (move_types%acc_count)
     126          38 :       DEALLOCATE (move_types%subbox_acc_count)
     127          38 :       DEALLOCATE (move_types%subbox_count)
     128          38 :       DEALLOCATE (move_types)
     129          38 :    END SUBROUTINE move_types_release
     130             : 
     131           0 : END MODULE tmc_move_types