tmc_move_types.F

Go to the documentation of this file.

!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief tree nodes creation, searching, deallocation, references etc.
!> \par History
!>      11.2012 created [Mandes Schoenherr]
!> \author Mandes 11/2012
! **************************************************************************************************
 
MODULE tmc_move_types
   USE kinds,                           ONLY: default_string_length,&
                                              dp
#include "../base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tmc_move_types'
 
   !-- list of available move types
   INTEGER, PARAMETER, PUBLIC :: mv_type_none = 0
   INTEGER, PARAMETER, PUBLIC :: mv_type_swap_conf = 1 ! swapping of 2 configurations of different temperature
   INTEGER, PARAMETER, PUBLIC :: mv_type_atom_trans = 2 ! atom translation (done in every posible direction)
   INTEGER, PARAMETER, PUBLIC :: mv_type_mol_trans = 3 ! molecule translation (done in every posible direction)
   INTEGER, PARAMETER, PUBLIC :: mv_type_mol_rot = 4 ! molecule rotation
   INTEGER, PARAMETER, PUBLIC :: mv_type_proton_reorder = 5 ! reordering the protons within a chain of molecules
   INTEGER, PARAMETER, PUBLIC :: mv_type_atom_swap = 6 ! swaps two atoms of different type
   INTEGER, PARAMETER, PUBLIC :: mv_type_md = 7 ! certain amount of MD steps
   INTEGER, PARAMETER, PUBLIC :: mv_type_volume_move = 8 ! volume move for NPT simulations
   INTEGER, PARAMETER, PUBLIC :: mv_type_gausian_adapt = 9 ! gaussian adaptation
   INTEGER, PARAMETER, PUBLIC :: mv_type_nmc_moves = 10 ! indentifies the Nested Monte Carlo move for master
   INTEGER, PARAMETER, PUBLIC :: nr_mv_types = 10 !-- allways update the number of possible types!!
 
   PUBLIC :: tmc_move_type, move_types_create, move_types_release
 
   TYPE tmc_move_type
      !-- mv_type, handling indeces to move type (are equal for all several configurations/temperatures)
      REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: mv_weight
      !-- mv_size, moves are normaly done in interval ]-mv_size, mv_size[
      ! 1st dimension are the different types, 2nd dim for configuration/temperature
      REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: mv_size
      !-- acc_prob, probability of acceptance of a certain move type for a certain temperature
      ! 1st dimension are the different move types, 2nd dim for configuration/temperature
      REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: acc_prob
      !-- count, remembers the certain amount of moves of certain a move type and temperature
      ! 1st dimension are the different types, 2nd dim for config./Temp
      INTEGER, DIMENSION(:, :), ALLOCATABLE :: mv_count
      !-- count, remembers the certain amount of accepted moves of a certain move type and temperature
      ! 1st dimension are the different types, 2nd dim for config./Temp
      INTEGER, DIMENSION(:, :), ALLOCATABLE :: acc_count
      !-- subbox_prob, probability of acceptance of a certain move type within subbox,
      !   done in Nested Monte Carlo routine
      !   the moves are rejected if atom or center of mass leaves the subbox
      !   1st dimension are the different move types
      INTEGER, DIMENSION(:, :), ALLOCATABLE :: subbox_acc_count
      INTEGER, DIMENSION(:, :), ALLOCATABLE :: subbox_count
      TYPE(list_atoms), DIMENSION(:), POINTER :: atom_lists => null()
 
      !-- nmc_acc_prob, probability of acceptance of a certain move type,
      !   done in Nested Monte Carlo routine, for different potential
      !   1st dimension are the different move types
!     REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: nmc_nr_acc
!     INTEGER, DIMENSION(:), ALLOCATABLE :: nmc_count
   END TYPE tmc_move_type
 
   TYPE list_atoms
      CHARACTER(LEN=default_string_length), &
         DIMENSION(:), POINTER                  :: atoms => null()
   END TYPE list_atoms
CONTAINS
 
! **************************************************************************************************
!> \brief allocating the module variables
!> \param move_types pointer to the structure which should be deallocated
!> \param nr_temp ...
!> \author Mandes 11.2012
!> \note deallocating the module variables
! **************************************************************************************************
   SUBROUTINE move_types_create(move_types, nr_temp)
      TYPE(tmc_move_type), POINTER                       :: move_types
      INTEGER                                            :: nr_temp
 
      cpassert(.NOT. ASSOCIATED(move_types))
 
      ALLOCATE (move_types)
      ALLOCATE (move_types%mv_weight(nr_mv_types))
      move_types%mv_weight(:) = 0.0_dp
      ALLOCATE (move_types%mv_size(nr_mv_types, nr_temp))
      move_types%mv_size(:, :) = 0.0_dp
      ALLOCATE (move_types%acc_prob(0:nr_mv_types, nr_temp))
      move_types%acc_prob(:, :) = 0.0_dp
      ALLOCATE (move_types%mv_count(0:nr_mv_types, nr_temp))
      move_types%mv_count(:, :) = 0
      ALLOCATE (move_types%acc_count(0:nr_mv_types, nr_temp))
      move_types%acc_count(:, :) = 0
      ALLOCATE (move_types%subbox_acc_count(nr_mv_types, nr_temp))
      move_types%subbox_acc_count(:, :) = 0
      ALLOCATE (move_types%subbox_count(nr_mv_types, nr_temp))
      move_types%subbox_count(:, :) = 0
      NULLIFY (move_types%atom_lists)
   END SUBROUTINE move_types_create
 
! **************************************************************************************************
!> \brief deallocating the module variables
!> \param move_types pointer to the structure which should be deallocated
!> \author Mandes 11.2012
!> \note deallocating the module variables
! **************************************************************************************************
   SUBROUTINE move_types_release(move_types)
      TYPE(tmc_move_type), POINTER                       :: move_types
 
      cpassert(ASSOCIATED(move_types))
 
      IF (ASSOCIATED(move_types%atom_lists)) DEALLOCATE (move_types%atom_lists)
      DEALLOCATE (move_types%mv_weight)
      DEALLOCATE (move_types%mv_size)
      DEALLOCATE (move_types%acc_prob)
      DEALLOCATE (move_types%mv_count)
      DEALLOCATE (move_types%acc_count)
      DEALLOCATE (move_types%subbox_acc_count)
      DEALLOCATE (move_types%subbox_count)
      DEALLOCATE (move_types)
   END SUBROUTINE move_types_release
 
END MODULE tmc_move_types