Line data    Source code

       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
       4              : !                                                                                                  !
       5              : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6              : !--------------------------------------------------------------------------------------------------!
       7              : 
       8              : ! **************************************************************************************************
       9              : !> \brief Thermal regions type: to initialize and control the temperature of
      10              : !>        different regions
      11              : !> \par History
      12              : !>   - Added support for langevin regions (2014/01/08, LT)
      13              : !> \author MI
      14              : ! **************************************************************************************************
      15              : MODULE thermal_region_types
      16              : 
      17              :    USE input_section_types,             ONLY: section_vals_type
      18              :    USE kinds,                           ONLY: dp
      19              : #include "../base/base_uses.f90"
      20              : 
      21              :    IMPLICIT NONE
      22              : 
      23              :    PRIVATE
      24              :    PUBLIC :: thermal_regions_type, &
      25              :              thermal_region_type, &
      26              :              allocate_thermal_regions, &
      27              :              release_thermal_regions
      28              : 
      29              :    TYPE thermal_regions_type
      30              :       INTEGER :: nregions = 0
      31              :       LOGICAL :: force_rescaling = .FALSE.
      32              :       REAL(KIND=dp) :: temp_reg0 = 0.0_dp
      33              :       LOGICAL, DIMENSION(:), POINTER                   :: do_langevin => NULL()
      34              :       TYPE(section_vals_type), POINTER                 :: section => NULL()
      35              :       TYPE(thermal_region_type), DIMENSION(:), POINTER :: thermal_region => NULL()
      36              :    END TYPE thermal_regions_type
      37              : 
      38              :    TYPE thermal_region_type
      39              :       INTEGER :: region_index = 0, npart = 0
      40              :       INTEGER, DIMENSION(:), POINTER :: part_index => NULL()
      41              :       REAL(KIND=dp) :: ekin = 0.0_dp, noisy_gamma_region = 0.0_dp, temperature = 0.0_dp, temp_expected = 0.0_dp, temp_tol = 0.0_dp
      42              :    END TYPE thermal_region_type
      43              : 
      44              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'thermal_region_types'
      45              : CONTAINS
      46              : 
      47              : ! **************************************************************************************************
      48              : !> \brief allocate thermal_regions
      49              : !> \param thermal_regions ...
      50              : !> \author
      51              : ! **************************************************************************************************
      52         1769 :    SUBROUTINE allocate_thermal_regions(thermal_regions)
      53              :       TYPE(thermal_regions_type), INTENT(OUT)            :: thermal_regions
      54              : 
      55              :       MARK_USED(thermal_regions)
      56         1769 :    END SUBROUTINE allocate_thermal_regions
      57              : 
      58              : ! **************************************************************************************************
      59              : !> \brief release thermal_regions
      60              : !> \param thermal_regions ...
      61              : !> \author
      62              : ! **************************************************************************************************
      63         1769 :    SUBROUTINE release_thermal_regions(thermal_regions)
      64              : 
      65              :       TYPE(thermal_regions_type), INTENT(INOUT)          :: thermal_regions
      66              : 
      67              :       INTEGER                                            :: ireg
      68              : 
      69         1769 :       IF (ASSOCIATED(thermal_regions%thermal_region)) THEN
      70           34 :          DO ireg = 1, SIZE(thermal_regions%thermal_region)
      71           34 :             DEALLOCATE (thermal_regions%thermal_region(ireg)%part_index)
      72              :          END DO
      73           14 :          DEALLOCATE (thermal_regions%thermal_region)
      74              :       END IF
      75         1769 :       IF (ASSOCIATED(thermal_regions%do_langevin)) THEN
      76           12 :          DEALLOCATE (thermal_regions%do_langevin)
      77              :       END IF
      78              : 
      79         1769 :    END SUBROUTINE release_thermal_regions
      80              : 
      81            0 : END MODULE thermal_region_types