thermal_region_types.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief Thermal regions type: to initialize and control the temperature of
!>        different regions
!> \par History
!>   - Added support for langevin regions (2014/01/08, LT)
!> \author MI
! **************************************************************************************************
MODULE thermal_region_types
 
   USE input_section_types,             ONLY: section_vals_type
   USE kinds,                           ONLY: default_path_length,&
                                              default_string_length,&
                                              dp
#include "../base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
   PUBLIC :: thermal_regions_type, &
             thermal_region_type, &
             allocate_thermal_regions, &
             release_thermal_regions
 
   TYPE thermal_regions_type
      INTEGER :: nregions = 0
      LOGICAL :: force_rescaling = .false.
      REAL(kind=dp) :: temp_reg0 = 0.0_dp
      LOGICAL, DIMENSION(:), POINTER                   :: do_langevin => null()
      TYPE(section_vals_type), POINTER                 :: section => null()
      TYPE(thermal_region_type), DIMENSION(:), POINTER :: thermal_region => null()
   END TYPE thermal_regions_type
 
   TYPE thermal_region_type
      CHARACTER(len=default_path_length) :: temperature_function = ""
      CHARACTER(len=default_string_length), DIMENSION(:), ALLOCATABLE :: temperature_function_parameters
      INTEGER :: region_index = 0, npart = 0
      INTEGER, DIMENSION(:), ALLOCATABLE :: part_index
      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
      REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: temperature_function_values
   END TYPE thermal_region_type
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'thermal_region_types'
CONTAINS
 
! **************************************************************************************************
!> \brief allocate thermal_regions
!> \param thermal_regions ...
!> \author
! **************************************************************************************************
   SUBROUTINE allocate_thermal_regions(thermal_regions)
      TYPE(thermal_regions_type), INTENT(OUT)            :: thermal_regions
 
      mark_used(thermal_regions)
   END SUBROUTINE allocate_thermal_regions
 
! **************************************************************************************************
!> \brief release thermal_regions
!> \param thermal_regions ...
!> \author
! **************************************************************************************************
   SUBROUTINE release_thermal_regions(thermal_regions)
 
      TYPE(thermal_regions_type), INTENT(INOUT)          :: thermal_regions
 
      INTEGER                                            :: ireg
 
      IF (ASSOCIATED(thermal_regions%thermal_region)) THEN
         DO ireg = 1, SIZE(thermal_regions%thermal_region)
            IF (ALLOCATED(thermal_regions%thermal_region(ireg)%part_index)) THEN
               DEALLOCATE (thermal_regions%thermal_region(ireg)%part_index)
            END IF
            IF (ALLOCATED(thermal_regions%thermal_region(ireg)%temperature_function_parameters)) THEN
               DEALLOCATE (thermal_regions%thermal_region(ireg)%temperature_function_parameters)
            END IF
            IF (ALLOCATED(thermal_regions%thermal_region(ireg)%temperature_function_values)) THEN
               DEALLOCATE (thermal_regions%thermal_region(ireg)%temperature_function_values)
            END IF
         END DO
         DEALLOCATE (thermal_regions%thermal_region)
      END IF
      IF (ASSOCIATED(thermal_regions%do_langevin)) THEN
         DEALLOCATE (thermal_regions%do_langevin)
      END IF
 
   END SUBROUTINE release_thermal_regions
 
END MODULE thermal_region_types