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 Lumps all possible extended system variables into one
      10             : !>    type for easy access and passing
      11             : !> \par History
      12             : !>      Teodoro Laino - 09.2007 - University of Zurich
      13             : !>        Cleaned the typo.. no need to have an extended
      14             : !>        type. Thermostat and Barostat type have been created
      15             : !> \author CJM
      16             : ! **************************************************************************************************
      17             : MODULE extended_system_types
      18             :    USE bibliography,                    ONLY: Nose1984a,&
      19             :                                               Nose1984b,&
      20             :                                               cite_reference
      21             :    USE input_constants,                 ONLY: do_thermo_no_communication
      22             :    USE input_section_types,             ONLY: section_vals_type,&
      23             :                                               section_vals_val_get
      24             :    USE kinds,                           ONLY: dp
      25             : #include "./base/base_uses.f90"
      26             : 
      27             :    IMPLICIT NONE
      28             :    PRIVATE
      29             : 
      30             :    PUBLIC :: lnhc_dealloc, &
      31             :              lnhc_init, &
      32             :              lnhc_parameters_type, &
      33             :              map_info_type, &
      34             :              create_map_info_type, &
      35             :              release_map_info_type, &
      36             :              npt_info_type
      37             : 
      38             :    LOGICAL, PARAMETER, PUBLIC :: debug_isotropic_limit = .FALSE.
      39             :    LOGICAL, PARAMETER, PUBLIC :: debug_uniaxial_limit = .FALSE.
      40             : 
      41             : ! **************************************************************************************************
      42             :    TYPE npt_info_type
      43             :       REAL(KIND=dp) :: eps = -1.0_dp
      44             :       REAL(KIND=dp) :: v = -1.0_dp
      45             :       REAL(KIND=dp) :: f = -1.0_dp
      46             :       REAL(KIND=dp) :: mass = -1.0_dp
      47             :    END TYPE npt_info_type
      48             : 
      49             : ! **************************************************************************************************
      50             :    TYPE nhc_info_type
      51             :       INTEGER        :: degrees_of_freedom = -1
      52             :       REAL(KIND=dp) :: eta = -1.0_dp
      53             :       REAL(KIND=dp) :: v = -1.0_dp
      54             :       REAL(KIND=dp) :: f = -1.0_dp
      55             :       REAL(KIND=dp) :: nkt = -1.0_dp
      56             :       REAL(KIND=dp) :: mass = -1.0_dp
      57             :    END TYPE nhc_info_type
      58             : 
      59             : ! **************************************************************************************************
      60             :    TYPE point_info_type
      61             :       REAL(KIND=dp), POINTER :: point => NULL()
      62             :    END TYPE point_info_type
      63             : 
      64             : ! **************************************************************************************************
      65             :    TYPE map_info_type
      66             :       INTEGER                                         :: dis_type = -1
      67             :       INTEGER, POINTER, DIMENSION(:)                  :: index => NULL(), map_index => NULL()
      68             :       REAL(KIND=dp), POINTER, DIMENSION(:)           :: v_scale => NULL()
      69             :       REAL(KIND=dp), POINTER, DIMENSION(:)           :: s_kin => NULL()
      70             :       TYPE(point_info_type), POINTER, DIMENSION(:, :) :: p_scale => NULL()
      71             :       TYPE(point_info_type), POINTER, DIMENSION(:, :) :: p_kin => NULL()
      72             :    END TYPE map_info_type
      73             : 
      74             : ! **************************************************************************************************
      75             :    TYPE lnhc_parameters_type
      76             :       INTEGER                                 :: nyosh = -1, nc = -1, nhc_len = -1
      77             :       INTEGER                                 :: glob_num_nhc = -1, loc_num_nhc = -1, region = -1
      78             :       REAL(KIND=dp)                           :: tau_nhc = -1.0_dp, dt_fact = -1.0_dp
      79             :       REAL(KIND=dp), POINTER                  :: dt_yosh(:) => NULL()
      80             :       TYPE(nhc_info_type), POINTER            :: nvt(:, :) => NULL()
      81             :       TYPE(map_info_type), POINTER            :: map_info => NULL()
      82             :    END TYPE lnhc_parameters_type
      83             : 
      84             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'extended_system_types'
      85             : 
      86             : CONTAINS
      87             : 
      88             : ! **************************************************************************************************
      89             : !> \brief Initialize type for Nose-Hoover thermostat
      90             : !> \param lnhc ...
      91             : !> \param section ...
      92             : ! **************************************************************************************************
      93         556 :    SUBROUTINE lnhc_init(lnhc, section)
      94             :       TYPE(lnhc_parameters_type), POINTER                :: lnhc
      95             :       TYPE(section_vals_type), POINTER                   :: section
      96             : 
      97         556 :       NULLIFY (lnhc%dt_yosh)
      98         556 :       NULLIFY (lnhc%nvt)
      99         556 :       NULLIFY (lnhc%map_info)
     100         556 :       lnhc%loc_num_nhc = 0
     101         556 :       lnhc%glob_num_nhc = 0
     102         556 :       lnhc%dt_fact = 1.0_dp
     103         556 :       CALL cite_reference(Nose1984a)
     104         556 :       CALL cite_reference(Nose1984b)
     105         556 :       CALL section_vals_val_get(section, "LENGTH", i_val=lnhc%nhc_len)
     106         556 :       CALL section_vals_val_get(section, "YOSHIDA", i_val=lnhc%nyosh)
     107         556 :       CALL section_vals_val_get(section, "TIMECON", r_val=lnhc%tau_nhc)
     108         556 :       CALL section_vals_val_get(section, "MTS", i_val=lnhc%nc)
     109         556 :       CALL create_map_info_type(lnhc%map_info)
     110             : 
     111         556 :    END SUBROUTINE lnhc_init
     112             : 
     113             : ! **************************************************************************************************
     114             : !> \brief create the map_info type
     115             : !> \param map_info ...
     116             : ! **************************************************************************************************
     117         726 :    SUBROUTINE create_map_info_type(map_info)
     118             :       TYPE(map_info_type), POINTER                       :: map_info
     119             : 
     120         726 :       ALLOCATE (map_info)
     121             :       NULLIFY (map_info%index, map_info%map_index)
     122             :       NULLIFY (map_info%v_scale)
     123             :       NULLIFY (map_info%p_scale)
     124             :       NULLIFY (map_info%s_kin)
     125             :       NULLIFY (map_info%p_kin)
     126         726 :       map_info%dis_type = do_thermo_no_communication
     127             : 
     128         726 :    END SUBROUTINE create_map_info_type
     129             : 
     130             : ! **************************************************************************************************
     131             : !> \brief release the map_info type
     132             : !> \param map_info ...
     133             : ! **************************************************************************************************
     134         726 :    SUBROUTINE release_map_info_type(map_info)
     135             :       TYPE(map_info_type), POINTER                       :: map_info
     136             : 
     137         726 :       IF (ASSOCIATED(map_info)) THEN
     138         726 :          IF (ASSOCIATED(map_info%p_kin)) THEN
     139         724 :             DEALLOCATE (map_info%p_kin)
     140             :          END IF
     141         726 :          IF (ASSOCIATED(map_info%p_scale)) THEN
     142         724 :             DEALLOCATE (map_info%p_scale)
     143             :          END IF
     144         726 :          IF (ASSOCIATED(map_info%v_scale)) THEN
     145         724 :             DEALLOCATE (map_info%v_scale)
     146             :          END IF
     147         726 :          IF (ASSOCIATED(map_info%s_kin)) THEN
     148         724 :             DEALLOCATE (map_info%s_kin)
     149             :          END IF
     150         726 :          IF (ASSOCIATED(map_info%index)) THEN
     151         726 :             DEALLOCATE (map_info%index)
     152             :          END IF
     153         726 :          IF (ASSOCIATED(map_info%map_index)) THEN
     154         724 :             DEALLOCATE (map_info%map_index)
     155             :          END IF
     156             : 
     157         726 :          DEALLOCATE (map_info)
     158             :       END IF
     159             : 
     160         726 :    END SUBROUTINE release_map_info_type
     161             : 
     162             : ! **************************************************************************************************
     163             : !> \brief Deallocate type for Nose-Hoover thermostat
     164             : !> \param lnhc ...
     165             : ! **************************************************************************************************
     166         556 :    SUBROUTINE lnhc_dealloc(lnhc)
     167             :       TYPE(lnhc_parameters_type), POINTER                :: lnhc
     168             : 
     169         556 :       IF (ASSOCIATED(lnhc)) THEN
     170         556 :          IF (ASSOCIATED(lnhc%dt_yosh)) THEN
     171         556 :             DEALLOCATE (lnhc%dt_yosh)
     172             :          END IF
     173         556 :          IF (ASSOCIATED(lnhc%nvt)) THEN
     174         556 :             DEALLOCATE (lnhc%nvt)
     175             :          END IF
     176         556 :          CALL release_map_info_type(lnhc%map_info)
     177         556 :          DEALLOCATE (lnhc)
     178             :       END IF
     179             : 
     180         556 :    END SUBROUTINE lnhc_dealloc
     181             : 
     182           0 : END MODULE extended_system_types