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 Thermostat structure: module containing thermostat available for MD
      10             : !> \author teo [tlaino] - University of Zurich - 09.2007
      11             : ! **************************************************************************************************
      12             : MODULE thermostat_types
      13             :    USE al_system_types,                 ONLY: al_dealloc,&
      14             :                                               al_init,&
      15             :                                               al_system_type
      16             :    USE csvr_system_types,               ONLY: csvr_dealloc,&
      17             :                                               csvr_init,&
      18             :                                               csvr_system_type
      19             :    USE extended_system_types,           ONLY: lnhc_dealloc,&
      20             :                                               lnhc_init,&
      21             :                                               lnhc_parameters_type
      22             :    USE gle_system_types,                ONLY: gle_dealloc,&
      23             :                                               gle_init,&
      24             :                                               gle_type
      25             :    USE input_constants,                 ONLY: do_region_global,&
      26             :                                               do_region_massive,&
      27             :                                               do_thermo_al,&
      28             :                                               do_thermo_csvr,&
      29             :                                               do_thermo_gle,&
      30             :                                               do_thermo_no_communication,&
      31             :                                               do_thermo_nose
      32             :    USE input_section_types,             ONLY: section_vals_get_subs_vals,&
      33             :                                               section_vals_type,&
      34             :                                               section_vals_val_get
      35             :    USE kinds,                           ONLY: default_string_length,&
      36             :                                               dp
      37             :    USE simpar_types,                    ONLY: simpar_type
      38             : #include "../../base/base_uses.f90"
      39             : 
      40             :    IMPLICIT NONE
      41             : 
      42             :    PRIVATE
      43             :    PUBLIC :: thermostats_type, &
      44             :              thermostat_type, &
      45             :              allocate_thermostats, &
      46             :              release_thermostats, &
      47             :              create_thermostat_type, &
      48             :              release_thermostat_type, &
      49             :              thermostat_info_type, &
      50             :              release_thermostat_info, &
      51             :              set_thermostats
      52             : 
      53             : ! **************************************************************************************************
      54             : !> \brief Define thermostat types
      55             : !> \param error variable to control error logging, stopping,...
      56             : !>        see module cp_error_handling
      57             : !> \par History
      58             : !>      10.2007 created [tlaino] - Teodoro Laino - University of Zurich
      59             : !> \author Teodoro Laino
      60             : ! **************************************************************************************************
      61             :    TYPE thermostats_type
      62             :       TYPE(thermostat_info_type), POINTER :: thermostat_info_part => NULL()
      63             :       TYPE(thermostat_info_type), POINTER :: thermostat_info_shell => NULL()
      64             : ! cjm
      65             :       TYPE(thermostat_info_type), POINTER :: thermostat_info_fast => NULL()
      66             :       TYPE(thermostat_type), POINTER       :: thermostat_fast => NULL()
      67             :       TYPE(thermostat_info_type), POINTER :: thermostat_info_slow => NULL()
      68             :       TYPE(thermostat_type), POINTER       :: thermostat_slow => NULL()
      69             : ! cjm
      70             :       TYPE(thermostat_type), POINTER       :: thermostat_part => NULL()
      71             :       TYPE(thermostat_type), POINTER       :: thermostat_coef => NULL()
      72             :       TYPE(thermostat_type), POINTER       :: thermostat_shell => NULL()
      73             :       TYPE(thermostat_type), POINTER       :: thermostat_baro => NULL()
      74             :    END TYPE thermostats_type
      75             : 
      76             :    ! Single thermostat_type
      77             : ! **************************************************************************************************
      78             :    TYPE thermostat_type
      79             :       INTEGER :: type_of_thermostat = do_thermo_nose
      80             :       CHARACTER(LEN=default_string_length) :: label = ""
      81             :       TYPE(lnhc_parameters_type), POINTER :: nhc => NULL()
      82             :       TYPE(csvr_system_type), POINTER     :: csvr => NULL()
      83             :       TYPE(al_system_type), POINTER     :: al => NULL()
      84             :       TYPE(gle_type), POINTER      ::  gle => NULL()
      85             :       TYPE(section_vals_type), POINTER    :: section => NULL()
      86             :    END TYPE thermostat_type
      87             : 
      88             :    ! Global info type
      89             : ! **************************************************************************************************
      90             :    TYPE thermostat_info_type
      91             :       INTEGER                              :: sum_of_thermostats = 0
      92             :       INTEGER                              :: number_of_thermostats = 0
      93             :       INTEGER                              :: dis_type = do_thermo_no_communication
      94             :       INTEGER, POINTER, DIMENSION(:)       :: map_loc_thermo_gen => NULL()
      95             :    END TYPE thermostat_info_type
      96             : 
      97             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'thermostat_types'
      98             : 
      99             : CONTAINS
     100             : 
     101             : ! **************************************************************************************************
     102             : !> \brief ...
     103             : !> \param thermostats ...
     104             : !> \par History
     105             : !>      09.2007 created [tlaino]
     106             : !> \author Teodoro Laino
     107             : ! **************************************************************************************************
     108        1796 :    SUBROUTINE allocate_thermostats(thermostats)
     109             :       TYPE(thermostats_type), INTENT(OUT)                :: thermostats
     110             : 
     111             :       ! Thermostats Info
     112        1796 :       ALLOCATE (thermostats%thermostat_info_part)
     113        1796 :       ALLOCATE (thermostats%thermostat_info_shell)
     114             : !cjm
     115        1796 :       ALLOCATE (thermostats%thermostat_info_fast)
     116        1796 :       ALLOCATE (thermostats%thermostat_info_slow)
     117             : !cjm
     118             : 
     119        1796 :    END SUBROUTINE allocate_thermostats
     120             : 
     121             : ! **************************************************************************************************
     122             : !> \brief ...
     123             : !> \param thermostats ...
     124             : !> \par History
     125             : !>      09.2007 created [tlaino]
     126             : !> \author Teodoro Laino
     127             : ! **************************************************************************************************
     128        1796 :    SUBROUTINE release_thermostats(thermostats)
     129             :       TYPE(thermostats_type), INTENT(INOUT)              :: thermostats
     130             : 
     131        1796 :       IF (ASSOCIATED(thermostats%thermostat_info_part)) THEN
     132           0 :          CALL release_thermostat_info(thermostats%thermostat_info_part)
     133           0 :          DEALLOCATE (thermostats%thermostat_info_part)
     134             :       END IF
     135        1796 :       IF (ASSOCIATED(thermostats%thermostat_info_shell)) THEN
     136           0 :          CALL release_thermostat_info(thermostats%thermostat_info_shell)
     137           0 :          DEALLOCATE (thermostats%thermostat_info_shell)
     138             :       END IF
     139        1796 :       IF (ASSOCIATED(thermostats%thermostat_info_fast)) THEN
     140        1796 :          CALL release_thermostat_info(thermostats%thermostat_info_fast)
     141        1796 :          DEALLOCATE (thermostats%thermostat_info_fast)
     142             :       END IF
     143        1796 :       IF (ASSOCIATED(thermostats%thermostat_info_slow)) THEN
     144        1796 :          CALL release_thermostat_info(thermostats%thermostat_info_slow)
     145        1796 :          DEALLOCATE (thermostats%thermostat_info_slow)
     146             :       END IF
     147        1796 :       IF (ASSOCIATED(thermostats%thermostat_fast)) THEN
     148           0 :          CALL release_thermostat_type(thermostats%thermostat_fast)
     149           0 :          DEALLOCATE (thermostats%thermostat_fast)
     150             :       END IF
     151        1796 :       IF (ASSOCIATED(thermostats%thermostat_slow)) THEN
     152           0 :          CALL release_thermostat_type(thermostats%thermostat_slow)
     153           0 :          DEALLOCATE (thermostats%thermostat_slow)
     154             :       END IF
     155        1796 :       IF (ASSOCIATED(thermostats%thermostat_part)) THEN
     156         524 :          CALL release_thermostat_type(thermostats%thermostat_part)
     157         524 :          DEALLOCATE (thermostats%thermostat_part)
     158             :       END IF
     159        1796 :       IF (ASSOCIATED(thermostats%thermostat_shell)) THEN
     160          46 :          CALL release_thermostat_type(thermostats%thermostat_shell)
     161          46 :          DEALLOCATE (thermostats%thermostat_shell)
     162             :       END IF
     163        1796 :       IF (ASSOCIATED(thermostats%thermostat_baro)) THEN
     164         152 :          CALL release_thermostat_type(thermostats%thermostat_baro)
     165         152 :          DEALLOCATE (thermostats%thermostat_baro)
     166             :       END IF
     167        1796 :       IF (ASSOCIATED(thermostats%thermostat_coef)) THEN
     168           0 :          CALL release_thermostat_type(thermostats%thermostat_coef)
     169           0 :          DEALLOCATE (thermostats%thermostat_coef)
     170             :       END IF
     171             : 
     172        1796 :    END SUBROUTINE release_thermostats
     173             : 
     174             : ! **************************************************************************************************
     175             : !> \brief Create a thermostat type
     176             : !> \param thermostat ...
     177             : !> \param simpar ...
     178             : !> \param section ...
     179             : !> \param skip_region ...
     180             : !> \param label ...
     181             : !> \par History
     182             : !>      09.2007 created [tlaino]
     183             : !> \author Teodoro Laino
     184             : ! **************************************************************************************************
     185         722 :    SUBROUTINE create_thermostat_type(thermostat, simpar, section, skip_region, label)
     186             :       TYPE(thermostat_type), INTENT(OUT)                 :: thermostat
     187             :       TYPE(simpar_type), POINTER                         :: simpar
     188             :       TYPE(section_vals_type), POINTER                   :: section
     189             :       LOGICAL, INTENT(IN), OPTIONAL                      :: skip_region
     190             :       CHARACTER(LEN=*), INTENT(IN)                       :: label
     191             : 
     192             :       INTEGER                                            :: region
     193             :       LOGICAL                                            :: skip_region_loc
     194             :       TYPE(section_vals_type), POINTER                   :: al_section, csvr_section, gle_section, &
     195             :                                                             nose_section
     196             : 
     197         722 :       skip_region_loc = .FALSE.
     198         152 :       IF (PRESENT(skip_region)) skip_region_loc = skip_region
     199         722 :       thermostat%section => section
     200         722 :       thermostat%label = label
     201         722 :       region = do_region_global
     202             : 
     203         722 :       CALL section_vals_val_get(section, "TYPE", i_val=thermostat%type_of_thermostat)
     204         722 :       IF (.NOT. skip_region_loc) CALL section_vals_val_get(section, "REGION", i_val=region)
     205         722 :       IF (thermostat%type_of_thermostat == do_thermo_nose) THEN
     206         554 :          nose_section => section_vals_get_subs_vals(section, "NOSE")
     207         554 :          ALLOCATE (thermostat%nhc)
     208         554 :          CALL lnhc_init(thermostat%nhc, nose_section)
     209         554 :          thermostat%nhc%region = region
     210         168 :       ELSE IF (thermostat%type_of_thermostat == do_thermo_csvr) THEN
     211         160 :          csvr_section => section_vals_get_subs_vals(section, "CSVR")
     212         160 :          ALLOCATE (thermostat%csvr)
     213         160 :          CALL csvr_init(thermostat%csvr, simpar, csvr_section)
     214         160 :          thermostat%csvr%region = region
     215           8 :       ELSE IF (thermostat%type_of_thermostat == do_thermo_al) THEN
     216           4 :          al_section => section_vals_get_subs_vals(section, "AD_LANGEVIN")
     217           4 :          ALLOCATE (thermostat%al)
     218           4 :          CALL al_init(thermostat%al, simpar, al_section)
     219           4 :          thermostat%al%region = region
     220           4 :       ELSE IF (thermostat%type_of_thermostat == do_thermo_gle) THEN
     221           4 :          gle_section => section_vals_get_subs_vals(section, "GLE")
     222           4 :          ALLOCATE (thermostat%gle)
     223             :          CALL gle_init(thermostat%gle, dt=simpar%dt, temp=simpar%temp_ext, &
     224           4 :                        section=gle_section)
     225           4 :          thermostat%gle%region = region
     226           4 :          CPASSERT(region == do_region_massive)
     227             :       END IF
     228             : 
     229         722 :    END SUBROUTINE create_thermostat_type
     230             : 
     231             : ! **************************************************************************************************
     232             : !> \brief ...
     233             : !> \param thermostat_info ...
     234             : !> \par History
     235             : !>      10.2007 created [tlaino]
     236             : !> \author Teodoro Laino
     237             : ! **************************************************************************************************
     238        7184 :    SUBROUTINE release_thermostat_info(thermostat_info)
     239             :       TYPE(thermostat_info_type), INTENT(INOUT)          :: thermostat_info
     240             : 
     241        7184 :       IF (ASSOCIATED(thermostat_info%map_loc_thermo_gen)) THEN
     242          32 :          DEALLOCATE (thermostat_info%map_loc_thermo_gen)
     243             :       END IF
     244             : 
     245        7184 :    END SUBROUTINE release_thermostat_info
     246             : 
     247             : ! **************************************************************************************************
     248             : !> \brief ...
     249             : !> \param thermostat ...
     250             : !> \par History
     251             : !>      09.2007 created [tlaino]
     252             : !> \author Teodoro Laino
     253             : ! **************************************************************************************************
     254         722 :    SUBROUTINE release_thermostat_type(thermostat)
     255             :       TYPE(thermostat_type), INTENT(INOUT)               :: thermostat
     256             : 
     257         722 :       NULLIFY (thermostat%section)
     258         722 :       IF (ASSOCIATED(thermostat%nhc)) THEN
     259         554 :          CALL lnhc_dealloc(thermostat%nhc)
     260             :       END IF
     261         722 :       IF (ASSOCIATED(thermostat%csvr)) THEN
     262         160 :          CALL csvr_dealloc(thermostat%csvr)
     263             :       END IF
     264         722 :       IF (ASSOCIATED(thermostat%al)) THEN
     265           4 :          CALL al_dealloc(thermostat%al)
     266             :       END IF
     267         722 :       IF (ASSOCIATED(thermostat%gle)) THEN
     268           4 :          CALL gle_dealloc(thermostat%gle)
     269             :       END IF
     270             : 
     271         722 :    END SUBROUTINE release_thermostat_type
     272             : 
     273             : ! **************************************************************************************************
     274             : !> \brief access internal structures of thermostats
     275             : !> \param thermostats ...
     276             : !> \param dt_fact ...
     277             : !> \par History
     278             : !>      10.2008 created [tlaino]
     279             : !> \author Teodoro Laino [tlaino] - University of Zurich
     280             : ! **************************************************************************************************
     281         240 :    SUBROUTINE set_thermostats(thermostats, dt_fact)
     282             :       TYPE(thermostats_type), POINTER                    :: thermostats
     283             :       REAL(KIND=dp), INTENT(IN), OPTIONAL                :: dt_fact
     284             : 
     285         240 :       IF (ASSOCIATED(thermostats)) THEN
     286         240 :          IF (PRESENT(dt_fact)) THEN
     287             :             ! Particles
     288             : !cjm
     289         240 :             IF (ASSOCIATED(thermostats%thermostat_fast)) THEN
     290           0 :                SELECT CASE (thermostats%thermostat_fast%type_of_thermostat)
     291             :                CASE (do_thermo_nose)
     292           0 :                   thermostats%thermostat_fast%nhc%dt_fact = dt_fact
     293             :                END SELECT
     294             :             END IF
     295         240 :             IF (ASSOCIATED(thermostats%thermostat_slow)) THEN
     296           0 :                SELECT CASE (thermostats%thermostat_slow%type_of_thermostat)
     297             :                CASE (do_thermo_nose)
     298           0 :                   thermostats%thermostat_slow%nhc%dt_fact = dt_fact
     299             :                END SELECT
     300             :             END IF
     301             : !cjm
     302         240 :             IF (ASSOCIATED(thermostats%thermostat_part)) THEN
     303         400 :                SELECT CASE (thermostats%thermostat_part%type_of_thermostat)
     304             :                CASE (do_thermo_nose)
     305         200 :                   thermostats%thermostat_part%nhc%dt_fact = dt_fact
     306             :                CASE (do_thermo_csvr)
     307           0 :                   thermostats%thermostat_part%csvr%dt_fact = dt_fact
     308             :                CASE (do_thermo_al)
     309           0 :                   thermostats%thermostat_part%al%dt_fact = dt_fact
     310             :                CASE (do_thermo_gle)
     311         200 :                   thermostats%thermostat_part%gle%dt_fact = dt_fact
     312             :                END SELECT
     313             :             END IF
     314             :             ! Coefficients
     315         240 :             IF (ASSOCIATED(thermostats%thermostat_coef)) THEN
     316           0 :                SELECT CASE (thermostats%thermostat_coef%type_of_thermostat)
     317             :                CASE (do_thermo_nose)
     318           0 :                   thermostats%thermostat_coef%nhc%dt_fact = dt_fact
     319             :                CASE (do_thermo_csvr)
     320           0 :                   thermostats%thermostat_coef%csvr%dt_fact = dt_fact
     321             :                END SELECT
     322             :             END IF
     323             :             ! Shell
     324         240 :             IF (ASSOCIATED(thermostats%thermostat_shell)) THEN
     325          40 :                SELECT CASE (thermostats%thermostat_shell%type_of_thermostat)
     326             :                CASE (do_thermo_nose)
     327           0 :                   thermostats%thermostat_shell%nhc%dt_fact = dt_fact
     328             :                CASE (do_thermo_csvr)
     329          40 :                   thermostats%thermostat_shell%csvr%dt_fact = dt_fact
     330             :                END SELECT
     331             :             END IF
     332             :             ! Baro
     333         240 :             IF (ASSOCIATED(thermostats%thermostat_baro)) THEN
     334         400 :                SELECT CASE (thermostats%thermostat_baro%type_of_thermostat)
     335             :                CASE (do_thermo_nose)
     336         200 :                   thermostats%thermostat_baro%nhc%dt_fact = dt_fact
     337             :                CASE (do_thermo_csvr)
     338         200 :                   thermostats%thermostat_baro%csvr%dt_fact = dt_fact
     339             :                END SELECT
     340             :             END IF
     341             :          END IF
     342             :       END IF
     343         240 :    END SUBROUTINE set_thermostats
     344             : 
     345           0 : END MODULE thermostat_types