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             : !> \par History
      10             : !>      give the md_env its own para_env Joost VandeVondele 07.2003
      11             : !>      Teodoro Laino - 09.2007 - University of Zurich - generalizing thermostats
      12             : !>                                and barostats
      13             : !> \author CJM SEPT-12-02
      14             : ! **************************************************************************************************
      15             : MODULE md_environment_types
      16             :    USE averages_types,                  ONLY: average_quantities_type,&
      17             :                                               create_averages,&
      18             :                                               release_averages,&
      19             :                                               retain_averages
      20             :    USE barostat_types,                  ONLY: barostat_type,&
      21             :                                               release_barostat_type
      22             :    USE cell_types,                      ONLY: cell_type
      23             :    USE extended_system_types,           ONLY: npt_info_type
      24             :    USE force_env_types,                 ONLY: force_env_release,&
      25             :                                               force_env_retain,&
      26             :                                               force_env_type
      27             :    USE free_energy_types,               ONLY: fe_env_release,&
      28             :                                               free_energy_type
      29             :    USE input_constants,                 ONLY: do_thermo_al,&
      30             :                                               langevin_ensemble
      31             :    USE input_section_types,             ONLY: section_vals_get_subs_vals,&
      32             :                                               section_vals_type
      33             :    USE kinds,                           ONLY: dp
      34             :    USE md_ener_types,                   ONLY: md_ener_type,&
      35             :                                               release_md_ener
      36             :    USE message_passing,                 ONLY: mp_para_env_release,&
      37             :                                               mp_para_env_type
      38             :    USE reftraj_types,                   ONLY: reftraj_type,&
      39             :                                               release_reftraj
      40             :    USE simpar_types,                    ONLY: simpar_type
      41             :    USE thermal_region_types,            ONLY: release_thermal_regions,&
      42             :                                               thermal_regions_type
      43             :    USE thermostat_types,                ONLY: release_thermostats,&
      44             :                                               thermostat_type,&
      45             :                                               thermostats_type
      46             : #include "../base/base_uses.f90"
      47             : 
      48             :    IMPLICIT NONE
      49             : 
      50             :    PRIVATE
      51             : 
      52             : ! **************************************************************************************************
      53             :    TYPE md_environment_type
      54             :       ! para_env is the parallel environment of the MD,  i.e. the systems
      55             :       ! that are dealt with by the integrator e.g in the PIMD this could
      56             :       ! be parent of every bead.
      57             :       PRIVATE
      58             :       LOGICAL                                    :: init = .FALSE., first_time = .FALSE., ehrenfest_md = .FALSE.
      59             :       INTEGER, POINTER                           :: itimes => NULL()
      60             :       REAL(KIND=dp), POINTER                     :: used_time => NULL(), t => NULL()
      61             :       REAL(KIND=dp), POINTER                     :: constant => NULL()
      62             :       TYPE(mp_para_env_type), POINTER            :: para_env => NULL()
      63             :       TYPE(cell_type), POINTER                   :: cell => NULL()
      64             :       TYPE(force_env_type), POINTER              :: force_env => NULL()
      65             :       TYPE(md_ener_type), POINTER                :: md_ener => NULL()
      66             :       TYPE(thermostats_type), POINTER            :: thermostats => NULL()
      67             :       TYPE(barostat_type), POINTER               :: barostat => NULL()
      68             :       TYPE(reftraj_type), POINTER                :: reftraj => NULL()
      69             :       TYPE(free_energy_type), POINTER           :: fe_env => NULL()
      70             :       TYPE(simpar_type), POINTER                 :: simpar => NULL()
      71             :       TYPE(average_quantities_type), POINTER     :: averages => NULL()
      72             :       TYPE(thermal_regions_type), POINTER        :: thermal_regions => NULL()
      73             :    END TYPE md_environment_type
      74             : 
      75             :    ! *** Public subroutines and data types ***
      76             :    PUBLIC :: md_environment_type, set_md_env, get_md_env, md_env_create, &
      77             :              md_env_release, need_per_atom_wiener_process
      78             : 
      79             :    ! *** Global parameters ***
      80             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'md_environment_types'
      81             : 
      82             : CONTAINS
      83             : 
      84             : ! **************************************************************************************************
      85             : !> \brief Creates MD environment
      86             : !>      Purpose: Initialise the integrator environment.
      87             : !>      retain the para_env for this environment (should be used for parallel
      88             : !>      communications)
      89             : !> \param md_env the force environment to retain
      90             : !> \param md_section ...
      91             : !> \param para_env ...
      92             : !> \param force_env ...
      93             : ! **************************************************************************************************
      94        1792 :    SUBROUTINE md_env_create(md_env, md_section, para_env, force_env)
      95             :       TYPE(md_environment_type), INTENT(OUT)             :: md_env
      96             :       TYPE(section_vals_type), POINTER                   :: md_section
      97             :       TYPE(mp_para_env_type), POINTER                    :: para_env
      98             :       TYPE(force_env_type), POINTER                      :: force_env
      99             : 
     100             :       TYPE(section_vals_type), POINTER                   :: averages_section
     101             : 
     102        1792 :       md_env%para_env => para_env
     103        1792 :       CALL md_env%para_env%retain()
     104        1792 :       ALLOCATE (md_env%itimes)
     105        1792 :       ALLOCATE (md_env%constant)
     106        1792 :       ALLOCATE (md_env%used_time)
     107        1792 :       ALLOCATE (md_env%t)
     108        1792 :       md_env%itimes = -1
     109        1792 :       md_env%constant = 0.0_dp
     110        1792 :       md_env%used_time = 0.0_dp
     111        1792 :       md_env%t = 0.0_dp
     112        1792 :       md_env%init = .TRUE.
     113        1792 :       md_env%first_time = .TRUE.
     114        1792 :       md_env%ehrenfest_md = .FALSE.
     115        1792 :       averages_section => section_vals_get_subs_vals(md_section, "AVERAGES")
     116        1792 :       CALL create_averages(md_env%averages, averages_section, force_env=force_env)
     117             : 
     118        1792 :    END SUBROUTINE md_env_create
     119             : 
     120             : ! **************************************************************************************************
     121             : !> \brief releases the given md env
     122             : !> \param md_env the md environment to release
     123             : !> \par History
     124             : !>      04.2003 created [fawzi]
     125             : !> \author fawzi
     126             : ! **************************************************************************************************
     127        1792 :    SUBROUTINE md_env_release(md_env)
     128             :       TYPE(md_environment_type), INTENT(INOUT)           :: md_env
     129             : 
     130        1792 :       CALL fe_env_release(md_env%fe_env)
     131        1792 :       CALL mp_para_env_release(md_env%para_env)
     132        1792 :       DEALLOCATE (md_env%itimes)
     133        1792 :       DEALLOCATE (md_env%constant)
     134        1792 :       DEALLOCATE (md_env%used_time)
     135        1792 :       DEALLOCATE (md_env%t)
     136             : 
     137        1792 :       NULLIFY (md_env%cell)
     138        1792 :       NULLIFY (md_env%simpar)
     139        1792 :       CALL release_barostat_type(md_env%barostat)
     140        1792 :       IF (ASSOCIATED(md_env%thermostats)) THEN
     141         544 :          CALL release_thermostats(md_env%thermostats)
     142         544 :          DEALLOCATE (md_env%thermostats)
     143             :       END IF
     144        1792 :       IF (ASSOCIATED(md_env%reftraj)) THEN
     145          38 :          CALL release_reftraj(md_env%reftraj)
     146          38 :          DEALLOCATE (md_env%reftraj)
     147             :       END IF
     148        1792 :       IF (ASSOCIATED(md_env%md_ener)) THEN
     149        1792 :          CALL release_md_ener(md_env%md_ener)
     150        1792 :          DEALLOCATE (md_env%md_ener)
     151             :       END IF
     152        1792 :       CALL force_env_release(md_env%force_env)
     153        1792 :       CALL release_averages(md_env%averages)
     154        1792 :       IF (ASSOCIATED(md_env%thermal_regions)) THEN
     155          14 :          CALL release_thermal_regions(md_env%thermal_regions)
     156          14 :          DEALLOCATE (md_env%thermal_regions)
     157             :       END IF
     158             : 
     159        1792 :    END SUBROUTINE md_env_release
     160             : 
     161             : ! **************************************************************************************************
     162             : !> \brief get components of MD environment type
     163             : !> \param md_env the force environment to retain
     164             : !> \param itimes ...
     165             : !> \param constant ...
     166             : !> \param used_time ...
     167             : !> \param cell ...
     168             : !> \param simpar ...
     169             : !> \param npt ...
     170             : !> \param force_env ...
     171             : !> \param para_env ...
     172             : !> \param reftraj ...
     173             : !> \param t ...
     174             : !> \param init ...
     175             : !> \param first_time ...
     176             : !> \param fe_env ...
     177             : !> \param thermostats ...
     178             : !> \param barostat ...
     179             : !> \param thermostat_coeff ...
     180             : !> \param thermostat_part ...
     181             : !> \param thermostat_shell ...
     182             : !> \param thermostat_baro ...
     183             : !> \param thermostat_fast ...
     184             : !> \param thermostat_slow ...
     185             : !> \param md_ener ...
     186             : !> \param averages ...
     187             : !> \param thermal_regions ...
     188             : !> \param ehrenfest_md ...
     189             : ! **************************************************************************************************
     190      539847 :    SUBROUTINE get_md_env(md_env, itimes, constant, used_time, cell, simpar, npt, &
     191             :                          force_env, para_env, reftraj, t, init, first_time, fe_env, thermostats, barostat, &
     192             :                          thermostat_coeff, thermostat_part, thermostat_shell, thermostat_baro, &
     193             :                          thermostat_fast, thermostat_slow, md_ener, averages, &
     194             :                          thermal_regions, ehrenfest_md)
     195             : 
     196             :       TYPE(md_environment_type), INTENT(IN)              :: md_env
     197             :       INTEGER, OPTIONAL, POINTER                         :: itimes
     198             :       REAL(KIND=dp), OPTIONAL, POINTER                   :: constant, used_time
     199             :       TYPE(cell_type), OPTIONAL, POINTER                 :: cell
     200             :       TYPE(simpar_type), OPTIONAL, POINTER               :: simpar
     201             :       TYPE(npt_info_type), OPTIONAL, POINTER             :: npt(:, :)
     202             :       TYPE(force_env_type), OPTIONAL, POINTER            :: force_env
     203             :       TYPE(mp_para_env_type), OPTIONAL, POINTER          :: para_env
     204             :       TYPE(reftraj_type), OPTIONAL, POINTER              :: reftraj
     205             :       REAL(KIND=dp), OPTIONAL, POINTER                   :: t
     206             :       LOGICAL, OPTIONAL                                  :: init, first_time
     207             :       TYPE(free_energy_type), OPTIONAL, POINTER          :: fe_env
     208             :       TYPE(thermostats_type), OPTIONAL, POINTER          :: thermostats
     209             :       TYPE(barostat_type), OPTIONAL, POINTER             :: barostat
     210             :       TYPE(thermostat_type), OPTIONAL, POINTER           :: thermostat_coeff, thermostat_part, &
     211             :                                                             thermostat_shell, thermostat_baro, &
     212             :                                                             thermostat_fast, thermostat_slow
     213             :       TYPE(md_ener_type), OPTIONAL, POINTER              :: md_ener
     214             :       TYPE(average_quantities_type), OPTIONAL, POINTER   :: averages
     215             :       TYPE(thermal_regions_type), OPTIONAL, POINTER      :: thermal_regions
     216             :       LOGICAL, OPTIONAL                                  :: ehrenfest_md
     217             : 
     218      539847 :       IF (PRESENT(itimes)) itimes => md_env%itimes
     219      539847 :       IF (PRESENT(fe_env)) fe_env => md_env%fe_env
     220      539847 :       IF (PRESENT(constant)) constant => md_env%constant
     221      539847 :       IF (PRESENT(used_time)) used_time => md_env%used_time
     222      539847 :       IF (PRESENT(t)) t => md_env%t
     223      539847 :       IF (PRESENT(cell)) cell => md_env%cell
     224      539847 :       IF (PRESENT(simpar)) simpar => md_env%simpar
     225      539847 :       IF (PRESENT(thermostats)) thermostats => md_env%thermostats
     226      539847 :       IF (PRESENT(barostat)) barostat => md_env%barostat
     227             :       IF (PRESENT(thermostat_part) .OR. PRESENT(thermostat_coeff) .OR. &
     228             :           PRESENT(thermostat_baro) .OR. PRESENT(thermostat_shell) .OR. &
     229      539847 :           PRESENT(thermostat_fast) .OR. PRESENT(thermostat_slow)) THEN
     230       90312 :          IF (ASSOCIATED(md_env%thermostats)) THEN
     231       21964 :             IF (PRESENT(thermostat_part)) THEN
     232       21548 :                thermostat_part => md_env%thermostats%thermostat_part
     233             :             END IF
     234       21964 :             IF (PRESENT(thermostat_coeff)) THEN
     235       15660 :                thermostat_coeff => md_env%thermostats%thermostat_coef
     236             :             END IF
     237       21964 :             IF (PRESENT(thermostat_shell)) THEN
     238       21964 :                thermostat_shell => md_env%thermostats%thermostat_shell
     239             :             END IF
     240       21964 :             IF (PRESENT(thermostat_fast)) THEN
     241           0 :                thermostat_fast => md_env%thermostats%thermostat_fast
     242             :             END IF
     243       21964 :             IF (PRESENT(thermostat_slow)) THEN
     244           0 :                thermostat_slow => md_env%thermostats%thermostat_slow
     245             :             END IF
     246       21964 :             IF (PRESENT(thermostat_baro)) THEN
     247        6128 :                thermostat_baro => md_env%thermostats%thermostat_baro
     248             :             END IF
     249             :          END IF
     250             :       END IF
     251      539847 :       IF (PRESENT(npt)) THEN
     252       10774 :          IF (ASSOCIATED(md_env%barostat)) THEN
     253        5648 :             npt => md_env%barostat%npt
     254             :          END IF
     255             :       END IF
     256      539847 :       IF (PRESENT(averages)) averages => md_env%averages
     257      539847 :       IF (PRESENT(force_env)) force_env => md_env%force_env
     258      539847 :       IF (PRESENT(para_env)) para_env => md_env%para_env
     259      539847 :       IF (PRESENT(reftraj)) reftraj => md_env%reftraj
     260      539847 :       IF (PRESENT(md_ener)) md_ener => md_env%md_ener
     261      539847 :       IF (PRESENT(init)) init = md_env%init
     262      539847 :       IF (PRESENT(first_time)) first_time = md_env%first_time
     263      539847 :       IF (PRESENT(ehrenfest_md)) ehrenfest_md = md_env%ehrenfest_md
     264      539847 :       IF (PRESENT(thermal_regions)) thermal_regions => md_env%thermal_regions
     265             : 
     266      539847 :    END SUBROUTINE get_md_env
     267             : 
     268             : ! **************************************************************************************************
     269             : !> \brief Set the integrator environment to the correct program.
     270             : !> \param md_env the force environment to retain
     271             : !> \param itimes ...
     272             : !> \param constant ...
     273             : !> \param cell ...
     274             : !> \param simpar ...
     275             : !> \param fe_env ...
     276             : !> \param force_env ...
     277             : !> \param para_env ...
     278             : !> \param init ...
     279             : !> \param first_time ...
     280             : !> \param thermostats ...
     281             : !> \param barostat ...
     282             : !> \param reftraj ...
     283             : !> \param md_ener ...
     284             : !> \param averages ...
     285             : !> \param thermal_regions ...
     286             : !> \param ehrenfest_md ...
     287             : ! **************************************************************************************************
     288       52779 :    SUBROUTINE set_md_env(md_env, itimes, constant, cell, simpar, fe_env, force_env, &
     289             :                          para_env, init, first_time, thermostats, barostat, reftraj, md_ener, averages, &
     290             :                          thermal_regions, ehrenfest_md)
     291             : 
     292             :       TYPE(md_environment_type), INTENT(INOUT)           :: md_env
     293             :       INTEGER, OPTIONAL, POINTER                         :: itimes
     294             :       REAL(KIND=dp), OPTIONAL, POINTER                   :: constant
     295             :       TYPE(cell_type), OPTIONAL, POINTER                 :: cell
     296             :       TYPE(simpar_type), OPTIONAL, POINTER               :: simpar
     297             :       TYPE(free_energy_type), OPTIONAL, POINTER          :: fe_env
     298             :       TYPE(force_env_type), OPTIONAL, POINTER            :: force_env
     299             :       TYPE(mp_para_env_type), OPTIONAL, POINTER          :: para_env
     300             :       LOGICAL, OPTIONAL                                  :: init, first_time
     301             :       TYPE(thermostats_type), OPTIONAL, POINTER          :: thermostats
     302             :       TYPE(barostat_type), OPTIONAL, POINTER             :: barostat
     303             :       TYPE(reftraj_type), OPTIONAL, POINTER              :: reftraj
     304             :       TYPE(md_ener_type), OPTIONAL, POINTER              :: md_ener
     305             :       TYPE(average_quantities_type), OPTIONAL, POINTER   :: averages
     306             :       TYPE(thermal_regions_type), OPTIONAL, POINTER      :: thermal_regions
     307             :       LOGICAL, OPTIONAL                                  :: ehrenfest_md
     308             : 
     309       52779 :       IF (PRESENT(init)) md_env%init = init
     310       52779 :       IF (PRESENT(first_time)) md_env%first_time = first_time
     311       52779 :       IF (PRESENT(ehrenfest_md)) md_env%ehrenfest_md = ehrenfest_md
     312       52779 :       IF (PRESENT(cell)) md_env%cell => cell
     313       52779 :       IF (PRESENT(barostat)) THEN
     314        1792 :          IF (ASSOCIATED(md_env%barostat)) THEN
     315           0 :          IF (.NOT. ASSOCIATED(md_env%barostat, barostat)) THEN
     316           0 :             CALL release_barostat_type(md_env%barostat)
     317             :          END IF
     318             :          END IF
     319        1792 :          md_env%barostat => barostat
     320             :       END IF
     321       52779 :       IF (PRESENT(thermostats)) THEN
     322        1792 :          IF (ASSOCIATED(md_env%thermostats)) THEN
     323           0 :          IF (.NOT. ASSOCIATED(md_env%thermostats, thermostats)) THEN
     324           0 :             CALL release_thermostats(md_env%thermostats)
     325           0 :             DEALLOCATE (md_env%thermostats)
     326             :          END IF
     327             :          END IF
     328        1792 :          md_env%thermostats => thermostats
     329             :       END IF
     330       52779 :       IF (PRESENT(simpar)) md_env%simpar => simpar
     331       52779 :       IF (PRESENT(itimes)) md_env%itimes => itimes
     332       52779 :       IF (PRESENT(fe_env)) md_env%fe_env => fe_env
     333       52779 :       IF (PRESENT(constant)) md_env%constant => constant
     334       52779 :       IF (PRESENT(para_env)) md_env%para_env => para_env
     335       52779 :       IF (PRESENT(force_env)) THEN
     336        1792 :          IF (ASSOCIATED(force_env)) THEN
     337        1792 :             CALL force_env_retain(force_env)
     338             :          END IF
     339        1792 :          IF (ASSOCIATED(md_env%force_env)) THEN
     340           0 :             CALL force_env_release(md_env%force_env)
     341             :          END IF
     342        1792 :          md_env%force_env => force_env
     343             :       END IF
     344       52779 :       IF (PRESENT(reftraj)) THEN
     345          38 :          IF (ASSOCIATED(md_env%reftraj)) THEN
     346           0 :          IF (.NOT. ASSOCIATED(md_env%reftraj, reftraj)) THEN
     347           0 :             CALL release_reftraj(md_env%reftraj)
     348           0 :             DEALLOCATE (md_env%reftraj)
     349             :          END IF
     350             :          END IF
     351          38 :          md_env%reftraj => reftraj
     352             :       END IF
     353       52779 :       IF (PRESENT(md_ener)) THEN
     354        1792 :          IF (ASSOCIATED(md_env%md_ener)) THEN
     355           0 :             IF (.NOT. ASSOCIATED(md_env%md_ener, md_ener)) THEN
     356           0 :                CALL release_md_ener(md_env%md_ener)
     357           0 :                DEALLOCATE (md_env%md_ener)
     358             :             END IF
     359             :          END IF
     360        1792 :          md_env%md_ener => md_ener
     361             :       END IF
     362       52779 :       IF (PRESENT(averages)) THEN
     363          20 :          CALL release_averages(md_env%averages)
     364          20 :          CALL retain_averages(averages)
     365          20 :          md_env%averages => averages
     366             :       END IF
     367       52779 :       IF (PRESENT(thermal_regions)) THEN
     368        1792 :          IF (ASSOCIATED(md_env%thermal_regions)) THEN
     369           0 :             IF (.NOT. ASSOCIATED(md_env%thermal_regions, thermal_regions)) THEN
     370           0 :                CALL release_thermal_regions(md_env%thermal_regions)
     371           0 :                DEALLOCATE (md_env%thermal_regions)
     372             :             END IF
     373             :          END IF
     374        1792 :          md_env%thermal_regions => thermal_regions
     375             :       END IF
     376             : 
     377       52779 :    END SUBROUTINE set_md_env
     378             : 
     379             : ! **************************************************************************************************
     380             : !> \brief ...
     381             : !> \param md_env ...
     382             : !> \return ...
     383             : !> \par History
     384             : !>      02.2012 created [noamb]
     385             : !> \author Noam Bernstein
     386             : ! **************************************************************************************************
     387        1836 :    PURE FUNCTION need_per_atom_wiener_process(md_env)
     388             :       TYPE(md_environment_type), INTENT(IN)              :: md_env
     389             :       LOGICAL                                            :: need_per_atom_wiener_process
     390             : 
     391             : ! return value
     392             : ! check for Langevin ensemble
     393             : 
     394        1836 :       need_per_atom_wiener_process = (md_env%simpar%ensemble == langevin_ensemble)
     395        1836 :       IF (need_per_atom_wiener_process) RETURN
     396             : 
     397             :       ! check for adaptive-Langevin thermostat
     398        1752 :       IF (.NOT. ASSOCIATED(md_env%thermostats)) RETURN
     399         548 :       IF (.NOT. ASSOCIATED(md_env%thermostats%thermostat_part)) RETURN
     400         532 :       need_per_atom_wiener_process = (md_env%thermostats%thermostat_part%type_of_thermostat == do_thermo_al)
     401             : 
     402         532 :    END FUNCTION need_per_atom_wiener_process
     403             : 
     404           0 : END MODULE md_environment_types