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             : !> \author Noam Bernstein [noamb] 02.2012
      10             : ! **************************************************************************************************
      11             : MODULE al_system_init
      12             : 
      13             :    USE al_system_mapping,               ONLY: al_to_particle_mapping
      14             :    USE al_system_types,                 ONLY: al_system_type
      15             :    USE distribution_1d_types,           ONLY: distribution_1d_type
      16             :    USE input_section_types,             ONLY: section_vals_get,&
      17             :                                               section_vals_get_subs_vals,&
      18             :                                               section_vals_type,&
      19             :                                               section_vals_val_get
      20             :    USE kinds,                           ONLY: dp
      21             :    USE message_passing,                 ONLY: mp_para_env_type
      22             :    USE molecule_kind_types,             ONLY: molecule_kind_type
      23             :    USE molecule_types,                  ONLY: global_constraint_type,&
      24             :                                               molecule_type
      25             :    USE simpar_types,                    ONLY: simpar_type
      26             :    USE thermostat_types,                ONLY: thermostat_info_type
      27             : #include "../../base/base_uses.f90"
      28             : 
      29             :    IMPLICIT NONE
      30             : 
      31             :    PRIVATE
      32             :    PUBLIC :: initialize_al_part
      33             : 
      34             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'al_system_init'
      35             : 
      36             : CONTAINS
      37             : 
      38             : ! **************************************************************************************************
      39             : !> \brief ...
      40             : !> \param thermostat_info ...
      41             : !> \param simpar ...
      42             : !> \param local_molecules ...
      43             : !> \param molecule ...
      44             : !> \param molecule_kind_set ...
      45             : !> \param para_env ...
      46             : !> \param al ...
      47             : !> \param al_section ...
      48             : !> \param gci ...
      49             : !> \author Noam Bernstein [noamb] 02.2012
      50             : ! **************************************************************************************************
      51           4 :    SUBROUTINE initialize_al_part(thermostat_info, simpar, local_molecules, &
      52             :                                  molecule, molecule_kind_set, para_env, al, al_section, &
      53             :                                  gci)
      54             : 
      55             :       TYPE(thermostat_info_type), POINTER                :: thermostat_info
      56             :       TYPE(simpar_type), POINTER                         :: simpar
      57             :       TYPE(distribution_1d_type), POINTER                :: local_molecules
      58             :       TYPE(molecule_type), POINTER                       :: molecule(:)
      59             :       TYPE(molecule_kind_type), POINTER                  :: molecule_kind_set(:)
      60             :       TYPE(mp_para_env_type), POINTER                    :: para_env
      61             :       TYPE(al_system_type), POINTER                      :: al
      62             :       TYPE(section_vals_type), POINTER                   :: al_section
      63             :       TYPE(global_constraint_type), POINTER              :: gci
      64             : 
      65             :       LOGICAL                                            :: restart
      66             : 
      67           4 :       restart = .FALSE.
      68             :       CALL al_to_particle_mapping(thermostat_info, simpar, local_molecules, &
      69           4 :                                   molecule, molecule_kind_set, al, para_env, gci)
      70             : 
      71           4 :       CALL restart_al(al, al_section, restart)
      72             : 
      73           4 :       IF (.NOT. restart) THEN
      74           4 :          CALL init_al_variables(al)
      75             :       END IF
      76             : 
      77           4 :    END SUBROUTINE initialize_al_part
      78             : 
      79             : ! **************************************************************************************************
      80             : !> \brief ...
      81             : !> \param al ...
      82             : ! **************************************************************************************************
      83           4 :    SUBROUTINE init_al_variables(al)
      84             :       TYPE(al_system_type), POINTER                      :: al
      85             : 
      86       49597 :       al%nvt(:)%mass = al%nvt(:)%nkt*al%tau_nh**2
      87       49597 :       al%nvt(:)%chi = 0.0_dp
      88           4 :    END SUBROUTINE init_al_variables
      89             : 
      90             : ! **************************************************************************************************
      91             : !> \brief ...
      92             : !> \param al ...
      93             : !> \param al_section ...
      94             : !> \param restart ...
      95             : !> \author Noam Bernstein [noamb] 02.2012
      96             : ! **************************************************************************************************
      97          12 :    SUBROUTINE restart_al(al, al_section, restart)
      98             :       TYPE(al_system_type), POINTER                      :: al
      99             :       TYPE(section_vals_type), POINTER                   :: al_section
     100             :       LOGICAL, INTENT(inout)                             :: restart
     101             : 
     102             :       INTEGER                                            :: i, my_index, n_rep
     103             :       LOGICAL                                            :: explicit
     104             :       TYPE(section_vals_type), POINTER                   :: work_section
     105             : 
     106           4 :       restart = .FALSE.
     107             : 
     108             :       ! Possibly restart the initial thermostat DOF value
     109             :       work_section => section_vals_get_subs_vals(section_vals=al_section, &
     110           4 :                                                  subsection_name="CHI")
     111           4 :       CALL section_vals_get(work_section, explicit=explicit)
     112           4 :       restart = explicit
     113           4 :       IF (explicit) THEN
     114             :          CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
     115           0 :                                    n_rep_val=n_rep)
     116           0 :          IF (n_rep == al%glob_num_al) THEN
     117           0 :             DO i = 1, al%loc_num_al
     118           0 :                my_index = al%map_info%index(i)
     119             :                CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
     120           0 :                                          i_rep_val=my_index, r_val=al%nvt(i)%chi)
     121             :             END DO
     122             :          ELSE
     123             :             CALL cp_abort(__LOCATION__, &
     124             :                           'Number pf restartable stream not equal to the number of'// &
     125           0 :                           ' total thermostats!')
     126             :          END IF
     127             :       END IF
     128             : 
     129             :       ! Possibly restart the initial thermostat mass
     130             :       work_section => section_vals_get_subs_vals(section_vals=al_section, &
     131           4 :                                                  subsection_name="MASS")
     132           4 :       CALL section_vals_get(work_section, explicit=explicit)
     133           4 :       IF (restart .NEQV. explicit) &
     134             :          CALL cp_abort(__LOCATION__, &
     135           0 :                        "You need to define both CHI and MASS sections (or none) in the AD_LANGEVIN section")
     136           4 :       restart = restart .AND. explicit
     137           4 :       IF (explicit) THEN
     138             :          CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
     139           0 :                                    n_rep_val=n_rep)
     140           0 :          IF (n_rep == al%glob_num_al) THEN
     141           0 :             DO i = 1, al%loc_num_al
     142           0 :                my_index = al%map_info%index(i)
     143             :                CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
     144           0 :                                          i_rep_val=my_index, r_val=al%nvt(i)%mass)
     145             :             END DO
     146             :          ELSE
     147             :             CALL cp_abort(__LOCATION__, &
     148             :                           'Number pf restartable stream not equal to the number of'// &
     149           0 :                           ' total thermostats!')
     150             :          END IF
     151             :       END IF
     152             : 
     153           4 :    END SUBROUTINE restart_al
     154             : 
     155             : END MODULE al_system_init