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 Teodoro Laino [tlaino] 10.2007- University of Zurich
      10             : ! **************************************************************************************************
      11             : MODULE al_system_mapping
      12             : 
      13             :    USE al_system_types,                 ONLY: al_system_type,&
      14             :                                               al_thermo_create
      15             :    USE distribution_1d_types,           ONLY: distribution_1d_type
      16             :    USE extended_system_types,           ONLY: map_info_type
      17             :    USE input_constants,                 ONLY: &
      18             :         do_thermo_communication, do_thermo_no_communication, isokin_ensemble, langevin_ensemble, &
      19             :         npe_f_ensemble, npe_i_ensemble, nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, &
      20             :         npt_f_ensemble, npt_i_ensemble, npt_ia_ensemble, nve_ensemble, nvt_ensemble, &
      21             :         reftraj_ensemble
      22             :    USE kinds,                           ONLY: dp
      23             :    USE message_passing,                 ONLY: mp_para_env_type
      24             :    USE molecule_kind_types,             ONLY: molecule_kind_type
      25             :    USE molecule_types,                  ONLY: global_constraint_type,&
      26             :                                               molecule_type
      27             :    USE simpar_types,                    ONLY: simpar_type
      28             :    USE thermostat_mapping,              ONLY: thermostat_mapping_region
      29             :    USE thermostat_types,                ONLY: thermostat_info_type
      30             : #include "../../base/base_uses.f90"
      31             : 
      32             :    IMPLICIT NONE
      33             : 
      34             :    PRIVATE
      35             : 
      36             :    ! *** Global parameters ***
      37             : 
      38             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'al_system_mapping'
      39             : 
      40             :    PUBLIC :: al_to_particle_mapping
      41             : 
      42             : CONTAINS
      43             : 
      44             : ! **************************************************************************************************
      45             : !> \brief Creates the thermostatting maps
      46             : !> \param thermostat_info ...
      47             : !> \param simpar ...
      48             : !> \param local_molecules ...
      49             : !> \param molecule_set ...
      50             : !> \param molecule_kind_set ...
      51             : !> \param al ...
      52             : !> \param para_env ...
      53             : !> \param gci ...
      54             : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
      55             : ! **************************************************************************************************
      56           4 :    SUBROUTINE al_to_particle_mapping(thermostat_info, simpar, local_molecules, &
      57             :                                      molecule_set, molecule_kind_set, al, para_env, gci)
      58             : 
      59             :       TYPE(thermostat_info_type), POINTER                :: thermostat_info
      60             :       TYPE(simpar_type), POINTER                         :: simpar
      61             :       TYPE(distribution_1d_type), POINTER                :: local_molecules
      62             :       TYPE(molecule_type), POINTER                       :: molecule_set(:)
      63             :       TYPE(molecule_kind_type), POINTER                  :: molecule_kind_set(:)
      64             :       TYPE(al_system_type), POINTER                      :: al
      65             :       TYPE(mp_para_env_type), POINTER                    :: para_env
      66             :       TYPE(global_constraint_type), POINTER              :: gci
      67             : 
      68             :       INTEGER                                            :: i, imap, j, natoms_local, &
      69             :                                                             sum_of_thermostats
      70           4 :       INTEGER, DIMENSION(:), POINTER                     :: deg_of_freedom, massive_atom_list
      71             :       REAL(KIND=dp)                                      :: fac
      72             :       TYPE(map_info_type), POINTER                       :: map_info
      73             : 
      74           4 :       NULLIFY (massive_atom_list, deg_of_freedom)
      75           4 :       SELECT CASE (simpar%ensemble)
      76             :       CASE DEFAULT
      77           0 :          CPABORT('Unknown ensemble!')
      78             :       CASE (nve_ensemble, isokin_ensemble, npe_f_ensemble, npe_i_ensemble, nph_uniaxial_ensemble, &
      79             :             nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
      80           0 :          CPABORT('Never reach this point!')
      81             :       CASE (nvt_ensemble, npt_i_ensemble, npt_f_ensemble, npt_ia_ensemble)
      82             : 
      83             :          CALL setup_al_thermostat(al, thermostat_info, deg_of_freedom, &
      84             :                                   massive_atom_list, molecule_kind_set, local_molecules, molecule_set, &
      85           4 :                                   para_env, natoms_local, simpar, sum_of_thermostats, gci)
      86             : 
      87             :          ! Sum up the number of degrees of freedom on each thermostat.
      88             :          ! first: initialize the target
      89           4 :          map_info => al%map_info
      90       49597 :          map_info%s_kin = 0.0_dp
      91          16 :          DO i = 1, 3
      92       49609 :             DO j = 1, natoms_local
      93       49605 :                map_info%p_kin(i, j)%point = map_info%p_kin(i, j)%point + 1
      94             :             END DO
      95             :          END DO
      96             : 
      97             :          ! If thermostats are replicated but molecules distributed, we have to
      98             :          ! sum s_kin over all processors
      99           4 :          IF (map_info%dis_type == do_thermo_communication) CALL para_env%sum(map_info%s_kin)
     100             : 
     101             :          ! We know the total number of system thermostats.
     102           4 :          IF ((sum_of_thermostats == 1) .AND. (map_info%dis_type /= do_thermo_no_communication)) THEN
     103           0 :             fac = map_info%s_kin(1) - deg_of_freedom(1) - simpar%nfree_rot_transl
     104           0 :             IF (fac == 0.0_dp) THEN
     105           0 :                CPABORT('Zero degrees of freedom. Nothing to thermalize!')
     106             :             END IF
     107           0 :             al%nvt(1)%nkt = simpar%temp_ext*fac
     108           0 :             al%nvt(1)%degrees_of_freedom = FLOOR(fac)
     109             :          ELSE
     110       49597 :             DO i = 1, al%loc_num_al
     111       49593 :                imap = map_info%map_index(i)
     112       49593 :                fac = (map_info%s_kin(imap) - deg_of_freedom(i))
     113       49593 :                al%nvt(i)%nkt = simpar%temp_ext*fac
     114       49597 :                al%nvt(i)%degrees_of_freedom = FLOOR(fac)
     115             :             END DO
     116             :          END IF
     117             : 
     118           4 :          DEALLOCATE (deg_of_freedom)
     119           8 :          DEALLOCATE (massive_atom_list)
     120             :       END SELECT
     121             : 
     122           4 :    END SUBROUTINE al_to_particle_mapping
     123             : 
     124             : ! **************************************************************************************************
     125             : !> \brief Main general setup for AD_LANGEVIN thermostats
     126             : !> \param al ...
     127             : !> \param thermostat_info ...
     128             : !> \param deg_of_freedom ...
     129             : !> \param massive_atom_list ...
     130             : !> \param molecule_kind_set ...
     131             : !> \param local_molecules ...
     132             : !> \param molecule_set ...
     133             : !> \param para_env ...
     134             : !> \param natoms_local ...
     135             : !> \param simpar ...
     136             : !> \param sum_of_thermostats ...
     137             : !> \param gci ...
     138             : !> \param shell ...
     139             : !> \author Teodoro Laino [tlaino] - University of Zurich - 10.2007
     140             : ! **************************************************************************************************
     141           8 :    SUBROUTINE setup_al_thermostat(al, thermostat_info, deg_of_freedom, &
     142             :                                   massive_atom_list, molecule_kind_set, local_molecules, molecule_set, &
     143             :                                   para_env, natoms_local, simpar, sum_of_thermostats, gci, shell)
     144             : 
     145             :       TYPE(al_system_type), POINTER                      :: al
     146             :       TYPE(thermostat_info_type), POINTER                :: thermostat_info
     147             :       INTEGER, DIMENSION(:), POINTER                     :: deg_of_freedom, massive_atom_list
     148             :       TYPE(molecule_kind_type), POINTER                  :: molecule_kind_set(:)
     149             :       TYPE(distribution_1d_type), POINTER                :: local_molecules
     150             :       TYPE(molecule_type), POINTER                       :: molecule_set(:)
     151             :       TYPE(mp_para_env_type), POINTER                    :: para_env
     152             :       INTEGER, INTENT(OUT)                               :: natoms_local
     153             :       TYPE(simpar_type), POINTER                         :: simpar
     154             :       INTEGER, INTENT(OUT)                               :: sum_of_thermostats
     155             :       TYPE(global_constraint_type), POINTER              :: gci
     156             :       LOGICAL, INTENT(IN), OPTIONAL                      :: shell
     157             : 
     158             :       INTEGER                                            :: nkind, number, region
     159             :       LOGICAL                                            :: do_shell
     160             :       TYPE(map_info_type), POINTER                       :: map_info
     161             : 
     162           4 :       do_shell = .FALSE.
     163           4 :       IF (PRESENT(shell)) do_shell = shell
     164           4 :       map_info => al%map_info
     165             : 
     166           4 :       nkind = SIZE(molecule_kind_set)
     167           4 :       sum_of_thermostats = thermostat_info%sum_of_thermostats
     168           4 :       map_info%dis_type = thermostat_info%dis_type
     169           4 :       number = thermostat_info%number_of_thermostats
     170           4 :       region = al%region
     171             : 
     172             :       CALL thermostat_mapping_region(map_info, deg_of_freedom, massive_atom_list, &
     173             :                                      molecule_kind_set, local_molecules, molecule_set, para_env, natoms_local, &
     174             :                                      simpar, number, region, gci, do_shell, thermostat_info%map_loc_thermo_gen, &
     175           4 :                                      sum_of_thermostats)
     176             : 
     177             :       ! This is the local number of available thermostats
     178           4 :       al%loc_num_al = number
     179           4 :       al%glob_num_al = sum_of_thermostats
     180           4 :       CALL al_thermo_create(al)
     181             : 
     182           4 :    END SUBROUTINE setup_al_thermostat
     183             : 
     184             : END MODULE al_system_mapping