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 initialize embed environment: clone of the mixed environment
      10             : !> \author Vladimir Rybkin
      11             : ! **************************************************************************************************
      12             : MODULE embed_environment
      13             :    USE atomic_kind_types,               ONLY: atomic_kind_type
      14             :    USE cell_methods,                    ONLY: read_cell,&
      15             :                                               write_cell
      16             :    USE cell_types,                      ONLY: cell_release,&
      17             :                                               cell_type,&
      18             :                                               get_cell
      19             :    USE cp_subsys_methods,               ONLY: cp_subsys_create
      20             :    USE cp_subsys_types,                 ONLY: cp_subsys_set,&
      21             :                                               cp_subsys_type
      22             :    USE distribution_1d_types,           ONLY: distribution_1d_release,&
      23             :                                               distribution_1d_type
      24             :    USE distribution_methods,            ONLY: distribute_molecules_1d
      25             :    USE embed_types,                     ONLY: embed_env_type,&
      26             :                                               set_embed_env
      27             :    USE input_section_types,             ONLY: section_vals_get_subs_vals,&
      28             :                                               section_vals_type
      29             :    USE kinds,                           ONLY: dp
      30             :    USE message_passing,                 ONLY: mp_para_env_type
      31             :    USE molecule_kind_types,             ONLY: molecule_kind_type,&
      32             :                                               write_molecule_kind_set
      33             :    USE molecule_types,                  ONLY: molecule_type
      34             :    USE particle_types,                  ONLY: particle_type
      35             : #include "./base/base_uses.f90"
      36             : 
      37             :    IMPLICIT NONE
      38             : 
      39             :    PRIVATE
      40             : 
      41             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'embed_environment'
      42             :    PUBLIC :: embed_init
      43             : 
      44             : CONTAINS
      45             : 
      46             : ! **************************************************************************************************
      47             : !> \brief reads the input and database file for embedding
      48             : !> \param embed_env ...
      49             : !> \param root_section ...
      50             : !> \param para_env ...
      51             : !> \param force_env_section ...
      52             : !> \param use_motion_section ...
      53             : !> \par Used By
      54             : !>      embed_main
      55             : !> \author Vladimir Rybkin
      56             : ! **************************************************************************************************
      57          24 :    SUBROUTINE embed_init(embed_env, root_section, para_env, force_env_section, &
      58             :                          use_motion_section)
      59             : 
      60             :       TYPE(embed_env_type), INTENT(INOUT)                :: embed_env
      61             :       TYPE(section_vals_type), POINTER                   :: root_section
      62             :       TYPE(mp_para_env_type), POINTER                    :: para_env
      63             :       TYPE(section_vals_type), POINTER                   :: force_env_section
      64             :       LOGICAL, INTENT(IN)                                :: use_motion_section
      65             : 
      66             :       CHARACTER(len=*), PARAMETER                        :: routineN = 'embed_init'
      67             : 
      68             :       INTEGER                                            :: handle
      69             :       LOGICAL                                            :: use_ref_cell
      70             :       REAL(KIND=dp), DIMENSION(3)                        :: abc
      71             :       TYPE(cell_type), POINTER                           :: cell, cell_ref
      72             :       TYPE(cp_subsys_type), POINTER                      :: subsys
      73             :       TYPE(section_vals_type), POINTER                   :: cell_section, subsys_section
      74             : 
      75          24 :       CALL timeset(routineN, handle)
      76             : 
      77          24 :       NULLIFY (subsys, cell, cell_ref)
      78          24 :       NULLIFY (cell_section)
      79             : 
      80          24 :       subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
      81          24 :       cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
      82             : 
      83          24 :       CALL set_embed_env(embed_env, input=force_env_section)
      84             :       CALL cp_subsys_create(subsys, para_env, root_section, &
      85             :                             force_env_section=force_env_section, &
      86          24 :                             use_motion_section=use_motion_section)
      87             : 
      88             :       CALL read_cell(cell, cell_ref, use_ref_cell=use_ref_cell, &
      89          24 :                      cell_section=cell_section, para_env=para_env)
      90          24 :       CALL get_cell(cell, abc=abc)
      91             : 
      92             :       ! Print the cell parameters ***
      93          24 :       CALL write_cell(cell, subsys_section)
      94          24 :       CALL write_cell(cell_ref, subsys_section)
      95             : 
      96             :       CALL embed_init_subsys(embed_env, subsys, cell, cell_ref, &
      97          24 :                              force_env_section, subsys_section)
      98             : 
      99          24 :       CALL cell_release(cell)
     100          24 :       CALL cell_release(cell_ref)
     101             : 
     102          24 :       CALL timestop(handle)
     103             : 
     104          24 :    END SUBROUTINE embed_init
     105             : 
     106             : ! **************************************************************************************************
     107             : !> \brief   Read the input and the database files for the setup of the
     108             : !>          embed environment.
     109             : !> \param embed_env ...
     110             : !> \param subsys ...
     111             : !> \param cell ...
     112             : !> \param cell_ref ...
     113             : !> \param force_env_section ...
     114             : !> \param subsys_section ...
     115             : !> \date    02.2018
     116             : !> \author  Vladimir Rybkin
     117             : ! **************************************************************************************************
     118          24 :    SUBROUTINE embed_init_subsys(embed_env, subsys, cell, cell_ref, &
     119             :                                 force_env_section, subsys_section)
     120             : 
     121             :       TYPE(embed_env_type), INTENT(INOUT)                :: embed_env
     122             :       TYPE(cp_subsys_type), POINTER                      :: subsys
     123             :       TYPE(cell_type), POINTER                           :: cell, cell_ref
     124             :       TYPE(section_vals_type), POINTER                   :: force_env_section, subsys_section
     125             : 
     126             :       CHARACTER(len=*), PARAMETER                        :: routineN = 'embed_init_subsys'
     127             : 
     128             :       INTEGER                                            :: handle
     129          24 :       TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
     130             :       TYPE(distribution_1d_type), POINTER                :: local_molecules, local_particles
     131          24 :       TYPE(molecule_kind_type), DIMENSION(:), POINTER    :: molecule_kind_set
     132          24 :       TYPE(molecule_type), DIMENSION(:), POINTER         :: molecule_set
     133          24 :       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
     134             : 
     135          24 :       CALL timeset(routineN, handle)
     136          24 :       NULLIFY (local_molecules, local_particles)
     137          24 :       particle_set => subsys%particles%els
     138          24 :       atomic_kind_set => subsys%atomic_kinds%els
     139          24 :       molecule_set => subsys%molecules%els
     140          24 :       molecule_kind_set => subsys%molecule_kinds%els
     141             : 
     142             :       ! Print the molecule kind set
     143          24 :       CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
     144             : 
     145             :       ! Distribute molecules and atoms using the new data structures ***
     146             :       CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
     147             :                                    particle_set=particle_set, &
     148             :                                    local_particles=local_particles, &
     149             :                                    molecule_kind_set=molecule_kind_set, &
     150             :                                    molecule_set=molecule_set, &
     151             :                                    local_molecules=local_molecules, &
     152          24 :                                    force_env_section=force_env_section)
     153             : 
     154          24 :       CALL cp_subsys_set(subsys, cell=cell)
     155             : 
     156             :       ! set the embed_env
     157          24 :       CALL set_embed_env(embed_env=embed_env, subsys=subsys)
     158             :       CALL set_embed_env(embed_env=embed_env, &
     159             :                          cell_ref=cell_ref, &
     160             :                          local_molecules=local_molecules, &
     161          24 :                          local_particles=local_particles)
     162             : 
     163          24 :       CALL distribution_1d_release(local_particles)
     164          24 :       CALL distribution_1d_release(local_molecules)
     165             : 
     166          24 :       CALL timestop(handle)
     167             : 
     168          24 :    END SUBROUTINE embed_init_subsys
     169             : 
     170             : END MODULE embed_environment