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 perform classical molecular dynamics and path integral simulations
      10             : !> \par History
      11             : !>      gt SEPT-23-2002: part is allocated/deallocated/initialized in
      12             : !>                       read_coord_vel
      13             : !>      CJM rewrite
      14             : !> \author CJM-Sept-01-02
      15             : ! **************************************************************************************************
      16             : MODULE fist_main
      17             :    USE cp_subsys_types,                 ONLY: cp_subsys_type
      18             :    USE fist_environment,                ONLY: fist_init
      19             :    USE fist_environment_types,          ONLY: fist_env_create,&
      20             :                                               fist_env_set,&
      21             :                                               fist_environment_type
      22             :    USE force_env_methods,               ONLY: force_env_create
      23             :    USE force_env_types,                 ONLY: force_env_type
      24             :    USE global_types,                    ONLY: global_environment_type
      25             :    USE input_section_types,             ONLY: section_vals_type
      26             :    USE message_passing,                 ONLY: mp_para_env_type
      27             :    USE qmmm_types_low,                  ONLY: qmmm_env_mm_type
      28             : #include "./base/base_uses.f90"
      29             : 
      30             :    IMPLICIT NONE
      31             : 
      32             :    PRIVATE
      33             : 
      34             : ! *** Global parameters ***
      35             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_main'
      36             : 
      37             : ! *** Global variables ***
      38             :    PUBLIC :: fist_create_force_env
      39             : 
      40             : !!-----------------------------------------------------------------------------!
      41             : 
      42             : CONTAINS
      43             : 
      44             : !-----------------------------------------------------------------------------!
      45             : ! FIST FIST FIST FIST FIST FIST FIST FIST FIST FIST FIST FIST FIST FIST FIST  !
      46             : !-----------------------------------------------------------------------------!
      47             : 
      48             : ! **************************************************************************************************
      49             : !> \brief Controls program flow for classical MD and path-integrals
      50             : !> \param force_env ...
      51             : !> \param root_section ...
      52             : !> \param para_env ...
      53             : !> \param globenv ...
      54             : !> \param qmmm ...
      55             : !> \param qmmm_env ...
      56             : !> \param force_env_section ...
      57             : !> \param subsys_section ...
      58             : !> \param use_motion_section ...
      59             : !> \param prev_subsys ...
      60             : !> \par Used By
      61             : !>      cp2k
      62             : !> \author CJM
      63             : ! **************************************************************************************************
      64        4490 :    SUBROUTINE fist_create_force_env(force_env, root_section, para_env, globenv, &
      65             :                                     qmmm, qmmm_env, force_env_section, subsys_section, use_motion_section, prev_subsys)
      66             :       TYPE(force_env_type), POINTER                      :: force_env
      67             :       TYPE(section_vals_type), POINTER                   :: root_section
      68             :       TYPE(mp_para_env_type), POINTER                    :: para_env
      69             :       TYPE(global_environment_type), POINTER             :: globenv
      70             :       LOGICAL, OPTIONAL                                  :: qmmm
      71             :       TYPE(qmmm_env_mm_type), OPTIONAL, POINTER          :: qmmm_env
      72             :       TYPE(section_vals_type), POINTER                   :: force_env_section, subsys_section
      73             :       LOGICAL, INTENT(IN)                                :: use_motion_section
      74             :       TYPE(cp_subsys_type), OPTIONAL, POINTER            :: prev_subsys
      75             : 
      76             :       CHARACTER(LEN=*), PARAMETER :: routineN = 'fist_create_force_env'
      77             : 
      78             :       INTEGER                                            :: handle
      79             :       LOGICAL                                            :: myqmmm
      80             :       TYPE(fist_environment_type), POINTER               :: fist_env
      81             : 
      82        2245 :       CALL timeset(routineN, handle)
      83        2245 :       myqmmm = .FALSE.
      84        2245 :       IF (PRESENT(qmmm)) THEN
      85           0 :          myqmmm = qmmm
      86             :       END IF
      87             : 
      88        2245 :       ALLOCATE (fist_env)
      89        2245 :       CALL fist_env_create(fist_env, para_env=para_env)
      90        2245 :       IF (PRESENT(qmmm_env)) THEN
      91           0 :          CALL fist_env_set(fist_env, qmmm=myqmmm, qmmm_env=qmmm_env)
      92             :       ELSE
      93        2245 :          CALL fist_env_set(fist_env, qmmm=myqmmm)
      94             :       END IF
      95             :       ! *** Read the input and the database files and perform further  ***
      96             :       ! *** initializations for the setup of the FIST environment ***
      97             :       CALL fist_init(fist_env, root_section, para_env, force_env_section, &
      98        2245 :                      subsys_section, use_motion_section, prev_subsys=prev_subsys)
      99             : 
     100             :       CALL force_env_create(force_env, root_section, fist_env=fist_env, &
     101             :                             para_env=para_env, globenv=globenv, &
     102        2245 :                             force_env_section=force_env_section)
     103             : 
     104        2245 :       CALL timestop(handle)
     105        2245 :    END SUBROUTINE fist_create_force_env
     106             : 
     107             : END MODULE fist_main