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              : !> \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         4498 :    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         2249 :       CALL timeset(routineN, handle)
      83         2249 :       myqmmm = .FALSE.
      84         2249 :       IF (PRESENT(qmmm)) THEN
      85            0 :          myqmmm = qmmm
      86              :       END IF
      87              : 
      88         2249 :       ALLOCATE (fist_env)
      89         2249 :       CALL fist_env_create(fist_env, para_env=para_env)
      90         2249 :       IF (PRESENT(qmmm_env)) THEN
      91            0 :          CALL fist_env_set(fist_env, qmmm=myqmmm, qmmm_env=qmmm_env)
      92              :       ELSE
      93         2249 :          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         2249 :                      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         2249 :                             force_env_section=force_env_section)
     103              : 
     104         2249 :       CALL timestop(handle)
     105         2249 :    END SUBROUTINE fist_create_force_env
     106              : 
     107              : END MODULE fist_main