fist_main.F

Go to the documentation of this file.

!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief perform classical molecular dynamics and path integral simulations
!> \par History
!>      gt SEPT-23-2002: part is allocated/deallocated/initialized in
!>                       read_coord_vel
!>      CJM rewrite
!> \author CJM-Sept-01-02
! **************************************************************************************************
MODULE fist_main
   USE cp_subsys_types,                 ONLY: cp_subsys_type
   USE fist_environment,                ONLY: fist_init
   USE fist_environment_types,          ONLY: fist_env_create,&
                                              fist_env_set,&
                                              fist_environment_type
   USE force_env_methods,               ONLY: force_env_create
   USE force_env_types,                 ONLY: force_env_type
   USE global_types,                    ONLY: global_environment_type
   USE input_section_types,             ONLY: section_vals_type
   USE message_passing,                 ONLY: mp_para_env_type
   USE qmmm_types_low,                  ONLY: qmmm_env_mm_type
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
 
! *** Global parameters ***
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_main'
 
! *** Global variables ***
   PUBLIC :: fist_create_force_env
 
!!-----------------------------------------------------------------------------!
 
CONTAINS
 
!-----------------------------------------------------------------------------!
! FIST FIST FIST FIST FIST FIST FIST FIST FIST FIST FIST FIST FIST FIST FIST  !
!-----------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief Controls program flow for classical MD and path-integrals
!> \param force_env ...
!> \param root_section ...
!> \param para_env ...
!> \param globenv ...
!> \param qmmm ...
!> \param qmmm_env ...
!> \param force_env_section ...
!> \param subsys_section ...
!> \param use_motion_section ...
!> \param prev_subsys ...
!> \par Used By
!>      cp2k
!> \author CJM
! **************************************************************************************************
   SUBROUTINE fist_create_force_env(force_env, root_section, para_env, globenv, &
                                    qmmm, qmmm_env, force_env_section, subsys_section, use_motion_section, prev_subsys)
      TYPE(force_env_type), POINTER                      :: force_env
      TYPE(section_vals_type), POINTER                   :: root_section
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(global_environment_type), POINTER             :: globenv
      LOGICAL, OPTIONAL                                  :: qmmm
      TYPE(qmmm_env_mm_type), OPTIONAL, POINTER          :: qmmm_env
      TYPE(section_vals_type), POINTER                   :: force_env_section, subsys_section
      LOGICAL, INTENT(IN)                                :: use_motion_section
      TYPE(cp_subsys_type), OPTIONAL, POINTER            :: prev_subsys
 
      CHARACTER(LEN=*), PARAMETER :: routinen = 'fist_create_force_env'
 
      INTEGER                                            :: handle
      LOGICAL                                            :: myqmmm
      TYPE(fist_environment_type), POINTER               :: fist_env
 
      CALL timeset(routinen, handle)
      myqmmm = .false.
      IF (PRESENT(qmmm)) THEN
         myqmmm = qmmm
      END IF
 
      ALLOCATE (fist_env)
      CALL fist_env_create(fist_env, para_env=para_env)
      IF (PRESENT(qmmm_env)) THEN
         CALL fist_env_set(fist_env, qmmm=myqmmm, qmmm_env=qmmm_env)
      ELSE
         CALL fist_env_set(fist_env, qmmm=myqmmm)
      END IF
      ! *** Read the input and the database files and perform further  ***
      ! *** initializations for the setup of the FIST environment ***
      CALL fist_init(fist_env, root_section, para_env, force_env_section, &
                     subsys_section, use_motion_section, prev_subsys=prev_subsys)
 
      CALL force_env_create(force_env, root_section, fist_env=fist_env, &
                            para_env=para_env, globenv=globenv, &
                            force_env_section=force_env_section)
 
      CALL timestop(handle)
   END SUBROUTINE fist_create_force_env
 
END MODULE fist_main