qmmmx_create.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief Initialize a QM/MM calculation with Force-Mixing
!> \author Ole Schuett
! **************************************************************************************************
MODULE qmmmx_create
   USE cp_subsys_types,                 ONLY: cp_subsys_type
   USE global_types,                    ONLY: global_environment_type
   USE input_section_types,             ONLY: section_vals_get_subs_vals,&
                                              section_vals_release,&
                                              section_vals_type
   USE message_passing,                 ONLY: mp_para_env_type
   USE qmmm_create,                     ONLY: qmmm_env_create
   USE qmmm_types,                      ONLY: qmmm_env_get,&
                                              qmmm_env_release,&
                                              qmmm_env_type
   USE qmmmx_types,                     ONLY: qmmmx_env_type
   USE qmmmx_util,                      ONLY: setup_force_mixing_qmmm_sections,&
                                              update_force_mixing_labels
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
 
   LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmmx_create'
 
   PUBLIC :: qmmmx_env_create
 
CONTAINS
 
! **************************************************************************************************
!> \brief ...
!> \param qmmmx_env ...
!> \param root_section ...
!> \param para_env ...
!> \param globenv ...
!> \param force_env_section ...
!> \param subsys_section ...
!> \param use_motion_section ...
!> \par History
!>      02.2012 created [noam]
!> \author Noam Bernstein
! **************************************************************************************************
   SUBROUTINE qmmmx_env_create(qmmmx_env, root_section, para_env, globenv, &
                               force_env_section, subsys_section, use_motion_section)
      TYPE(qmmmx_env_type), INTENT(OUT)                  :: qmmmx_env
      TYPE(section_vals_type), POINTER                   :: root_section
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(global_environment_type), POINTER             :: globenv
      TYPE(section_vals_type), POINTER                   :: force_env_section, subsys_section
      LOGICAL, INTENT(IN)                                :: use_motion_section
 
      TYPE(cp_subsys_type), POINTER                      :: subsys
      TYPE(qmmm_env_type), POINTER                       :: dummy_qmmm_env
      TYPE(section_vals_type), POINTER                   :: qmmm_core_section, &
                                                            qmmm_extended_section, qmmm_section
 
      NULLIFY (dummy_qmmm_env)
 
      qmmm_section => section_vals_get_subs_vals(force_env_section, "QMMM")
 
      ALLOCATE (dummy_qmmm_env)
      CALL qmmm_env_create(dummy_qmmm_env, root_section, para_env, globenv, &
                           force_env_section, qmmm_section, subsys_section, use_motion_section, &
                           ignore_outside_box=.true.)
      CALL qmmm_env_get(dummy_qmmm_env, subsys=subsys)
 
      CALL update_force_mixing_labels(subsys, qmmm_section)
 
      ! using CUR_INDICES and CUR_LABELS, create appropriate QM_KIND sections for two QM/MM calculations
      CALL setup_force_mixing_qmmm_sections(subsys, qmmm_section, qmmm_core_section, qmmm_extended_section)
 
      ALLOCATE (qmmmx_env%core)
      CALL qmmm_env_create(qmmmx_env%core, root_section, para_env, globenv, &
                           force_env_section, qmmm_core_section, subsys_section, use_motion_section, &
                           ignore_outside_box=.true.)
 
      ALLOCATE (qmmmx_env%ext)
      CALL qmmm_env_create(qmmmx_env%ext, root_section, para_env, globenv, &
                           force_env_section, qmmm_extended_section, subsys_section, use_motion_section, &
                           ignore_outside_box=.true.)
 
      CALL section_vals_release(qmmm_core_section)
      CALL section_vals_release(qmmm_extended_section)
      CALL qmmm_env_release(dummy_qmmm_env)
      DEALLOCATE (dummy_qmmm_env)
 
   END SUBROUTINE qmmmx_env_create
 
END MODULE qmmmx_create