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 Initialize a QM/MM calculation with Force-Mixing
      10              : !> \author Ole Schuett
      11              : ! **************************************************************************************************
      12              : MODULE qmmmx_create
      13              :    USE cp_subsys_types,                 ONLY: cp_subsys_type
      14              :    USE global_types,                    ONLY: global_environment_type
      15              :    USE input_section_types,             ONLY: section_vals_get_subs_vals,&
      16              :                                               section_vals_release,&
      17              :                                               section_vals_type
      18              :    USE message_passing,                 ONLY: mp_para_env_type
      19              :    USE qmmm_create,                     ONLY: qmmm_env_create
      20              :    USE qmmm_types,                      ONLY: qmmm_env_get,&
      21              :                                               qmmm_env_release,&
      22              :                                               qmmm_env_type
      23              :    USE qmmmx_types,                     ONLY: qmmmx_env_type
      24              :    USE qmmmx_util,                      ONLY: setup_force_mixing_qmmm_sections,&
      25              :                                               update_force_mixing_labels
      26              : #include "./base/base_uses.f90"
      27              : 
      28              :    IMPLICIT NONE
      29              :    PRIVATE
      30              : 
      31              :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      32              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmmx_create'
      33              : 
      34              :    PUBLIC :: qmmmx_env_create
      35              : 
      36              : CONTAINS
      37              : 
      38              : ! **************************************************************************************************
      39              : !> \brief ...
      40              : !> \param qmmmx_env ...
      41              : !> \param root_section ...
      42              : !> \param para_env ...
      43              : !> \param globenv ...
      44              : !> \param force_env_section ...
      45              : !> \param subsys_section ...
      46              : !> \param use_motion_section ...
      47              : !> \par History
      48              : !>      02.2012 created [noam]
      49              : !> \author Noam Bernstein
      50              : ! **************************************************************************************************
      51            8 :    SUBROUTINE qmmmx_env_create(qmmmx_env, root_section, para_env, globenv, &
      52              :                                force_env_section, subsys_section, use_motion_section)
      53              :       TYPE(qmmmx_env_type), INTENT(OUT)                  :: qmmmx_env
      54              :       TYPE(section_vals_type), POINTER                   :: root_section
      55              :       TYPE(mp_para_env_type), POINTER                    :: para_env
      56              :       TYPE(global_environment_type), POINTER             :: globenv
      57              :       TYPE(section_vals_type), POINTER                   :: force_env_section, subsys_section
      58              :       LOGICAL, INTENT(IN)                                :: use_motion_section
      59              : 
      60              :       TYPE(cp_subsys_type), POINTER                      :: subsys
      61              :       TYPE(qmmm_env_type), POINTER                       :: dummy_qmmm_env
      62              :       TYPE(section_vals_type), POINTER                   :: qmmm_core_section, &
      63              :                                                             qmmm_extended_section, qmmm_section
      64              : 
      65            8 :       NULLIFY (dummy_qmmm_env)
      66              : 
      67            8 :       qmmm_section => section_vals_get_subs_vals(force_env_section, "QMMM")
      68              : 
      69            8 :       ALLOCATE (dummy_qmmm_env)
      70              :       CALL qmmm_env_create(dummy_qmmm_env, root_section, para_env, globenv, &
      71              :                            force_env_section, qmmm_section, subsys_section, use_motion_section, &
      72            8 :                            ignore_outside_box=.TRUE.)
      73            8 :       CALL qmmm_env_get(dummy_qmmm_env, subsys=subsys)
      74              : 
      75            8 :       CALL update_force_mixing_labels(subsys, qmmm_section)
      76              : 
      77              :       ! using CUR_INDICES and CUR_LABELS, create appropriate QM_KIND sections for two QM/MM calculations
      78            8 :       CALL setup_force_mixing_qmmm_sections(subsys, qmmm_section, qmmm_core_section, qmmm_extended_section)
      79              : 
      80            8 :       ALLOCATE (qmmmx_env%core)
      81              :       CALL qmmm_env_create(qmmmx_env%core, root_section, para_env, globenv, &
      82              :                            force_env_section, qmmm_core_section, subsys_section, use_motion_section, &
      83            8 :                            ignore_outside_box=.TRUE.)
      84              : 
      85            8 :       ALLOCATE (qmmmx_env%ext)
      86              :       CALL qmmm_env_create(qmmmx_env%ext, root_section, para_env, globenv, &
      87              :                            force_env_section, qmmm_extended_section, subsys_section, use_motion_section, &
      88            8 :                            ignore_outside_box=.TRUE.)
      89              : 
      90            8 :       CALL section_vals_release(qmmm_core_section)
      91            8 :       CALL section_vals_release(qmmm_extended_section)
      92            8 :       CALL qmmm_env_release(dummy_qmmm_env)
      93            8 :       DEALLOCATE (dummy_qmmm_env)
      94              : 
      95            8 :    END SUBROUTINE qmmmx_env_create
      96              : 
      97              : END MODULE qmmmx_create