d6/d71/mixed__environment_8F_source.html

!--------------------------------------------------------------------------------------------------!

!   CP2K: A general program to perform molecular dynamics simulations                              !

!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !

!                                                                                                  !

!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !

!--------------------------------------------------------------------------------------------------!


! **************************************************************************************************

!> \brief initialize mixed environment

!> \author fschiff

! **************************************************************************************************

MODULE mixed_environment

   USE atomic_kind_types,               ONLY: atomic_kind_type

   USE cell_types,                      ONLY: cell_type

   USE cp_subsys_methods,               ONLY: cp_subsys_create

   USE cp_subsys_types,                 ONLY: cp_subsys_type

   USE distribution_1d_types,           ONLY: distribution_1d_release,&

                                              distribution_1d_type

   USE distribution_methods,            ONLY: distribute_molecules_1d

   USE input_section_types,             ONLY: section_vals_get_subs_vals,&

                                              section_vals_type

   USE message_passing,                 ONLY: mp_para_env_type

   USE mixed_energy_types,              ONLY: allocate_mixed_energy,&

                                              mixed_energy_type

   USE mixed_environment_types,         ONLY: mixed_environment_type,&

                                              set_mixed_env

   USE molecule_kind_types,             ONLY: molecule_kind_type,&

                                              write_molecule_kind_set

   USE molecule_types,                  ONLY: molecule_type

   USE particle_types,                  ONLY: particle_type

#include "./base/base_uses.f90"


   IMPLICIT NONE


   PRIVATE


   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_environment'

   PUBLIC :: mixed_init


CONTAINS


! **************************************************************************************************

!> \brief reads the input and database file for mixed

!> \param mixed_env ...

!> \param root_section ...

!> \param para_env ...

!> \param force_env_section ...

!> \param use_motion_section ...

!> \par Used By

!>      mixed_main

!> \author fschiff

! **************************************************************************************************


   SUBROUTINE mixed_init(mixed_env, root_section, para_env, force_env_section, &

                         use_motion_section)


      TYPE(mixed_environment_type), INTENT(INOUT)        :: mixed_env

      TYPE(section_vals_type), POINTER                   :: root_section

      TYPE(mp_para_env_type), POINTER                    :: para_env

      TYPE(section_vals_type), POINTER                   :: force_env_section

      LOGICAL, INTENT(IN)                                :: use_motion_section


      CHARACTER(len=*), PARAMETER                        :: routinen = 'mixed_init'


      INTEGER                                            :: handle

      TYPE(cp_subsys_type), POINTER                      :: subsys

      TYPE(section_vals_type), POINTER                   :: subsys_section


      CALL timeset(routinen, handle)


      NULLIFY (subsys)


      subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")


      CALL set_mixed_env(mixed_env, input=force_env_section)

      CALL cp_subsys_create(subsys, para_env, root_section, &

                            force_env_section=force_env_section, &

                            use_motion_section=use_motion_section)


      CALL mixed_init_subsys(mixed_env, subsys, &

                             force_env_section, subsys_section)


      CALL timestop(handle)


   END SUBROUTINE mixed_init


! **************************************************************************************************

!> \brief   Read the input and the database files for the setup of the

!>          mixed environment.

!> \param mixed_env ...

!> \param subsys ...

!> \param force_env_section ...

!> \param subsys_section ...

!> \date    11.06

!> \author  fschiff

!> \version 1.0

! **************************************************************************************************

   SUBROUTINE mixed_init_subsys(mixed_env, subsys, force_env_section, &

                                subsys_section)


      TYPE(mixed_environment_type), INTENT(INOUT)        :: mixed_env

      TYPE(cp_subsys_type), POINTER                      :: subsys

      TYPE(section_vals_type), POINTER                   :: force_env_section, subsys_section


      CHARACTER(len=*), PARAMETER                        :: routinen = 'mixed_init_subsys'


      INTEGER                                            :: handle

      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set

      TYPE(cell_type), POINTER                           :: my_cell_ref

      TYPE(distribution_1d_type), POINTER                :: local_molecules, local_particles

      TYPE(mixed_energy_type), POINTER                   :: mixed_energy

      TYPE(molecule_kind_type), DIMENSION(:), POINTER    :: molecule_kind_set

      TYPE(molecule_type), DIMENSION(:), POINTER         :: molecule_set

      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set


      CALL timeset(routinen, handle)

      NULLIFY (mixed_energy, local_molecules, local_particles, my_cell_ref)

      particle_set => subsys%particles%els

      atomic_kind_set => subsys%atomic_kinds%els

      molecule_set => subsys%molecules%els

      molecule_kind_set => subsys%molecule_kinds%els

      my_cell_ref => subsys%cell_ref


      ! Create the mixed_energy_type

      CALL allocate_mixed_energy(mixed_energy)


      ! Print the molecule kind set

      CALL write_molecule_kind_set(molecule_kind_set, subsys_section)


      ! Distribute molecules and atoms using the new data structures ***

      CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &

                                   particle_set=particle_set, &

                                   local_particles=local_particles, &

                                   molecule_kind_set=molecule_kind_set, &

                                   molecule_set=molecule_set, &

                                   local_molecules=local_molecules, &

                                   force_env_section=force_env_section)


      ! set the mixed_env

      CALL set_mixed_env(mixed_env=mixed_env, subsys=subsys)

      CALL set_mixed_env(mixed_env=mixed_env, &

                         cell_ref=my_cell_ref, &

                         local_molecules=local_molecules, &

                         local_particles=local_particles, &

                         mixed_energy=mixed_energy)


      CALL distribution_1d_release(local_particles)

      CALL distribution_1d_release(local_molecules)


      CALL timestop(handle)


   END SUBROUTINE mixed_init_subsys


END MODULE mixed_environment

atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23

cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15

cp_subsys_methods
Initialize a small environment for a particular calculation.
Definition cp_subsys_methods.F:15

cp_subsys_methods::cp_subsys_create
subroutine, public cp_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, qmmm, qmmm_env, exclusions, elkind)
Creates allocates and fills subsys from given input.
Definition cp_subsys_methods.F:97

cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16

distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24

distribution_1d_types::distribution_1d_release
subroutine, public distribution_1d_release(distribution_1d)
releases the given distribution_1d
Definition distribution_1d_types.F:149

distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15

distribution_methods::distribute_molecules_1d
subroutine, public distribute_molecules_1d(atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
Distribute molecules and particles.
Definition distribution_methods.F:108

input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15

input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731

message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23

mixed_energy_types
Definition mixed_energy_types.F:12

mixed_energy_types::allocate_mixed_energy
subroutine, public allocate_mixed_energy(mixed_energy)
Allocate and/or initialise a mixed energy data structure.
Definition mixed_energy_types.F:50

mixed_environment_types
Definition mixed_environment_types.F:11

mixed_environment_types::set_mixed_env
subroutine, public set_mixed_env(mixed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell_ref, mixed_energy, subsys, input, sub_para_env, cdft_control)
Set the MIXED environment.
Definition mixed_environment_types.F:198

mixed_environment
initialize mixed environment
Definition mixed_environment.F:12

mixed_environment::mixed_init
subroutine, public mixed_init(mixed_env, root_section, para_env, force_env_section, use_motion_section)
reads the input and database file for mixed
Definition mixed_environment.F:55

molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16

molecule_kind_types::write_molecule_kind_set
subroutine, public write_molecule_kind_set(molecule_kind_set, subsys_section)
Write a moleculeatomic kind set data set to the output unit.
Definition molecule_kind_types.F:968

molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16

particle_types
Define the data structure for the particle information.
Definition particle_types.F:19

atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45

cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60

cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89

distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62

input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127

message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743

mixed_energy_types::mixed_energy_type
Definition mixed_energy_types.F:22

mixed_environment_types::mixed_environment_type
Definition mixed_environment_types.F:64

molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:151

molecule_types::molecule_type
Definition molecule_types.F:159

particle_types::particle_type
Definition particle_types.F:35