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mixed_environment.F
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mixed_environment.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 mixed environment
!> \author fschiff
! **************************************************************************************************
MODULE mixed_environment
USE atomic_kind_types, ONLY: atomic_kind_type
USE cell_methods, ONLY: read_cell,&
write_cell
USE cell_types, ONLY: cell_release,&
cell_type,&
get_cell
USE cp_subsys_methods, ONLY: cp_subsys_create
USE cp_subsys_types, ONLY: cp_subsys_set,&
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 kinds, ONLY: dp
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
LOGICAL :: use_ref_cell
REAL(KIND=dp), DIMENSION(3) :: abc
TYPE(cell_type), POINTER :: cell, cell_ref
TYPE(cp_subsys_type), POINTER :: subsys
TYPE(section_vals_type), POINTER :: cell_section, subsys_section
CALL timeset(routineN, handle)
NULLIFY (subsys, cell, cell_ref)
NULLIFY (cell_section)
subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
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 read_cell(cell, cell_ref, use_ref_cell=use_ref_cell, &
cell_section=cell_section, para_env=para_env)
CALL get_cell(cell, abc=abc)
! Print the cell parameters ***
CALL write_cell(cell, subsys_section)
CALL write_cell(cell_ref, subsys_section)
CALL mixed_init_subsys(mixed_env, subsys, cell, cell_ref, &
force_env_section, subsys_section)
CALL cell_release(cell)
CALL cell_release(cell_ref)
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 cell ...
!> \param cell_ref ...
!> \param force_env_section ...
!> \param subsys_section ...
!> \date 11.06
!> \author fschiff
!> \version 1.0
! **************************************************************************************************
SUBROUTINE mixed_init_subsys(mixed_env, subsys, cell, cell_ref, &
force_env_section, subsys_section)
TYPE(mixed_environment_type), INTENT(INOUT) :: mixed_env
TYPE(cp_subsys_type), POINTER :: subsys
TYPE(cell_type), POINTER :: cell, cell_ref
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(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)
particle_set => subsys%particles%els
atomic_kind_set => subsys%atomic_kinds%els
molecule_set => subsys%molecules%els
molecule_kind_set => subsys%molecule_kinds%els
! 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)
CALL cp_subsys_set(subsys, cell=cell)
! set the mixed_env
CALL set_mixed_env(mixed_env=mixed_env, subsys=subsys)
CALL set_mixed_env(mixed_env=mixed_env, &
cell_ref=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