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mixed_environment_types.F
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mixed_environment_types.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 !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \author fschiff SEPT-11-06
! **************************************************************************************************
MODULE mixed_environment_types
USE atomic_kind_list_types, ONLY: atomic_kind_list_create,&
atomic_kind_list_release,&
atomic_kind_list_type
USE atomic_kind_types, ONLY: atomic_kind_type
USE cell_types, ONLY: cell_release,&
cell_retain,&
cell_type
USE cp_log_handling, ONLY: cp_logger_p_type,&
cp_logger_release
USE cp_result_types, ONLY: cp_result_type
USE cp_subsys_types, ONLY: cp_subsys_get,&
cp_subsys_release,&
cp_subsys_set,&
cp_subsys_type
USE distribution_1d_types, ONLY: distribution_1d_type
USE input_section_types, ONLY: section_vals_release,&
section_vals_retain,&
section_vals_type
USE kinds, ONLY: default_path_length,&
default_string_length,&
dp
USE message_passing, ONLY: mp_para_env_p_type,&
mp_para_env_release,&
mp_para_env_type
USE mixed_cdft_types, ONLY: mixed_cdft_type,&
mixed_cdft_type_release
USE mixed_energy_types, ONLY: deallocate_mixed_energy,&
mixed_energy_type
USE molecule_kind_list_types, ONLY: molecule_kind_list_create,&
molecule_kind_list_release,&
molecule_kind_list_type
USE molecule_kind_types, ONLY: molecule_kind_type
USE molecule_list_types, ONLY: molecule_list_create,&
molecule_list_release,&
molecule_list_type
USE molecule_types, ONLY: molecule_type
USE particle_list_types, ONLY: particle_list_create,&
particle_list_release,&
particle_list_type
USE particle_types, ONLY: particle_type
USE qs_rho_types, ONLY: qs_rho_p_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
! **************************************************************************************************
!> \param mixed_env the pointer to the mixed_env
!> \par History
!> 11/06 Created [fschiff]
!> 12/15-12/16 Mixed CDFT [Nico Holmberg]
! **************************************************************************************************
TYPE mixed_environment_type
TYPE(cell_type), POINTER :: cell_ref => NULL()
TYPE(mixed_energy_type), POINTER :: mixed_energy => NULL()
TYPE(mp_para_env_type), POINTER :: para_env => NULL()
TYPE(cp_subsys_type), POINTER :: subsys => NULL()
TYPE(section_vals_type), POINTER :: input => NULL()
REAL(KIND=dp), DIMENSION(:), POINTER :: energies => NULL()
! Parallelization of multiple force_eval
INTEGER :: ngroups = -1
INTEGER, DIMENSION(:), POINTER :: group_distribution => NULL()
TYPE(mp_para_env_p_type), DIMENSION(:), POINTER :: sub_para_env => NULL()
TYPE(cp_logger_p_type), DIMENSION(:), POINTER :: sub_logger => NULL()
REAL(KIND=dp), POINTER, DIMENSION(:) :: val => NULL()
CHARACTER(LEN=default_string_length), &
DIMENSION(:), POINTER :: par => NULL()
REAL(KIND=dp) :: dx = 0.0_dp, lerr = 0.0_dp
CHARACTER(default_path_length) :: coupling_function = ""
! Mixed CDFT control parameters
LOGICAL :: do_mixed_cdft = .FALSE., do_mixed_et = .FALSE., &
do_mixed_qmmm_cdft = .FALSE.
INTEGER :: et_freq = -1
REAL(KIND=dp), DIMENSION(:, :), POINTER :: strength => NULL()
TYPE(mixed_cdft_type), POINTER :: cdft_control => NULL()
! Densities from sunbsystem
TYPE(qs_rho_p_type), DIMENSION(:), ALLOCATABLE :: subsys_dens
END TYPE mixed_environment_type
! *** Public data types ***
PUBLIC :: mixed_environment_type
! *** Public subroutines ***
PUBLIC :: get_mixed_env, &
set_mixed_env, &
mixed_env_create, &
mixed_env_release
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_environment_types'
CONTAINS
! **************************************************************************************************
!> \brief Get the MIXED environment.
!> \param mixed_env the pointer to the mixed_env
!> \param atomic_kind_set ...
!> \param particle_set ...
!> \param local_particles ...
!> \param local_molecules ...
!> \param molecule_kind_set ...
!> \param molecule_set ...
!> \param cell ...
!> \param cell_ref ...
!> \param mixed_energy ...
!> \param para_env ...
!> \param sub_para_env ...
!> \param subsys ...
!> \param input ...
!> \param results ...
!> \param cdft_control ...
! **************************************************************************************************
SUBROUTINE get_mixed_env(mixed_env, atomic_kind_set, particle_set, &
local_particles, local_molecules, molecule_kind_set, &
molecule_set, cell, cell_ref, &
mixed_energy, para_env, sub_para_env, subsys, &
input, results, cdft_control)
TYPE(mixed_environment_type), INTENT(IN) :: mixed_env
TYPE(atomic_kind_type), OPTIONAL, POINTER :: atomic_kind_set(:)
TYPE(particle_type), OPTIONAL, POINTER :: particle_set(:)
TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind_set(:)
TYPE(molecule_type), OPTIONAL, POINTER :: molecule_set(:)
TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
TYPE(mixed_energy_type), OPTIONAL, POINTER :: mixed_energy
TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
TYPE(mp_para_env_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: sub_para_env
TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
TYPE(section_vals_type), OPTIONAL, POINTER :: input
TYPE(cp_result_type), OPTIONAL, POINTER :: results
TYPE(mixed_cdft_type), OPTIONAL, POINTER :: cdft_control
TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
TYPE(molecule_list_type), POINTER :: molecules
TYPE(particle_list_type), POINTER :: particles
NULLIFY (atomic_kinds, particles, molecules, molecule_kinds)
CPASSERT(ASSOCIATED(mixed_env%subsys))
IF (PRESENT(input)) input => mixed_env%input
IF (PRESENT(cell_ref)) cell_ref => mixed_env%cell_ref
IF (PRESENT(mixed_energy)) mixed_energy => mixed_env%mixed_energy
IF (PRESENT(para_env)) para_env => mixed_env%para_env
IF (PRESENT(sub_para_env)) sub_para_env => mixed_env%sub_para_env
IF (PRESENT(cdft_control)) cdft_control => mixed_env%cdft_control
IF (PRESENT(subsys)) subsys => mixed_env%subsys
CALL cp_subsys_get(mixed_env%subsys, &
atomic_kinds=atomic_kinds, &
local_molecules=local_molecules, &
local_particles=local_particles, &
particles=particles, &
molecule_kinds=molecule_kinds, &
molecules=molecules, &
results=results, &
cell=cell)
IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els
IF (PRESENT(particle_set)) particle_set => particles%els
IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els
IF (PRESENT(molecule_set)) molecule_set => molecules%els
END SUBROUTINE get_mixed_env
! **************************************************************************************************
!> \brief Set the MIXED environment.
!> \param mixed_env the pointer to the mixed_env
!> \param atomic_kind_set ...
!> \param particle_set ...
!> \param local_particles ...
!> \param local_molecules ...
!> \param molecule_kind_set ...
!> \param molecule_set ...
!> \param cell_ref ...
!> \param mixed_energy ...
!> \param subsys ...
!> \param input ...
!> \param sub_para_env ...
!> \param cdft_control ...
! **************************************************************************************************
SUBROUTINE 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)
TYPE(mixed_environment_type), INTENT(INOUT) :: mixed_env
TYPE(atomic_kind_type), OPTIONAL, POINTER :: atomic_kind_set(:)
TYPE(particle_type), OPTIONAL, POINTER :: particle_set(:)
TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind_set(:)
TYPE(molecule_type), OPTIONAL, POINTER :: molecule_set(:)
TYPE(cell_type), OPTIONAL, POINTER :: cell_ref
TYPE(mixed_energy_type), OPTIONAL, POINTER :: mixed_energy
TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
TYPE(section_vals_type), OPTIONAL, POINTER :: input
TYPE(mp_para_env_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: sub_para_env
TYPE(mixed_cdft_type), OPTIONAL, POINTER :: cdft_control
TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
TYPE(molecule_list_type), POINTER :: molecules
TYPE(particle_list_type), POINTER :: particles
IF (PRESENT(cell_ref)) THEN
CALL cell_retain(cell_ref)
CALL cell_release(mixed_env%cell_ref)
mixed_env%cell_ref => cell_ref
END IF
IF (PRESENT(input)) THEN
CALL section_vals_retain(input)
CALL section_vals_release(mixed_env%input)
mixed_env%input => input
END IF
IF (PRESENT(mixed_energy)) mixed_env%mixed_energy => mixed_energy
IF (PRESENT(subsys)) THEN
IF (ASSOCIATED(mixed_env%subsys)) THEN
IF (.NOT. ASSOCIATED(mixed_env%subsys, subsys)) THEN
CALL cp_subsys_release(mixed_env%subsys)
END IF
END IF
mixed_env%subsys => subsys
END IF
IF (PRESENT(sub_para_env)) THEN
mixed_env%sub_para_env => sub_para_env
END IF
IF (PRESENT(cdft_control)) mixed_env%cdft_control => cdft_control
IF (PRESENT(atomic_kind_set)) THEN
CALL atomic_kind_list_create(atomic_kinds, &
els_ptr=atomic_kind_set)
CALL cp_subsys_set(mixed_env%subsys, &
atomic_kinds=atomic_kinds)
CALL atomic_kind_list_release(atomic_kinds)
END IF
IF (PRESENT(particle_set)) THEN
CALL particle_list_create(particles, &
els_ptr=particle_set)
CALL cp_subsys_set(mixed_env%subsys, &
particles=particles)
CALL particle_list_release(particles)
END IF
IF (PRESENT(local_particles)) THEN
CALL cp_subsys_set(mixed_env%subsys, &
local_particles=local_particles)
END IF
IF (PRESENT(local_molecules)) THEN
CALL cp_subsys_set(mixed_env%subsys, &
local_molecules=local_molecules)
END IF
IF (PRESENT(molecule_kind_set)) THEN
CALL molecule_kind_list_create(molecule_kinds, els_ptr=molecule_kind_set)
CALL cp_subsys_set(mixed_env%subsys, molecule_kinds=molecule_kinds)
CALL molecule_kind_list_release(molecule_kinds)
END IF
IF (PRESENT(molecule_set)) THEN
CALL molecule_list_create(molecules, els_ptr=molecule_set)
CALL cp_subsys_set(mixed_env%subsys, molecules=molecules)
CALL molecule_list_release(molecules)
END IF
END SUBROUTINE set_mixed_env
! **************************************************************************************************
!> \brief allocates and intitializes a mixed_env
!> \param mixed_env the object to create
!> \param para_env the parallel environment for the qs_env
!> \author fschiff 11.06
! **************************************************************************************************
SUBROUTINE mixed_env_create(mixed_env, para_env)
TYPE(mixed_environment_type), INTENT(OUT) :: mixed_env
TYPE(mp_para_env_type), INTENT(IN), TARGET :: para_env
mixed_env%para_env => para_env
CALL mixed_env%para_env%retain()
END SUBROUTINE mixed_env_create
! **************************************************************************************************
!> \brief releases the given mixed_env (see doc/ReferenceCounting.html)
!> \param mixed_env the object to release
!> \author fschiff 11.06
! **************************************************************************************************
SUBROUTINE mixed_env_release(mixed_env)
TYPE(mixed_environment_type), INTENT(INOUT) :: mixed_env
INTEGER :: i, ngroups
ngroups = SIZE(mixed_env%sub_para_env)
DO i = 1, ngroups
IF (ASSOCIATED(mixed_env%sub_para_env(i)%para_env)) THEN
CALL cp_logger_release(mixed_env%sub_logger(i)%p)
CALL mp_para_env_release(mixed_env%sub_para_env(i)%para_env)
END IF
END DO
DEALLOCATE (mixed_env%sub_para_env)
DEALLOCATE (mixed_env%sub_logger)
DEALLOCATE (mixed_env%energies)
IF (ASSOCIATED(mixed_env%par)) THEN
DEALLOCATE (mixed_env%par)
END IF
IF (ASSOCIATED(mixed_env%val)) THEN
DEALLOCATE (mixed_env%val)
END IF
CALL cell_release(mixed_env%cell_ref)
CALL mp_para_env_release(mixed_env%para_env)
CALL deallocate_mixed_energy(mixed_env%mixed_energy)
CALL cp_subsys_release(mixed_env%subsys)
CALL section_vals_release(mixed_env%input)
IF (ASSOCIATED(mixed_env%group_distribution)) THEN
DEALLOCATE (mixed_env%group_distribution)
END IF
IF (ASSOCIATED(mixed_env%cdft_control)) &
CALL mixed_cdft_type_release(mixed_env%cdft_control)
IF (ASSOCIATED(mixed_env%strength)) &
DEALLOCATE (mixed_env%strength)
END SUBROUTINE mixed_env_release
END MODULE mixed_environment_types