Data Types
type	embed_env_type
	Embedding environment type. More...

type	opt_dmfet_pot_type
	Type containing main data for matrix embedding potential optimization. More...

type	opt_embed_pot_type
	Type containing main data for embedding potential optimization. More...

Functions/Subroutines
subroutine, public	get_embed_env (embed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell, cell_ref, para_env, sub_para_env, subsys, input, results, pot_energy)
	Get the embed environment.

subroutine, public	set_embed_env (embed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell_ref, subsys, input, sub_para_env)
	...

subroutine, public	embed_env_create (embed_env, para_env)
	...

subroutine, public	embed_env_release (embed_env)
	...

Function/Subroutine Documentation

◆ get_embed_env()

subroutine, public embed_types::get_embed_env	(	type(embed_env_type), intent(in)	embed_env,
		type(atomic_kind_type), dimension(:), optional, pointer	atomic_kind_set,
		type(particle_type), dimension(:), optional, pointer	particle_set,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(molecule_kind_type), dimension(:), optional, pointer	molecule_kind_set,
		type(molecule_type), dimension(:), optional, pointer	molecule_set,
		type(cell_type), optional, pointer	cell,
		type(cell_type), optional, pointer	cell_ref,
		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,
		real(kind=dp), optional	pot_energy
	)

Get the embed environment.

Parameters

Definition at line 162 of file embed_types.F.

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subroutine, public embed_types::set_embed_env	(	type(embed_env_type), intent(inout)	embed_env,
		type(atomic_kind_type), dimension(:), optional, pointer	atomic_kind_set,
		type(particle_type), dimension(:), optional, pointer	particle_set,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(molecule_kind_type), dimension(:), optional, pointer	molecule_kind_set,
		type(molecule_type), dimension(:), optional, pointer	molecule_set,
		type(cell_type), optional, pointer	cell_ref,
		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
	)

...

Parameters

Definition at line 227 of file embed_types.F.

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subroutine, public embed_types::embed_env_create	(	type(embed_env_type), intent(out)	embed_env,
		type(mp_para_env_type), intent(in), target	para_env
	)

...

Parameters

embed_env	...
para_env	the parallel environment for the qs_env

Definition at line 311 of file embed_types.F.

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subroutine, public embed_types::embed_env_release ( type(embed_env_type), intent(inout) embed_env )

...

Parameters

embed_env ...

Definition at line 325 of file embed_types.F.

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