mimic_subsystems Module

fragment types

Uses

Contents

Derived Types

Subroutines

init_subsystem define_fragments

Derived Types

type, public :: subsystem_type

subsystem which is a collection of atoms

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	id			ID of the code
real(kind=dp),	public		::	factor			factor to be applied for forces contribution (most likely to be either 1.0 or -1.0)
integer,	public		::	num_atoms			total number of atoms within subsystem
type(atom_type),	public,	dimension(:), allocatable	::	atoms			list of atoms
integer,	public		::	num_fragments			total number of fragments within subsystem
type(fragment_type),	public,	dimension(:), allocatable	::	fragments			list of fragments in within subsystem
integer,	public		::	num_sr_atoms			number of short-range atoms
type(atom_type),	public,	dimension(:), allocatable	::	sr_atoms			list of short-range atoms
integer,	public		::	num_sr_fragments			number of short-range fragments
type(fragment_type),	public,	dimension(:), allocatable	::	sr_fragments			list of short-range fragments
integer,	public		::	num_lr_atoms			number of long-range atoms
type(atom_type),	public,	dimension(:), allocatable	::	lr_atoms			list of long-range atoms
integer,	public		::	num_lr_fragments			number of long-range fragments
type(fragment_type),	public,	dimension(:), allocatable	::	lr_fragments			list of long-range fragments

Type-Bound Procedures

procedure, public :: init => init_subsystem
procedure, public :: define_fragments

Subroutines

private subroutine init_subsystem(this, id, factor, atoms)

Arguments

Type	Intent	Optional	Attributes		Name
class(subsystem_type),	intent(inout)			::	this
integer,	intent(in)			::	id
real(kind=dp),	intent(in)			::	factor
type(atom_type),	intent(in),		dimension(:)	::	atoms

private subroutine define_fragments(this, num_fragments, fragment_definitions)

Arguments

Type	Intent	Optional	Attributes		Name
class(subsystem_type),	intent(inout)			::	this
integer,	intent(in)			::	num_fragments
integer,	intent(in),		dimension(0:num_fragments)	::	fragment_definitions