ensemble_oct_m::ensemble_t Interface Reference

the ensemble class More...

Detailed Description

the ensemble class

The ensemble class extends the multisystem_t and is aimed at multitrajectory simulations. For this, it contains many copies (replicas) of the same system.

Note

Currently, the implementation enforces that systems contained in an ensemble need to be of the multisystem_basic_t type.

Definition at line 138 of file ensemble.F90.

Inheritance diagram for ensemble_oct_m::ensemble_t:

Private Member Functions
procedure	create_interactions => ensemble_create_interactions
procedure	add_partners_to_list => ensemble_add_partners_to_list
final	ensemble_finalizer

Private Attributes
integer	nreplica
	number of replicas in the ensemble More...
real(real64), dimension(:), allocatable	weights
	weights for averaging over replicas (normalized to 1) More...
integer	distribution_type
	type of distribution to define replicas More...

Additional Inherited Members
Public Attributes inherited from system_oct_m::system_t
type(iteration_counter_t), public	iteration
class(algorithm_t), pointer, public	algo => null()
integer, dimension(:), allocatable, public	supported_interactions
type(interaction_list_t), public	interactions
	List with all the interactions of this system. More...
type(mpi_grp_t), public	grp
	mpi group for this system More...
real(real64), public	kinetic_energy
	Energy not from interactions, like the kinetic energy. More...
real(real64), public	potential_energy
	Energy from the interactions with external systems. More...
real(real64), public	internal_energy
	Energy from the interactions with itself and for containers the kinetic energy of its constituents. More...
real(real64), public	total_energy
	Sum of internal, external, and self energy. More...
Public Attributes inherited from interaction_partner_oct_m::interaction_partner_t
type(namespace_t), public	namespace
integer, dimension(:), allocatable, public	supported_interactions_as_partner
	list of interactions, which support this interaction_partner_t as partner More...
type(quantity_t), dimension(max_quantities), public	quantities
	Array of all possible quantities. The elements of the array are accessed using the quantity`s identifiers. More...

Member Function/Subroutine Documentation

create_interactions()

procedure ensemble_oct_m::ensemble_t::create_interactions

private

Definition at line 144 of file ensemble.F90.

add_partners_to_list()

procedure ensemble_oct_m::ensemble_t::add_partners_to_list

private

Definition at line 145 of file ensemble.F90.

ensemble_finalizer()

final ensemble_oct_m::ensemble_t::ensemble_finalizer

finalprivate

Definition at line 146 of file ensemble.F90.

Member Data Documentation

nreplica

integer ensemble_oct_m::ensemble_t::nreplica

private

number of replicas in the ensemble

Definition at line 139 of file ensemble.F90.

weights

real(real64), dimension(:), allocatable ensemble_oct_m::ensemble_t::weights

private

weights for averaging over replicas (normalized to 1)

Definition at line 140 of file ensemble.F90.

distribution_type

integer ensemble_oct_m::ensemble_t::distribution_type

private

type of distribution to define replicas

Definition at line 141 of file ensemble.F90.

---

The documentation for this interface was generated from the following file:

• multisystem/core/ensemble.F90