Class describing the electron system. More...

Detailed Description

Class describing the electron system.

This class describes a system of electrons and ions.

Todo:: move the ions into their own ions_t class.

Definition at line 214 of file electrons.F90.

Inheritance diagram for electrons_oct_m::electrons_t:

Private Member Functions
procedure	init_interaction => electrons_init_interaction

procedure	init_parallelization => electrons_init_parallelization

procedure	init_algorithm => electrons_init_algorithm

procedure	initial_conditions => electrons_initial_conditions

procedure	do_algorithmic_operation => electrons_do_algorithmic_operation

procedure	is_tolerance_reached => electrons_is_tolerance_reached

procedure	update_quantity => electrons_update_quantity

procedure	init_interaction_as_partner => electrons_init_interaction_as_partner

procedure	copy_quantities_to_interaction => electrons_copy_quantities_to_interaction

procedure	output_start => electrons_output_start

procedure	output_write => electrons_output_write

procedure	output_finish => electrons_output_finish

procedure	process_is_slave => electrons_process_is_slave

procedure	restart_write_data => electrons_restart_write_data

procedure	restart_read_data => electrons_restart_read_data

procedure	update_kinetic_energy => electrons_update_kinetic_energy

procedure	propagation_start => electrons_propagation_start

final	electrons_finalize

Private Attributes
type(electron_space_t)	space

class(ions_t), pointer	ions => NULL()
	the ion component of the system More...

type(photons_t), pointer	photons => null()

type(grid_t)	gr
	the mesh More...

type(states_elec_t)	st
	the states More...

type(v_ks_t)	ks
	the Kohn-Sham potentials More...

type(output_t)	outp
	the output More...

type(multicomm_t)	mc
	index and domain communicators More...

type(hamiltonian_elec_t)	hm
	the Hamiltonian More...

type(td_t)	td
	everything related to time propagation More...

type(current_t)	current_calculator

type(dipole_t)	dipole
	total dipole of electrons and ions More...

type(scf_t)	scf
	SCF for BOMD. More...

type(kpoints_t)	kpoints
	the k-points More...

logical	generate_epot

type(states_elec_t)	st_copy
	copy of the states More...

class(lasers_t), pointer	lasers => null()
	lasers More...

class(gauge_field_t), pointer	gfield => null()
	gauge field More...

type(partner_list_t)	ext_partners

type(xc_interaction_t), pointer	xc_interaction => null()

logical	ions_propagated = .false.

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

◆ init_interaction()

procedure electrons_oct_m::electrons_t::init_interaction

private

Definition at line 249 of file electrons.F90.

◆ init_parallelization()

procedure electrons_oct_m::electrons_t::init_parallelization

private

Definition at line 250 of file electrons.F90.

◆ init_algorithm()

procedure electrons_oct_m::electrons_t::init_algorithm

private

Definition at line 251 of file electrons.F90.

◆ initial_conditions()

procedure electrons_oct_m::electrons_t::initial_conditions

private

Definition at line 252 of file electrons.F90.

◆ do_algorithmic_operation()

procedure electrons_oct_m::electrons_t::do_algorithmic_operation

private

Definition at line 253 of file electrons.F90.

◆ is_tolerance_reached()

procedure electrons_oct_m::electrons_t::is_tolerance_reached

private

Definition at line 254 of file electrons.F90.

◆ update_quantity()

procedure electrons_oct_m::electrons_t::update_quantity

private

Definition at line 255 of file electrons.F90.

◆ init_interaction_as_partner()

procedure electrons_oct_m::electrons_t::init_interaction_as_partner

private

Definition at line 256 of file electrons.F90.

◆ copy_quantities_to_interaction()

procedure electrons_oct_m::electrons_t::copy_quantities_to_interaction

private

Definition at line 257 of file electrons.F90.

◆ output_start()

procedure electrons_oct_m::electrons_t::output_start

private

Definition at line 258 of file electrons.F90.

◆ output_write()

procedure electrons_oct_m::electrons_t::output_write

private

Definition at line 259 of file electrons.F90.

◆ output_finish()

procedure electrons_oct_m::electrons_t::output_finish

private

Definition at line 260 of file electrons.F90.

◆ process_is_slave()

procedure electrons_oct_m::electrons_t::process_is_slave

private

Definition at line 261 of file electrons.F90.

◆ restart_write_data()

procedure electrons_oct_m::electrons_t::restart_write_data

private

Definition at line 262 of file electrons.F90.

◆ restart_read_data()

procedure electrons_oct_m::electrons_t::restart_read_data

private

Definition at line 263 of file electrons.F90.

◆ update_kinetic_energy()

procedure electrons_oct_m::electrons_t::update_kinetic_energy

private

Definition at line 264 of file electrons.F90.

◆ propagation_start()

procedure electrons_oct_m::electrons_t::propagation_start

private

Definition at line 265 of file electrons.F90.

◆ electrons_finalize()

final electrons_oct_m::electrons_t::electrons_finalize

finalprivate

Definition at line 266 of file electrons.F90.

Member Data Documentation

◆ space

type(electron_space_t) electrons_oct_m::electrons_t::space

private

Definition at line 216 of file electrons.F90.

◆ ions

class(ions_t), pointer electrons_oct_m::electrons_t::ions => NULL()

private

the ion component of the system

Definition at line 217 of file electrons.F90.

◆ photons

type(photons_t), pointer electrons_oct_m::electrons_t::photons => null()

private

Definition at line 218 of file electrons.F90.

◆ gr

type(grid_t) electrons_oct_m::electrons_t::gr

private

the mesh

Definition at line 219 of file electrons.F90.

◆ st

type(states_elec_t) electrons_oct_m::electrons_t::st

private

the states

Definition at line 220 of file electrons.F90.

◆ ks

type(v_ks_t) electrons_oct_m::electrons_t::ks

private

the Kohn-Sham potentials

Definition at line 221 of file electrons.F90.

◆ outp

type(output_t) electrons_oct_m::electrons_t::outp

private

the output

Definition at line 222 of file electrons.F90.

◆ mc

type(multicomm_t) electrons_oct_m::electrons_t::mc

private

index and domain communicators

Definition at line 223 of file electrons.F90.

◆ hm

type(hamiltonian_elec_t) electrons_oct_m::electrons_t::hm

private

the Hamiltonian

Definition at line 224 of file electrons.F90.

◆ td

type(td_t) electrons_oct_m::electrons_t::td

private

everything related to time propagation

Definition at line 225 of file electrons.F90.

◆ current_calculator

type(current_t) electrons_oct_m::electrons_t::current_calculator

private

Definition at line 226 of file electrons.F90.

◆ dipole

type(dipole_t) electrons_oct_m::electrons_t::dipole

private

total dipole of electrons and ions

Definition at line 227 of file electrons.F90.

◆ scf

type(scf_t) electrons_oct_m::electrons_t::scf

private

SCF for BOMD.

Definition at line 228 of file electrons.F90.

◆ kpoints

type(kpoints_t) electrons_oct_m::electrons_t::kpoints

private

the k-points

Definition at line 230 of file electrons.F90.

◆ generate_epot

logical electrons_oct_m::electrons_t::generate_epot

private

Definition at line 232 of file electrons.F90.

◆ st_copy

type(states_elec_t) electrons_oct_m::electrons_t::st_copy

private

copy of the states

Definition at line 234 of file electrons.F90.

◆ lasers

class(lasers_t), pointer electrons_oct_m::electrons_t::lasers => null()

private

lasers

Definition at line 237 of file electrons.F90.

◆ gfield

class(gauge_field_t), pointer electrons_oct_m::electrons_t::gfield => null()

private

gauge field

Definition at line 238 of file electrons.F90.

◆ ext_partners

type(partner_list_t) electrons_oct_m::electrons_t::ext_partners

private

Definition at line 242 of file electrons.F90.

◆ xc_interaction

type(xc_interaction_t), pointer electrons_oct_m::electrons_t::xc_interaction => null()

private

Definition at line 245 of file electrons.F90.

◆ ions_propagated

logical electrons_oct_m::electrons_t::ions_propagated = .false.

private

Definition at line 247 of file electrons.F90.

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

electrons/electrons.F90

Detailed Description

Private Member Functions

Private Attributes

Additional Inherited Members

Member Function/Subroutine Documentation

◆ init_interaction()

◆ init_parallelization()

◆ init_algorithm()

◆ initial_conditions()

◆ do_algorithmic_operation()

◆ is_tolerance_reached()

◆ update_quantity()

◆ init_interaction_as_partner()

◆ copy_quantities_to_interaction()

◆ output_start()

◆ output_write()

◆ output_finish()

◆ process_is_slave()

◆ restart_write_data()

◆ restart_read_data()

◆ update_kinetic_energy()

◆ propagation_start()

◆ electrons_finalize()

Member Data Documentation

◆ space

◆ ions

◆ photons

◆ gr

◆ st

◆ ks

◆ outp

◆ mc

◆ hm

◆ td

◆ current_calculator

◆ dipole

◆ scf

◆ kpoints

◆ generate_epot

◆ st_copy

◆ lasers

◆ gfield

◆ ext_partners

◆ xc_interaction

◆ ions_propagated