Detailed Description

Definition at line 159 of file ions.F90.

Inheritance diagram for ions_oct_m::ions_t:

Private Member Functions
procedure	copy => ions_copy

generic	assignment => copy

procedure	partition => ions_partition

procedure	init_interaction => ions_init_interaction

procedure	initialize => ions_initialize

procedure	update_quantity => ions_update_quantity

procedure	init_interaction_as_partner => ions_init_interaction_as_partner

procedure	copy_quantities_to_interaction => ions_copy_quantities_to_interaction

procedure	fold_atoms_into_cell => ions_fold_atoms_into_cell

procedure	min_distance => ions_min_distance

procedure	has_time_dependent_species => ions_has_time_dependent_species

procedure	val_charge => ions_val_charge

procedure	dipole => ions_dipole

procedure	translate => ions_translate

procedure	rotate => ions_rotate

procedure	global_force => ions_global_force

procedure	write_xyz => ions_write_xyz

procedure	read_xyz => ions_read_xyz

procedure	write_poscar => ions_write_poscar

procedure	write_crystal => ions_write_crystal

procedure	write_bild_forces_file => ions_write_bild_forces_file

procedure	write_vtk_geometry => ions_write_vtk_geometry

procedure	update_lattice_vectors => ions_update_lattice_vectors

procedure	symmetrize_atomic_coord => ions_symmetrize_atomic_coord

procedure	generate_mapping_symmetric_atoms => ions_generate_mapping_symmetric_atoms

procedure	print_spacegroup => ions_print_spacegroup

final	ions_finalize

Private Attributes
type(lattice_vectors_t)	latt

integer	natoms

type(atom_t), dimension(:), allocatable	atom

type(symmetries_t)	symm

type(distributed_t)	atoms_dist

integer, dimension(:,:), allocatable	map_symm_atoms
	Mapping: (atom, symm) -> atom_sym (where we know atom, symm) More...

integer, dimension(:,:), allocatable	inv_map_symm_atoms
	Mapping: (atom_prev, symm) -> atom (where we know atom, symm) More...

integer	nspecies
	Information about the species. More...

class(species_wrapper_t), dimension(:), allocatable	species

logical	only_user_def
	Do we want to treat only user-defined species? More...

logical, private	species_time_dependent
	For time-dependent user defined species. More...

logical	force_total_enforce

type(ion_interaction_t)	ion_interaction

logical, private	apply_global_force
	variables for external forces over the ions More...

type(tdf_t), private	global_force_function

Additional Inherited Members
Public Attributes inherited from charged_particles_oct_m::charged_particles_t
real(real64), dimension(:), allocatable, public	charge
	Charge of the particles. More...

Public Attributes inherited from classical_particles_oct_m::classical_particles_t
type(c_ptr), dimension(2), public	output_handle

type(space_t), public	space
	Dimensions of physical space. More...

integer, public	np
	Number of particles in the system. More...

real(real64), dimension(:), allocatable, public	mass
	Mass of the particles. More...

real(real64), dimension(:,:), allocatable, public	pos
	Position of the particles. More...

real(real64), dimension(:,:), allocatable, public	vel
	Velocity of the particles. More...

real(real64), dimension(:,:), allocatable, public	tot_force
	Total force acting on each particle. More...

real(real64), dimension(:), allocatable, public	lj_epsilon
	Lennard-Jones epsilon. More...

real(real64), dimension(:), allocatable, public	lj_sigma
	Lennard-Jones sigma. More...

logical, dimension(:), allocatable, public	fixed
	True if a giving particle is to be kept fixed during a propagation. More...

type(propagator_data_t), public	prop_data

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. 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_list_t), public	quantities
	List of quantities known by the system. More...

Member Function/Subroutine Documentation

◆ copy()

procedure ions_oct_m::ions_t::copy

private

Definition at line 187 of file ions.F90.

◆ assignment()

generic ions_oct_m::ions_t::assignment

private

Definition at line 188 of file ions.F90.

◆ partition()

procedure ions_oct_m::ions_t::partition

private

Definition at line 189 of file ions.F90.

◆ init_interaction()

procedure ions_oct_m::ions_t::init_interaction

private

Definition at line 190 of file ions.F90.

◆ initialize()

procedure ions_oct_m::ions_t::initialize

private

Definition at line 191 of file ions.F90.

◆ update_quantity()

procedure ions_oct_m::ions_t::update_quantity

private

Definition at line 192 of file ions.F90.

◆ init_interaction_as_partner()

procedure ions_oct_m::ions_t::init_interaction_as_partner

private

Definition at line 193 of file ions.F90.

◆ copy_quantities_to_interaction()

procedure ions_oct_m::ions_t::copy_quantities_to_interaction

private

Definition at line 194 of file ions.F90.

◆ fold_atoms_into_cell()

procedure ions_oct_m::ions_t::fold_atoms_into_cell

private

Definition at line 195 of file ions.F90.

◆ min_distance()

procedure ions_oct_m::ions_t::min_distance

private

Definition at line 196 of file ions.F90.

◆ has_time_dependent_species()

procedure ions_oct_m::ions_t::has_time_dependent_species

private

Definition at line 197 of file ions.F90.

◆ val_charge()

procedure ions_oct_m::ions_t::val_charge

private

Definition at line 198 of file ions.F90.

◆ dipole()

procedure ions_oct_m::ions_t::dipole

private

Definition at line 199 of file ions.F90.

◆ translate()

procedure ions_oct_m::ions_t::translate

private

Definition at line 200 of file ions.F90.

◆ rotate()

procedure ions_oct_m::ions_t::rotate

private

Definition at line 201 of file ions.F90.

◆ global_force()

procedure ions_oct_m::ions_t::global_force

private

Definition at line 202 of file ions.F90.

◆ write_xyz()

procedure ions_oct_m::ions_t::write_xyz

private

Definition at line 203 of file ions.F90.

◆ read_xyz()

procedure ions_oct_m::ions_t::read_xyz

private

Definition at line 204 of file ions.F90.

◆ write_poscar()

procedure ions_oct_m::ions_t::write_poscar

private

Definition at line 205 of file ions.F90.

◆ write_crystal()

procedure ions_oct_m::ions_t::write_crystal

private

Definition at line 206 of file ions.F90.

◆ write_bild_forces_file()

procedure ions_oct_m::ions_t::write_bild_forces_file

private

Definition at line 207 of file ions.F90.

◆ write_vtk_geometry()

procedure ions_oct_m::ions_t::write_vtk_geometry

private

Definition at line 208 of file ions.F90.

◆ update_lattice_vectors()

procedure ions_oct_m::ions_t::update_lattice_vectors

private

Definition at line 209 of file ions.F90.

◆ symmetrize_atomic_coord()

procedure ions_oct_m::ions_t::symmetrize_atomic_coord

private

Definition at line 210 of file ions.F90.

◆ generate_mapping_symmetric_atoms()

procedure ions_oct_m::ions_t::generate_mapping_symmetric_atoms

private

Definition at line 211 of file ions.F90.

◆ print_spacegroup()

procedure ions_oct_m::ions_t::print_spacegroup

private

Definition at line 212 of file ions.F90.

◆ ions_finalize()

final ions_oct_m::ions_t::ions_finalize

finalprivate

Definition at line 213 of file ions.F90.

Member Data Documentation

◆ latt

type(lattice_vectors_t) ions_oct_m::ions_t::latt

private

Definition at line 162 of file ions.F90.

◆ natoms

integer ions_oct_m::ions_t::natoms

private

Definition at line 164 of file ions.F90.

◆ atom

type(atom_t), dimension(:), allocatable ions_oct_m::ions_t::atom

private

Definition at line 165 of file ions.F90.

◆ symm

type(symmetries_t) ions_oct_m::ions_t::symm

private

Definition at line 167 of file ions.F90.

◆ atoms_dist

type(distributed_t) ions_oct_m::ions_t::atoms_dist

private

Definition at line 169 of file ions.F90.

◆ map_symm_atoms

integer, dimension(:,:), allocatable ions_oct_m::ions_t::map_symm_atoms

private

Mapping: (atom, symm) -> atom_sym (where we know atom, symm)

Definition at line 171 of file ions.F90.

◆ inv_map_symm_atoms

integer, dimension(:,:), allocatable ions_oct_m::ions_t::inv_map_symm_atoms

private

Mapping: (atom_prev, symm) -> atom (where we know atom, symm)

Definition at line 172 of file ions.F90.

◆ nspecies

integer ions_oct_m::ions_t::nspecies

private

Information about the species.

Definition at line 175 of file ions.F90.

◆ species

class(species_wrapper_t), dimension(:), allocatable ions_oct_m::ions_t::species

private

Definition at line 176 of file ions.F90.

◆ only_user_def

logical ions_oct_m::ions_t::only_user_def

private

Do we want to treat only user-defined species?

Definition at line 177 of file ions.F90.

◆ species_time_dependent

logical, private ions_oct_m::ions_t::species_time_dependent

private

For time-dependent user defined species.

Definition at line 178 of file ions.F90.

◆ force_total_enforce

logical ions_oct_m::ions_t::force_total_enforce

private

Definition at line 180 of file ions.F90.

◆ ion_interaction

type(ion_interaction_t) ions_oct_m::ions_t::ion_interaction

private

Definition at line 181 of file ions.F90.

◆ apply_global_force

logical, private ions_oct_m::ions_t::apply_global_force

private

variables for external forces over the ions

Definition at line 184 of file ions.F90.

◆ global_force_function

type(tdf_t), private ions_oct_m::ions_t::global_force_function

private

Definition at line 185 of file ions.F90.

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

ions/ions.F90

Detailed Description

Private Member Functions

Private Attributes

Additional Inherited Members

Member Function/Subroutine Documentation

◆ copy()

◆ assignment()

◆ partition()

◆ init_interaction()

◆ initialize()

◆ update_quantity()

◆ init_interaction_as_partner()

◆ copy_quantities_to_interaction()

◆ fold_atoms_into_cell()

◆ min_distance()

◆ has_time_dependent_species()

◆ val_charge()

◆ dipole()

◆ translate()

◆ rotate()

◆ global_force()

◆ write_xyz()

◆ read_xyz()

◆ write_poscar()

◆ write_crystal()

◆ write_bild_forces_file()

◆ write_vtk_geometry()

◆ update_lattice_vectors()

◆ symmetrize_atomic_coord()

◆ generate_mapping_symmetric_atoms()

◆ print_spacegroup()

◆ ions_finalize()

Member Data Documentation

◆ latt

◆ natoms

◆ atom

◆ symm

◆ atoms_dist

◆ map_symm_atoms

◆ inv_map_symm_atoms

◆ nspecies

◆ species

◆ only_user_def

◆ species_time_dependent

◆ force_total_enforce

◆ ion_interaction

◆ apply_global_force

◆ global_force_function