ion_dynamics_oct_m::ion_dynamics_t Type Reference

Detailed Description

Definition at line 189 of file ion_dynamics.F90.

Public Attributes
real(real64), public	ionic_scale

Private Member Functions
procedure	ions_move => ion_dynamics_ions_move
procedure	cell_relax => ion_dynamics_cell_relax
	Is the cell dynamics activated or not. More...
procedure	update_stress => ion_dynamics_update_stress
	Updates the stress tensor for the ion dynamics. More...
procedure	is_active => ion_dynamics_is_active
	Is the cell dynamics activated or not. More...

Private Attributes
logical	move_ions
logical	relax_cell
logical	constant_velocity
integer	thermostat
real(real64)	dt
real(real64)	current_temperature
real(real64), dimension(:, :), allocatable	oldforce
real(real64), dimension(:, :), allocatable	old_pos
	the old positions for Verlet (used for the Nose-Hoover) More...
real(real64), dimension(:), allocatable	cell_force
	variables for the cell dynamics More...
real(real64), dimension(:), allocatable	old_cell_force
real(real64), dimension(:), allocatable	cell_vel
real(real64), dimension(:,:), allocatable	initial_rlattice
real(real64), dimension(:), allocatable	strain
real(real64)	pressure
	An optional external pressure. More...
logical	symmetrize = .false.
	Do we use symmetries or not. More...
type(symmetrizer_t), pointer	symm
type(nose_hoover_t), dimension(1:2)	nh
	variables for the Nose-Hoover thermostat More...
type(tdf_t)	temperature_function
logical	drive_ions
	variables for driven ions More...
type(ion_td_displacement_t), dimension(:), allocatable	td_displacements
type(ion_td_displacement_t), allocatable	time
type(ion_td_displacement_t), allocatable	dependent
type(ion_td_displacement_t), allocatable	displacements
type(ion_td_displacement_t), allocatable	driving
type(ion_td_displacement_t), allocatable	the
type(ion_td_displacement_t), allocatable	ions
type(ions_t), pointer	ions_t0

Member Function/Subroutine Documentation

ions_move()

procedure ion_dynamics_oct_m::ion_dynamics_t::ions_move

private

Definition at line 227 of file ion_dynamics.F90.

cell_relax()

procedure ion_dynamics_oct_m::ion_dynamics_t::cell_relax

private

Is the cell dynamics activated or not.

Definition at line 228 of file ion_dynamics.F90.

update_stress()

procedure ion_dynamics_oct_m::ion_dynamics_t::update_stress

private

Updates the stress tensor for the ion dynamics.

Definition at line 229 of file ion_dynamics.F90.

is_active()

procedure ion_dynamics_oct_m::ion_dynamics_t::is_active

private

Is the cell dynamics activated or not.

Definition at line 230 of file ion_dynamics.F90.

Member Data Documentation

move_ions

logical ion_dynamics_oct_m::ion_dynamics_t::move_ions

private

Definition at line 191 of file ion_dynamics.F90.

relax_cell

logical ion_dynamics_oct_m::ion_dynamics_t::relax_cell

private

Definition at line 192 of file ion_dynamics.F90.

constant_velocity

logical ion_dynamics_oct_m::ion_dynamics_t::constant_velocity

private

Definition at line 193 of file ion_dynamics.F90.

thermostat

integer ion_dynamics_oct_m::ion_dynamics_t::thermostat

private

Definition at line 194 of file ion_dynamics.F90.

dt

real(real64) ion_dynamics_oct_m::ion_dynamics_t::dt

private

Definition at line 195 of file ion_dynamics.F90.

current_temperature

real(real64) ion_dynamics_oct_m::ion_dynamics_t::current_temperature

private

Definition at line 196 of file ion_dynamics.F90.

oldforce

real(real64), dimension(:, :), allocatable ion_dynamics_oct_m::ion_dynamics_t::oldforce

private

Definition at line 198 of file ion_dynamics.F90.

old_pos

real(real64), dimension(:, :), allocatable ion_dynamics_oct_m::ion_dynamics_t::old_pos

private

the old positions for Verlet (used for the Nose-Hoover)

Definition at line 201 of file ion_dynamics.F90.

cell_force

real(real64), dimension(:), allocatable ion_dynamics_oct_m::ion_dynamics_t::cell_force

private

variables for the cell dynamics

Definition at line 204 of file ion_dynamics.F90.

old_cell_force

real(real64), dimension(:), allocatable ion_dynamics_oct_m::ion_dynamics_t::old_cell_force

private

Definition at line 205 of file ion_dynamics.F90.

cell_vel

real(real64), dimension(:), allocatable ion_dynamics_oct_m::ion_dynamics_t::cell_vel

private

Definition at line 206 of file ion_dynamics.F90.

initial_rlattice

real(real64), dimension(:,:), allocatable ion_dynamics_oct_m::ion_dynamics_t::initial_rlattice

private

Definition at line 207 of file ion_dynamics.F90.

strain

real(real64), dimension(:), allocatable ion_dynamics_oct_m::ion_dynamics_t::strain

private

Definition at line 208 of file ion_dynamics.F90.

pressure

real(real64) ion_dynamics_oct_m::ion_dynamics_t::pressure

private

An optional external pressure.

Definition at line 210 of file ion_dynamics.F90.

symmetrize

logical ion_dynamics_oct_m::ion_dynamics_t::symmetrize = .false.

private

Do we use symmetries or not.

Definition at line 213 of file ion_dynamics.F90.

symm

type(symmetrizer_t), pointer ion_dynamics_oct_m::ion_dynamics_t::symm

private

Definition at line 214 of file ion_dynamics.F90.

nh

type(nose_hoover_t), dimension(1:2) ion_dynamics_oct_m::ion_dynamics_t::nh

private

variables for the Nose-Hoover thermostat

Definition at line 217 of file ion_dynamics.F90.

temperature_function

type(tdf_t) ion_dynamics_oct_m::ion_dynamics_t::temperature_function

private

Definition at line 218 of file ion_dynamics.F90.

drive_ions

logical ion_dynamics_oct_m::ion_dynamics_t::drive_ions

private

variables for driven ions

Definition at line 221 of file ion_dynamics.F90.

td_displacements

type(ion_td_displacement_t), dimension(:), allocatable ion_dynamics_oct_m::ion_dynamics_t::td_displacements

private

Definition at line 222 of file ion_dynamics.F90.

time

type(ion_td_displacement_t), allocatable ion_dynamics_oct_m::ion_dynamics_t::time

private

Definition at line 222 of file ion_dynamics.F90.

dependent

type(ion_td_displacement_t), allocatable ion_dynamics_oct_m::ion_dynamics_t::dependent

private

Definition at line 222 of file ion_dynamics.F90.

displacements

type(ion_td_displacement_t), allocatable ion_dynamics_oct_m::ion_dynamics_t::displacements

private

Definition at line 222 of file ion_dynamics.F90.

driving

type(ion_td_displacement_t), allocatable ion_dynamics_oct_m::ion_dynamics_t::driving

private

Definition at line 222 of file ion_dynamics.F90.

the

type(ion_td_displacement_t), allocatable ion_dynamics_oct_m::ion_dynamics_t::the

private

Definition at line 222 of file ion_dynamics.F90.

ions

type(ion_td_displacement_t), allocatable ion_dynamics_oct_m::ion_dynamics_t::ions

private

Definition at line 222 of file ion_dynamics.F90.

ions_t0

type(ions_t), pointer ion_dynamics_oct_m::ion_dynamics_t::ions_t0

private

Definition at line 223 of file ion_dynamics.F90.

ionic_scale

real(real64), public ion_dynamics_oct_m::ion_dynamics_t::ionic_scale

Definition at line 225 of file ion_dynamics.F90.

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

• ions/ion_dynamics.F90