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ion_dynamics_oct_m::ion_dynamics_t Type Reference

Detailed Description

Definition at line 195 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) cell_mass
 fictitious mass W for the cell (barostat) dynamics More...
 
integer cell_mass_scheme
 how the fictitious cell mass is determined More...
 
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 236 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 237 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 238 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 239 of file ion_dynamics.F90.

Member Data Documentation

◆ move_ions

logical ion_dynamics_oct_m::ion_dynamics_t::move_ions
private

Definition at line 197 of file ion_dynamics.F90.

◆ relax_cell

logical ion_dynamics_oct_m::ion_dynamics_t::relax_cell
private

Definition at line 198 of file ion_dynamics.F90.

◆ constant_velocity

logical ion_dynamics_oct_m::ion_dynamics_t::constant_velocity
private

Definition at line 199 of file ion_dynamics.F90.

◆ thermostat

integer ion_dynamics_oct_m::ion_dynamics_t::thermostat
private

Definition at line 200 of file ion_dynamics.F90.

◆ dt

real(real64) ion_dynamics_oct_m::ion_dynamics_t::dt
private

Definition at line 201 of file ion_dynamics.F90.

◆ current_temperature

real(real64) ion_dynamics_oct_m::ion_dynamics_t::current_temperature
private

Definition at line 202 of file ion_dynamics.F90.

◆ oldforce

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

Definition at line 204 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 207 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 210 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 211 of file ion_dynamics.F90.

◆ cell_vel

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

Definition at line 212 of file ion_dynamics.F90.

◆ initial_rlattice

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

Definition at line 213 of file ion_dynamics.F90.

◆ strain

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

Definition at line 214 of file ion_dynamics.F90.

◆ cell_mass

real(real64) ion_dynamics_oct_m::ion_dynamics_t::cell_mass
private

fictitious mass W for the cell (barostat) dynamics

Definition at line 216 of file ion_dynamics.F90.

◆ cell_mass_scheme

integer ion_dynamics_oct_m::ion_dynamics_t::cell_mass_scheme
private

how the fictitious cell mass is determined

Definition at line 217 of file ion_dynamics.F90.

◆ pressure

real(real64) ion_dynamics_oct_m::ion_dynamics_t::pressure
private

An optional external pressure.

Definition at line 219 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 222 of file ion_dynamics.F90.

◆ symm

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

Definition at line 223 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 226 of file ion_dynamics.F90.

◆ temperature_function

type(tdf_t) ion_dynamics_oct_m::ion_dynamics_t::temperature_function
private

Definition at line 227 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 230 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 231 of file ion_dynamics.F90.

◆ time

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

Definition at line 231 of file ion_dynamics.F90.

◆ dependent

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

Definition at line 231 of file ion_dynamics.F90.

◆ displacements

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

Definition at line 231 of file ion_dynamics.F90.

◆ driving

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

Definition at line 231 of file ion_dynamics.F90.

◆ the

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

Definition at line 231 of file ion_dynamics.F90.

◆ ions

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

Definition at line 231 of file ion_dynamics.F90.

◆ ions_t0

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

Definition at line 232 of file ion_dynamics.F90.

◆ ionic_scale

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

Definition at line 234 of file ion_dynamics.F90.

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