ion_dynamics_oct_m Module Reference

Data Types
type	cell_state_t
type	ion_dynamics_t
type	ion_state_t
type	ion_td_displacement_t
type	nose_hoover_t

Functions/Subroutines
subroutine, public	ion_dynamics_init (this, namespace, ions)
subroutine, public	ion_dynamics_end (this)
subroutine, public	ion_dynamics_propagate (this, ions, time, dt, namespace)
subroutine	nh_chain (this, ions)
subroutine, public	ion_dynamics_propagate_vel (this, ions, atoms_moved)
subroutine, public	ion_dynamics_verlet_step1 (ions, q, v, fold, dt)
	A bare verlet integrator. More...
subroutine, public	ion_dynamics_verlet_step2 (ions, v, fold, fnew, dt)
	A bare verlet integrator. More...
subroutine, public	ion_dynamics_save_state (this, ions, state)
subroutine, public	ion_dynamics_restore_state (this, ions, state)
logical pure function, public	ion_dynamics_ions_move (this)
logical pure function, public	ion_dynamics_drive_ions (this)
real(real64) function, public	ion_dynamics_temperature (ions)
	This function returns the ionic temperature in energy units. More...
logical function, public	ion_dynamics_freeze (this)
	Freezes the ionic movement. More...
subroutine, public	ion_dynamics_unfreeze (this)
	Unfreezes the ionic movement. More...
subroutine, public	ion_dynamics_dump (this, restart, ierr)
subroutine, public	ion_dynamics_load (this, restart, ierr)
subroutine, public	electrons_lattice_vectors_update (namespace, gr, space, psolver, kpoints, mc, qtot, new_latt)

Variables
integer, parameter	thermo_none = 0
integer, parameter	thermo_scal = 1
integer, parameter	thermo_nh = 2

Function/Subroutine Documentation

ion_dynamics_init()

subroutine, public ion_dynamics_oct_m::ion_dynamics_init	(	type(ion_dynamics_t), intent(out)	this,
		type(namespace_t), intent(in)	namespace,
		type(ions_t), intent(inout)	ions
	)

Definition at line 232 of file ion_dynamics.F90.

ion_dynamics_end()

subroutine, public ion_dynamics_oct_m::ion_dynamics_end

(

type(ion_dynamics_t), intent(inout)

this

)

Definition at line 624 of file ion_dynamics.F90.

ion_dynamics_propagate()

subroutine, public ion_dynamics_oct_m::ion_dynamics_propagate	(	type(ion_dynamics_t), intent(inout)	this,
		type(ions_t), intent(inout)	ions,
		real(real64), intent(in)	time,
		real(real64), intent(in)	dt,
		type(namespace_t), intent(in)	namespace
	)

Definition at line 648 of file ion_dynamics.F90.

nh_chain()

subroutine ion_dynamics_oct_m::nh_chain ( type(ion_dynamics_t), intent(inout)  this, type(ions_t), intent(inout)  ions  )

private

Definition at line 751 of file ion_dynamics.F90.

ion_dynamics_propagate_vel()

subroutine, public ion_dynamics_oct_m::ion_dynamics_propagate_vel	(	type(ion_dynamics_t), intent(inout)	this,
		type(ions_t), intent(inout)	ions,
		logical, intent(out), optional	atoms_moved
	)

Parameters

[out]

atoms_moved

Returns true if the atoms were moved by this function.

Definition at line 795 of file ion_dynamics.F90.

ion_dynamics_verlet_step1()

subroutine, public ion_dynamics_oct_m::ion_dynamics_verlet_step1	(	type(ions_t), intent(in)	ions,
		real(real64), dimension(:, :), intent(inout)	q,
		real(real64), dimension(:, :), intent(inout)	v,
		real(real64), dimension(:, :), intent(in)	fold,
		real(real64), intent(in)	dt
	)

A bare verlet integrator.

Definition at line 851 of file ion_dynamics.F90.

ion_dynamics_verlet_step2()

subroutine, public ion_dynamics_oct_m::ion_dynamics_verlet_step2	(	type(ions_t), intent(in)	ions,
		real(real64), dimension(:, :), intent(inout)	v,
		real(real64), dimension(:, :), intent(in)	fold,
		real(real64), dimension(:, :), intent(in)	fnew,
		real(real64), intent(in)	dt
	)

A bare verlet integrator.

Definition at line 886 of file ion_dynamics.F90.

ion_dynamics_save_state()

subroutine, public ion_dynamics_oct_m::ion_dynamics_save_state	(	type(ion_dynamics_t), intent(in)	this,
		type(ions_t), intent(in)	ions,
		type(ion_state_t), intent(out)	state
	)

Definition at line 919 of file ion_dynamics.F90.

ion_dynamics_restore_state()

subroutine, public ion_dynamics_oct_m::ion_dynamics_restore_state	(	type(ion_dynamics_t), intent(inout)	this,
		type(ions_t), intent(inout)	ions,
		type(ion_state_t), intent(inout)	state
	)

Definition at line 946 of file ion_dynamics.F90.

ion_dynamics_ions_move()

logical pure function, public ion_dynamics_oct_m::ion_dynamics_ions_move

(

type(ion_dynamics_t), intent(in)

this

)

Definition at line 973 of file ion_dynamics.F90.

ion_dynamics_drive_ions()

logical pure function, public ion_dynamics_oct_m::ion_dynamics_drive_ions

(

type(ion_dynamics_t), intent(in)

this

)

Definition at line 982 of file ion_dynamics.F90.

ion_dynamics_temperature()

real(real64) function, public ion_dynamics_oct_m::ion_dynamics_temperature

(

type(ions_t), intent(in)

ions

)

This function returns the ionic temperature in energy units.

Definition at line 992 of file ion_dynamics.F90.

ion_dynamics_freeze()

logical function, public ion_dynamics_oct_m::ion_dynamics_freeze

(

type(ion_dynamics_t), intent(inout)

this

)

Freezes the ionic movement.

Definition at line 1010 of file ion_dynamics.F90.

ion_dynamics_unfreeze()

subroutine, public ion_dynamics_oct_m::ion_dynamics_unfreeze

(

type(ion_dynamics_t), intent(inout)

this

)

Unfreezes the ionic movement.

Definition at line 1023 of file ion_dynamics.F90.

ion_dynamics_dump()

subroutine, public ion_dynamics_oct_m::ion_dynamics_dump	(	type(ion_dynamics_t), intent(in)	this,
		type(restart_t), intent(in)	restart,
		integer, intent(out)	ierr
	)

Definition at line 1029 of file ion_dynamics.F90.

ion_dynamics_load()

subroutine, public ion_dynamics_oct_m::ion_dynamics_load	(	type(ion_dynamics_t), intent(inout)	this,
		type(restart_t), intent(in)	restart,
		integer, intent(out)	ierr
	)

Definition at line 1045 of file ion_dynamics.F90.

electrons_lattice_vectors_update()

subroutine, public ion_dynamics_oct_m::electrons_lattice_vectors_update	(	type(namespace_t), intent(in)	namespace,
		type(grid_t), intent(inout)	gr,
		class(space_t), intent(in)	space,
		type(poisson_t), intent(inout)	psolver,
		type(kpoints_t), intent(inout)	kpoints,
		type(multicomm_t), intent(in)	mc,
		real(real64), intent(in)	qtot,
		type(lattice_vectors_t), intent(in)	new_latt
	)

Definition at line 1062 of file ion_dynamics.F90.

Variable Documentation

thermo_none

integer, parameter ion_dynamics_oct_m::thermo_none = 0

private

Definition at line 166 of file ion_dynamics.F90.

thermo_scal

integer, parameter ion_dynamics_oct_m::thermo_scal = 1

private

Definition at line 166 of file ion_dynamics.F90.

thermo_nh

integer, parameter ion_dynamics_oct_m::thermo_nh = 2

private

Definition at line 166 of file ion_dynamics.F90.