ion_dynamics.F90 File Reference

Go to the source code of this file.

Modules
module	ion_dynamics_oct_m

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

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

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