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, symmetrize, symm)
subroutine, public	ion_dynamics_oct_m::ion_dynamics_end (this)
subroutine, public	ion_dynamics_oct_m::ion_dynamics_propagate (this, ions, time, dt, namespace)
	Interface for the ion/cell dynamics. More...
subroutine	ion_dynamics_oct_m::ion_dynamics_update_temperature (this, time, namespace)
	Update the temperature of the ions in case of a thermostat. More...
subroutine	ion_dynamics_oct_m::ion_dynamics_propagate_driven_ions (this, ions, time, dt)
	Move ions following a driven motion. More...
subroutine	ion_dynamics_oct_m::ion_dynamics_propagate_ions (this, ions, time, dt)
	Time evolution of the ions. More...
subroutine	ion_dynamics_oct_m::ion_dynamics_propagate_cell (this, ions, time, dt, namespace)
	Time-evolution of the lattice vectors. More...
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	ion_dynamics_oct_m::ion_dynamics_ions_move (this)
logical pure function, public	ion_dynamics_oct_m::ion_dynamics_drive_ions (this)
	Is the ion dynamics activated or not. More...
logical pure function	ion_dynamics_oct_m::ion_dynamics_cell_relax (this)
	Is the cell dynamics activated or not. More...
logical pure function	ion_dynamics_oct_m::ion_dynamics_is_active (this)
	Is the cell dynamics activated or not. More...
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	ion_dynamics_oct_m::ion_dynamics_update_stress (this, space, stress, rlattice, rcell_volume)
	Updates the stress tensor for the ion dynamics. More...
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