Parameters to control IonicDynamics. More...

#include <IonicDynamicsParams.h>

Public Types
enum	StatMethod { StatNone , Berendsen , NoseHoover }

Public Attributes
double	dt
	time step [Eh^-1]

int	nSteps
	number of steps

enum IonicDynamicsParams::StatMethod	statMethod
	Method for thermo- and/or baro-stat.

double	T0
	initial temperature or set point temperature if StatMethod != StatNone [Eh]

double	P0
	pressure set point [Eh/a0^3] (NAN if not barostatting (hydrostatic))

matrix3	stress0
	stress set point [Eh/a0^3] (NAN if not barostatting (anisotropic))

double	tDampT
	thermostat damping time [Eh^-1]

double	tDampP
	barostat damping time [Eh^-1]

int	chainLengthT
	Nose-Hoover chain length for thermostat.

int	chainLengthP
	Nose-Hoover chain length for barostat.

double	B0
	characteristic bulk modulus for Berendsen barostat (default: water bulk modulus)

Detailed Description

Parameters to control IonicDynamics.

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

Public Types