JDFTx  1.7.0
IonicDynamicsParams Struct Reference

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: