65 |
|
DefineOptionalParameter(SwitchingRadius, "switchingRadius"); |
66 |
|
DefineOptionalParameter(TempSet, "tempSet"); |
67 |
|
DefineOptionalParameter(ThermalTime, "thermalTime"); |
68 |
< |
DefineOptionalParameter(TargetPressure, "targetPressure"); |
68 |
> |
DefineOptionalParameter(TargetPressure, "targetPressure"); |
69 |
|
DefineOptionalParameter(TauThermostat, "tauThermostat"); |
70 |
|
DefineOptionalParameter(TauBarostat, "tauBarostat"); |
71 |
|
DefineOptionalParameter(ZconsTime, "zconsTime"); |
108 |
|
|
109 |
|
|
110 |
|
DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); |
111 |
+ |
DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true); |
112 |
|
DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false); |
113 |
|
DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false); |
114 |
|
DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6); |