VampireFieldCoolSimulation¶
- class VampireFieldCoolSimulation(minimum_temperature=None, maximum_temperature=None, cooling_time=None, cooling_function=None, applied_field_strength=None, equilibration_time_steps=None, time_steps_increment=None, loop_time_steps=None, time_step=None, output_rate=None, atoms_output_rate=None)¶
- Parameters:
minimum_temperature (PhysicalQuantity of type temperature) – The minimum temperature Default: 0 Kelvin
maximum_temperature (PhysicalQuantity of type temperature) – The maximum temperature Default: 1000 Kelvin
cooling_time (PhysicalQuantity of type time.) – The cooling time. Default: 100 ps
cooling_function (str) – The cooling function. This determines the shape of the temperature vs time profile. This can either be ‘gaussian’, ‘exponential’, ‘double-gaussian’ or ‘linear’. Default: ‘gaussian’
applied_field_strength (PhysicalQuantity of type Tesla) – The applied field strength. Default: 4 Tesla
equilibration_time_steps (int) – Number of time steps used for equilibration. Default: 10,000
time_steps_increment (int) – Statistics are calculated once every time_steps_increment number of time steps. Default: 1
time_step (PhysicalQuantity of type time.) – The time step used in the simulations Default: 0.1 fs
output_rate (int) – Determines the rate output files are outputted as a multiple of time_steps_increment. Default: 10000
atoms_output_rate (int) – Determines the rate configuration files are outputted as a multiple of time_steps_increment. If 0, output of configuration data is disabled. Default: 100000
- appliedFieldStrength()¶
- Returns:
The applied field strength
- Return type:
PhysicalQuantity of type Tesla.
- atomsOutputRate()¶
- Returns:
The rate at which configuration files are outputted as a multiple of time_steps_increment.
- Return type:
int
- coolingFunction()¶
- Returns:
The cooling function
- Return type:
str
- coolingTime()¶
- Returns:
The cooling time
- Return type:
PhysicalQuantity of type time.
- equilibrationTimeSteps()¶
- Returns:
The number of equilibration time steps
- Return type:
int
- integrator()¶
- Returns:
The integrator
- Return type:
str
- loopTimeSteps()¶
- Returns:
The number of time steps used for statistics.
- Return type:
int
- maximumTemperature()¶
- Returns:
The maximum temperature
- Return type:
PhysicalQuantity of type temperature.
- minimumTemperature()¶
- Returns:
The minimum temperature
- Return type:
PhysicalQuantity of type temperature.
- outputRate()¶
- Returns:
The rate configuration files are outputted as a multiple of time_steps_increment.
- Return type:
int
- temperatureIncrement()¶
- Returns:
The temperature increment
- Return type:
PhysicalQuantity of type temperature.
- temperatureRange()¶
- timeStep()¶
- Returns:
The time step.
- Return type:
PhysicalQuantity of type time
- timeStepsIncrement()¶
- Returns:
The time step increment.
- Return type:
int
- totalTimeSteps()¶
- Returns:
The total number of time steps
- Return type:
int
- writeToFile(fd)¶
Write simulation parameters.
- Parameters:
fd (File object.) – File object to write to.