sarkas.tools.transport.ElectricalConductivity#

class sarkas.tools.transport.ElectricalConductivity[source]#

The electrical conductivity is calculated from the Green-Kubo formula

\[\sigma = \frac{\beta}{V} \int_0^{\tau} dt J(t).\]

where \(\beta = 1/k_B T\) and \(V\) is the volume of the simulation box.

Data is retrievable at dataframe and dataframe_slices.

Methods

ElectricalConductivity.__init__()

ElectricalConductivity.calculate_average_temperature(params)

Calculate the average temperature from the sarkas.tools.observables.Thermodynamics data.

ElectricalConductivity.compute(observable[, ...])

Calculate the transport coefficient from the Green-Kubo formula

ElectricalConductivity.copy_params(params)

ElectricalConductivity.create_df_filenames()

Create paths of the filenames of the dataframes.

ElectricalConductivity.diffusion(observable)

Calculate the transport coefficient from the Green-Kubo formula.

ElectricalConductivity.electrical_conductivity(...)

Calculate the transport coefficient from the Green-Kubo formula.

ElectricalConductivity.get_observable_data(...)

Grab the autocorrelation function datasets by calling the observable's parse() method.

ElectricalConductivity.initialize_dataframes(...)

Grab observables autocorrelation data and initialize the dataframes where to store the data.

ElectricalConductivity.interdiffusion(observable)

Calculate the transport coefficient from the Green-Kubo formula

ElectricalConductivity.make_directories()

Create directories where to save the transport coefficients.

ElectricalConductivity.parse(observable)

Read the HDF files containing the transport coefficients.

ElectricalConductivity.plot(observable[, ...])

Make a dual plot comparing the ACF and the Transport Coefficient by using the plot_tc() method.

ElectricalConductivity.plot_tc(time, ...[, show])

Make dual plots with ACF and transport coefficient.

ElectricalConductivity.pretty_print()

ElectricalConductivity.pretty_print_msg()

Print to screen the location where data is stored and other relevant information.

ElectricalConductivity.save_hdf()

Save the HDF dataframes to disk in the TransportCoefficient folder.

ElectricalConductivity.setup(params, observable)

Parameters

ElectricalConductivity.time_stamp(message, ...)

Print out to screen elapsed times.

ElectricalConductivity.viscosity(observable)

Calculate the transport coefficient from the Green-Kubo formula