Velocity Autocorrelation Function

class halmd.observables.dynamics.velocity_autocorrelation(args)

Construct velocity autocorrelation function.

Parameters:
acquire()

Acquire phase space sample.

Returns:phase space sample
correlate(first, second)

Correlate two phase space samples.

Parameters:
  • first – first phase space sample
  • second – second phase space sample
Returns:

velocity autocorrelation function between samples

desc

Module description.

class writer(args)

Construct file writer.

Parameters:
  • args (table) – keyword arguments
  • args.file – instance of file writer
  • args.location (string table) – location within file (optional)
Returns:

file writer as returned by file:writer().

The argument location specifies a path in a structured file format like H5MD given as a table of strings. It defaults to {"dynamics", self.label, "velocity_autocorrelation"}.