quantity.observables.init_heat_capacity_nvt

quantity.observables.init_heat_capacity_nvt#

init_heat_capacity_nvt(kT, dof, **kwargs)[source]#
Returns the specific heat capacity of a system in the NPT ensemble via

the fluctuation formula.

The specific heat capacity is returned in units of the Boltzmann constant.

Parameters:

  • kT – Reference temperature

  • dof – Number of degrees of freedom in the system

  • kwargs – Additional arguments determining the calculation of trajectory averages.

Returns:

Returns a function to compute the (perturbed) specific heat capacity based on potential energy snapshots.

References

<https://journals-aps-org.eaccess.tum.edu/pre/pdf/10.1103/PhysRevE.99.012139>

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