Canonical total energy

canonical_estimates {
    sys = system,
    canonical_estimates = { ... },
}

canonical_estimates calculates various estimates for properties of a system in the canonical ensemble at a given temperature, using knowledge of the grand canonical ensemble and the single-particle eigenvalues of the underlying non-interacting system. See [Malone15] for details. Currently only implemented for the UEG and read_in.

Options

sys

type: system object.

Required.

The system on which to perform the calculation. Must be created via a system function.

canonical_estimates

type: lua table.

Required.

Further options controlling the calculation.

kinetic options

ncycles

type: integer.

Required.

The number of Monte Carlo iterations to perform. Each iteration produces independent estimates based upon the nattempts made.

nattempts

type: integer.

Required.

Number of determinants within the canonical ensemble we attempt to generate each Monte Carlo cycle.

beta

type: float.

Required.

The temperature of the system.

fermi_temperature

type: boolean.

Optional. Default: false.

If true, rescale beta as the inverse reduced temperature: \(\tilde{\beta} = 1/\Theta = T_F/T\), where \(T_F\) is the Fermi temperature. If false, beta is taken to be in atomic units.

rng_seed

type: integer.

Optional. Default: generate a seed from a hash of the time and calculation UUID.

The seed used to initialise the random number generator.