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.