ipie.qmc package

Submodules

ipie.qmc.afqmc module

ipie.qmc.calc module

ipie.qmc.options module

class ipie.qmc.options.QMCOpts(inputs={}, verbose=False)[source]

Bases: object

Input options and certain constants / parameters derived from them.

Initialised from a dict containing the following options, not all of which are required.

Parameters:

  • method (string) – Which auxiliary field method are we using? Currently only CPMC is implemented.

  • nwalkers (int) – Number of walkers to propagate in a simulation.

  • dt (float) – Timestep.

  • nsteps (int) – Number of steps per block.

  • nmeasure (int) – Frequency of energy measurements.

  • nstblz (int) – Frequency of Gram-Schmidt orthogonalisation steps.

  • npop_control (int) – Frequency of population control.

  • temp (float) – Temperature. Currently not used.

  • nequilibrate (int) – Number of steps used for equilibration phase. Only used to fix local energy bound when using phaseless approximation.

  • importance_sampling (boolean) – Are we using importance sampling. Default True.

  • hubbard_statonovich (string) –

    Which hubbard stratonovich transformation are we using. Currently the options are:

    • discrete : Use the discrete Hirsch spin transformation.

    • opt_continuous : Use the continuous transformation for the Hubbard model.

    • generic : Use the generic transformation. To be used with Generic system class.

  • ffts (boolean) – Use FFTS to diagonalise the kinetic energy propagator? Default False. This may speed things up for larger lattices.

cplx

Do we require complex wavefunctions?

Type:

boolean

mf_shift

Mean field shift for continuous Hubbard-Stratonovich transformation.

Type:

float

iut_fac

Stores i*(U*dt)**0.5 for continuous Hubbard-Stratonovich transformation.

Type:

complex float

ut_fac

Stores (U*dt) for continuous Hubbard-Stratonovich transformation.

Type:

float

mf_nsq

Stores M * mf_shift for continuous Hubbard-Stratonovich transformation.

Type:

float

local_energy_bound

Energy pound for continuous Hubbard-Stratonovich transformation.

Type:

float

mean_local_energy

Estimate for mean energy for continuous Hubbard-Stratonovich transformation.

Type:

float

ipie.qmc.options.convert_from_reduced_unit(system, qmc_opts, verbose=False)[source]

Module contents