pauxy.trial_wavefunction package

Submodules

pauxy.trial_wavefunction.free_electron module

class pauxy.trial_wavefunction.free_electron.FreeElectron(system, cplx, trial, parallel=False, verbose=False)[source]

Bases: object

calculate_energy(system)[source]

pauxy.trial_wavefunction.hartree_fock module

class pauxy.trial_wavefunction.hartree_fock.HartreeFock(system, cplx, trial, parallel=False, verbose=False, orbs=None)[source]

Bases: object

calculate_energy(system)[source]

pauxy.trial_wavefunction.multi_determinant module

class pauxy.trial_wavefunction.multi_determinant.MultiDeterminant(system, cplx, trial, parallel=False, verbose=False)[source]

Bases: object

energy(system)[source]
from_ascii(system)[source]
to_qmcpack_ascii()[source]

pauxy.trial_wavefunction.uhf module

class pauxy.trial_wavefunction.uhf.UHF(system, cplx, trial, parallel=False, verbose=0)[source]

Bases: object

UHF trial wavefunction.

Search for UHF trial wavefunction by self consistenly solving the mean field Hamiltonian:

\[H^{\sigma} = \sum_{\langle ij\rangle} \left( c^{\dagger}_{i\sigma}c_{j\sigma} + h.c.\right) + U_{\mathrm{eff}} \sum_i \hat{n}_{i\sigma}\langle\hat{n}_{i\bar{\sigma}}\rangle - \frac{1}{2} U_{\mathrm{eff}} \sum_i \langle\hat{n}_{i\sigma}\rangle \langle\hat{n}_{i\bar{\sigma}}\rangle.\]

See [Xu11] for more details.

Warning

This is for the Hubbard model only

Parameters:
psi

Trial wavefunction.

Type:numpy.ndarray
eigs

One-electron eigenvalues.

Type:numpy.array
emin

Ground state mean field total energy of trial wavefunction.

Type:float
calculate_energy(system)[source]
density(wfn)[source]
diagonalise_mean_field(system, ueff, niup, nidown)[source]
find_uhf_wfn(system, cplx, ueff, ninit, nit_max, alpha, deps=1e-08, verbose=0)[source]
initialise(nbasis, nup, ndown, cplx)[source]
mix_density(new, old, alpha)[source]
random_starting_point(nbasis)[source]
self_consistant(enew, eold, niup, niup_old, nidown, nidown_old, it, deps=1e-08, verbose=0)[source]

Check if system parameters are converged

pauxy.trial_wavefunction.utils module

pauxy.trial_wavefunction.utils.get_trial_wavefunction(system, options={}, mf=None, parallel=False, verbose=0)[source]

Wrapper to select trial wavefunction class.

Parameters:
  • options (dict) – Trial wavefunction input options.
  • system (class) – System class.
  • cplx (bool) – If true then trial wavefunction will be complex.
  • parallel (bool) – If true then running in parallel.
Returns:

trial – Trial wavfunction class.
Return type:

class or None

Module contents