vibeqc.AICCM2026DevBLocalizationResult¶

class vibeqc.AICCM2026DevBLocalizationResult(method, coefficients, canonical_wannier_coefficients, unitary, overlap, fock, translations, translation_permutations, centers_fractional, centers_bohr, spreads_bohr2, atomic_populations, aliasing_fraction, aliasing_detected, objective_initial, objective_final, density_invariance_error, one_particle_energy_error, orthonormality_error, unitary_error, translation_projector_error, translation_covariance_error, real_gauge_residual, band_gap_hartree, n_cells, n_occ_per_cell, iao_reference_basis=None, iao_orthonormality_error=None, spread_model='projected circular AO-centre approximation')[source]¶

Bases: object

Localized occupied orbitals on the real BvK torus.

coefficients has shape (N*nbf, N*nocc) and is the representation consumed by the B-stream local-correlation route. Its columns are orthonormal in overlap. Coordinates and spreads are in bohr and bohr squared, respectively.

Parameters:

method (str)
coefficients (ndarray)
canonical_wannier_coefficients (ndarray)
unitary (ndarray)
overlap (ndarray)
fock (ndarray | None)
translations (ndarray)
translation_permutations (ndarray)
centers_fractional (ndarray)
centers_bohr (ndarray)
spreads_bohr2 (ndarray)
atomic_populations (ndarray)
aliasing_fraction (ndarray)
aliasing_detected (ndarray)
objective_initial (float)
objective_final (float)
density_invariance_error (float)
one_particle_energy_error (float)
orthonormality_error (float)
unitary_error (float)
translation_projector_error (float)
translation_covariance_error (float)
real_gauge_residual (float)
band_gap_hartree (float)
n_cells (int)
n_occ_per_cell (int)
iao_reference_basis (str | None)
iao_orthonormality_error (float | None)
spread_model (str)

__init__(method, coefficients, canonical_wannier_coefficients, unitary, overlap, fock, translations, translation_permutations, centers_fractional, centers_bohr, spreads_bohr2, atomic_populations, aliasing_fraction, aliasing_detected, objective_initial, objective_final, density_invariance_error, one_particle_energy_error, orthonormality_error, unitary_error, translation_projector_error, translation_covariance_error, real_gauge_residual, band_gap_hartree, n_cells, n_occ_per_cell, iao_reference_basis=None, iao_orthonormality_error=None, spread_model='projected circular AO-centre approximation')¶

Parameters:

method (str)
coefficients (ndarray)
canonical_wannier_coefficients (ndarray)
unitary (ndarray)
overlap (ndarray)
fock (ndarray | None)
translations (ndarray)
translation_permutations (ndarray)
centers_fractional (ndarray)
centers_bohr (ndarray)
spreads_bohr2 (ndarray)
atomic_populations (ndarray)
aliasing_fraction (ndarray)
aliasing_detected (ndarray)
objective_initial (float)
objective_final (float)
density_invariance_error (float)
one_particle_energy_error (float)
orthonormality_error (float)
unitary_error (float)
translation_projector_error (float)
translation_covariance_error (float)
real_gauge_residual (float)
band_gap_hartree (float)
n_cells (int)
n_occ_per_cell (int)
iao_reference_basis (str | None)
iao_orthonormality_error (float | None)
spread_model (str)

Return type:

None

Methods

__init__(method, coefficients, ...[, ...])

Attributes

`iao_orthonormality_error`
`iao_reference_basis`
`spread_model`
`method`
`coefficients`
`canonical_wannier_coefficients`
`unitary`
`overlap`
`fock`
`translations`
`translation_permutations`
`centers_fractional`
`centers_bohr`
`spreads_bohr2`
`atomic_populations`
`aliasing_fraction`
`aliasing_detected`
`objective_initial`
`objective_final`
`density_invariance_error`
`one_particle_energy_error`
`orthonormality_error`
`unitary_error`
`translation_projector_error`
`translation_covariance_error`
`real_gauge_residual`
`band_gap_hartree`
`n_cells`
`n_occ_per_cell`

method: str¶

coefficients: ndarray¶

canonical_wannier_coefficients: ndarray¶

unitary: ndarray¶

overlap: ndarray¶

fock: ndarray | None¶

translations: ndarray¶

translation_permutations: ndarray¶

centers_fractional: ndarray¶

centers_bohr: ndarray¶

spreads_bohr2: ndarray¶

atomic_populations: ndarray¶

aliasing_fraction: ndarray¶

aliasing_detected: ndarray¶

objective_initial: float¶

objective_final: float¶

density_invariance_error: float¶

one_particle_energy_error: float¶

orthonormality_error: float¶

unitary_error: float¶

translation_projector_error: float¶

translation_covariance_error: float¶

real_gauge_residual: float¶

band_gap_hartree: float¶

n_cells: int¶

n_occ_per_cell: int¶

iao_reference_basis: str | None = None¶

iao_orthonormality_error: float | None = None¶

spread_model: str = 'projected circular AO-centre approximation'¶