vibeqc.AICCM2026DevBDiagnostics¶

class vibeqc.AICCM2026DevBDiagnostics(mesh, n_cyclic_cells, n_kpoints, wigner_seitz_partition_error, density_idempotency_error, electron_count_error, inverse_bloch_imaginary_residual, backend, electronic_method, wall_time_seconds, lattice_extension=None, wigner_seitz_half_extent=None, n_alpha_error=None, n_beta_error=None, s_squared=None, s_squared_ideal=None, variational_space='translation-invariant closed-shell determinants', coulomb_gauge='neutral BvK-periodic Coulomb; G=0 removed')[source]¶

Bases: object

Internal-consistency data attached to an AICCM2026DEV_B result.

Parameters:

mesh (tuple[int, int, int])
n_cyclic_cells (int)
n_kpoints (int)
wigner_seitz_partition_error (float)
density_idempotency_error (float)
electron_count_error (float)
inverse_bloch_imaginary_residual (float)
backend (str)
electronic_method (str)
wall_time_seconds (float)
lattice_extension (tuple[int, int, int] | None)
wigner_seitz_half_extent (tuple[float, float, float] | None)
n_alpha_error (float | None)
n_beta_error (float | None)
s_squared (float | None)
s_squared_ideal (float | None)
variational_space (str)
coulomb_gauge (str)

__init__(mesh, n_cyclic_cells, n_kpoints, wigner_seitz_partition_error, density_idempotency_error, electron_count_error, inverse_bloch_imaginary_residual, backend, electronic_method, wall_time_seconds, lattice_extension=None, wigner_seitz_half_extent=None, n_alpha_error=None, n_beta_error=None, s_squared=None, s_squared_ideal=None, variational_space='translation-invariant closed-shell determinants', coulomb_gauge='neutral BvK-periodic Coulomb; G=0 removed')¶

Parameters:

mesh (tuple[int, int, int])
n_cyclic_cells (int)
n_kpoints (int)
wigner_seitz_partition_error (float)
density_idempotency_error (float)
electron_count_error (float)
inverse_bloch_imaginary_residual (float)
backend (str)
electronic_method (str)
wall_time_seconds (float)
lattice_extension (tuple[int, int, int] | None)
wigner_seitz_half_extent (tuple[float, float, float] | None)
n_alpha_error (float | None)
n_beta_error (float | None)
s_squared (float | None)
s_squared_ideal (float | None)
variational_space (str)
coulomb_gauge (str)

Return type:

None

Methods

__init__(mesh, n_cyclic_cells, n_kpoints, ...)

Attributes

`coulomb_gauge`
`lattice_extension`
`n_alpha_error`
`n_beta_error`
`s_squared`
`s_squared_ideal`
`variational_space`
`wigner_seitz_half_extent`
`mesh`
`n_cyclic_cells`
`n_kpoints`
`wigner_seitz_partition_error`
`density_idempotency_error`
`electron_count_error`
`inverse_bloch_imaginary_residual`
`backend`
`electronic_method`
`wall_time_seconds`

mesh: tuple[int, int, int]¶

n_cyclic_cells: int¶

n_kpoints: int¶

wigner_seitz_partition_error: float¶

density_idempotency_error: float¶

electron_count_error: float¶

inverse_bloch_imaginary_residual: float¶

backend: str¶

electronic_method: str¶

wall_time_seconds: float¶

lattice_extension: tuple[int, int, int] | None = None¶

wigner_seitz_half_extent: tuple[float, float, float] | None = None¶

n_alpha_error: float | None = None¶

n_beta_error: float | None = None¶

s_squared: float | None = None¶

s_squared_ideal: float | None = None¶

variational_space: str = 'translation-invariant closed-shell determinants'¶

coulomb_gauge: str = 'neutral BvK-periodic Coulomb; G=0 removed'¶