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, scf_trace_length=0, final_scf_delta_e_ha=None, final_scf_grad_norm=None, final_scf_diis_subspace=None, physical_electron_count=None, effective_electron_count=None, ecp_total_ncore=0, effective_nuclear_charge=None, effective_nuclear_charges=None, effective_net_charge=None, use_diis=None, diis_start_iter=None, diis_subspace_size=None, scf_accelerator=None, damping=None, dynamic_damping=None, fock_mixing=None, level_shift=None, level_shift_warmup_cycles=None, smearing_temperature=None, variational_space='translation-invariant closed-shell determinants', coulomb_gauge='neutral BvK-periodic Coulomb; G=0 removed', finite_torus_convention=None)

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)

• scf_trace_length (int)

• final_scf_delta_e_ha (float | None)

• final_scf_grad_norm (float | None)

• final_scf_diis_subspace (int | None)

• physical_electron_count (int | None)

• effective_electron_count (int | None)

• ecp_total_ncore (int)

• effective_nuclear_charge (float | None)

• effective_nuclear_charges (tuple[float, ...] | None)

• effective_net_charge (float | None)

• use_diis (bool | None)

• diis_start_iter (int | None)

• diis_subspace_size (int | None)

• scf_accelerator (str | None)

• damping (float | None)

• dynamic_damping (bool | None)

• fock_mixing (float | None)

• level_shift (float | None)

• level_shift_warmup_cycles (int | None)

• smearing_temperature (float | None)

• variational_space (str)

• coulomb_gauge (str)

• finite_torus_convention (AICCM2026DevBFiniteTorusConvention | None)

__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, scf_trace_length=0, final_scf_delta_e_ha=None, final_scf_grad_norm=None, final_scf_diis_subspace=None, physical_electron_count=None, effective_electron_count=None, ecp_total_ncore=0, effective_nuclear_charge=None, effective_nuclear_charges=None, effective_net_charge=None, use_diis=None, diis_start_iter=None, diis_subspace_size=None, scf_accelerator=None, damping=None, dynamic_damping=None, fock_mixing=None, level_shift=None, level_shift_warmup_cycles=None, smearing_temperature=None, variational_space='translation-invariant closed-shell determinants', coulomb_gauge='neutral BvK-periodic Coulomb; G=0 removed', finite_torus_convention=None)

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)

• scf_trace_length (int)

• final_scf_delta_e_ha (float | None)

• final_scf_grad_norm (float | None)

• final_scf_diis_subspace (int | None)

• physical_electron_count (int | None)

• effective_electron_count (int | None)

• ecp_total_ncore (int)

• effective_nuclear_charge (float | None)

• effective_nuclear_charges (tuple[float, ...] | None)

• effective_net_charge (float | None)

• use_diis (bool | None)

• diis_start_iter (int | None)

• diis_subspace_size (int | None)

• scf_accelerator (str | None)

• damping (float | None)

• dynamic_damping (bool | None)

• fock_mixing (float | None)

• level_shift (float | None)

• level_shift_warmup_cycles (int | None)

• smearing_temperature (float | None)

• variational_space (str)

• coulomb_gauge (str)

• finite_torus_convention (AICCM2026DevBFiniteTorusConvention | None)

Return type:

None

Methods

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

Attributes

boundary_model
ccm_approach
ccm_construction
coulomb_gauge
coulomb_kernel
damping
diis_start_iter
diis_subspace_size
dynamic_damping
ecp_total_ncore
effective_electron_count
effective_net_charge
effective_nuclear_charge
effective_nuclear_charges
evaluation_representation
exchange_q0
exchange_q0_applicability
final_scf_delta_e_ha
final_scf_diis_subspace
final_scf_grad_norm
finite_torus_convention
fock_mixing
lattice_extension
level_shift
level_shift_warmup_cycles
n_alpha_error
n_beta_error
physical_electron_count
s_squared
s_squared_ideal
scf_accelerator
scf_trace_length
smearing_temperature
use_diis
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

scf_trace_length: int = 0

final_scf_delta_e_ha: float | None = None

final_scf_grad_norm: float | None = None

final_scf_diis_subspace: int | None = None

physical_electron_count: int | None = None

effective_electron_count: int | None = None

ecp_total_ncore: int = 0

effective_nuclear_charge: float | None = None

effective_nuclear_charges: tuple[float, ...] | None = None

effective_net_charge: float | None = None

use_diis: bool | None = None

diis_start_iter: int | None = None

diis_subspace_size: int | None = None

scf_accelerator: str | None = None

damping: float | None = None

dynamic_damping: bool | None = None

fock_mixing: float | None = None

level_shift: float | None = None

level_shift_warmup_cycles: int | None = None

smearing_temperature: float | None = None

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

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

finite_torus_convention: AICCM2026DevBFiniteTorusConvention | None = None

property coulomb_kernel: str

property exchange_q0: str

property exchange_q0_applicability: str

property boundary_model: str

property ccm_approach: str

property ccm_construction: str

property evaluation_representation: str