vibeqc.PeriodicKRKSGDFResult

class vibeqc.PeriodicKRKSGDFResult(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, kpoints_cart, kpoint_weights, scf_trace=<factory>, functional=None, e_xc=0.0, e_coulomb=0.0, e_hf_exchange=0.0, e_dft_plus_u=0.0, fock_mixing=0.0, level_shift=0.0, level_shift_warmup_cycles=0, smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations=<factory>, aux_basis_name='', linear_dependence=None, n_aux=0, gdf_cderi_pairs=0, xc_lattice_cutoff_bohr=0.0, backend='native-multi-k-gdf', exchange_q0=None, rsgdf_tail_ke_cutoff=None, rsgdf_ke_cutoff=200.0, gradient=None, density_lattice_mesh=None, density_lattice_reserved_peak_bytes=0, density_lattice=None, restart_basis=None, restart_lattice=None, guess_selection=None, restart_kpoints=None, restart_weights=None, fit_cache=None)

Bases: PeriodicKRHFGDFResult

Result of run_krks_periodic_gdf().

Parameters:

• energy (float)

• e_electronic (float)

• e_nuclear (float)

• n_iter (int)

• converged (bool)

• mo_energies (List[ndarray])

• mo_coeffs (List[ndarray])

• fock (List[ndarray])

• overlap (List[ndarray])

• hcore (List[ndarray])

• density (List[ndarray])

• kpoints_cart (ndarray)

• kpoint_weights (ndarray)

• scf_trace (List[vibeqc._vibeqc_core.SCFIteration])

• functional (str | None)

• e_xc (float)

• e_coulomb (float)

• e_hf_exchange (float)

• e_dft_plus_u (float)

• fock_mixing (float)

• level_shift (float)

• level_shift_warmup_cycles (int)

• smearing_temperature (float)

• fermi_level (float)

• entropy (float)

• free_energy (float)

• occupations (List[ndarray])

• aux_basis_name (str)

• linear_dependence (PeriodicLinearDependenceSummary | None)

• n_aux (int)

• gdf_cderi_pairs (int)

• xc_lattice_cutoff_bohr (float)

• backend (str)

• exchange_q0 (str | None)

• rsgdf_tail_ke_cutoff (float | None)

• rsgdf_ke_cutoff (float)

• gradient (ndarray | None)

• density_lattice_mesh (Tuple[int, int, int] | None)

• density_lattice_reserved_peak_bytes (int)

• density_lattice (vibeqc._vibeqc_core.LatticeMatrixSet | None)

• restart_basis (object)

• restart_lattice (object)

• guess_selection (object)

• restart_kpoints (object)

• restart_weights (object)

• fit_cache (object)

__init__(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, kpoints_cart, kpoint_weights, scf_trace=<factory>, functional=None, e_xc=0.0, e_coulomb=0.0, e_hf_exchange=0.0, e_dft_plus_u=0.0, fock_mixing=0.0, level_shift=0.0, level_shift_warmup_cycles=0, smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations=<factory>, aux_basis_name='', linear_dependence=None, n_aux=0, gdf_cderi_pairs=0, xc_lattice_cutoff_bohr=0.0, backend='native-multi-k-gdf', exchange_q0=None, rsgdf_tail_ke_cutoff=None, rsgdf_ke_cutoff=200.0, gradient=None, density_lattice_mesh=None, density_lattice_reserved_peak_bytes=0, density_lattice=None, restart_basis=None, restart_lattice=None, guess_selection=None, restart_kpoints=None, restart_weights=None, fit_cache=None)

Parameters:

• energy (float)

• e_electronic (float)

• e_nuclear (float)

• n_iter (int)

• converged (bool)

• mo_energies (List[ndarray])

• mo_coeffs (List[ndarray])

• fock (List[ndarray])

• overlap (List[ndarray])

• hcore (List[ndarray])

• density (List[ndarray])

• kpoints_cart (ndarray)

• kpoint_weights (ndarray)

• scf_trace (List[vibeqc._vibeqc_core.SCFIteration])

• functional (str | None)

• e_xc (float)

• e_coulomb (float)

• e_hf_exchange (float)

• e_dft_plus_u (float)

• fock_mixing (float)

• level_shift (float)

• level_shift_warmup_cycles (int)

• smearing_temperature (float)

• fermi_level (float)

• entropy (float)

• free_energy (float)

• occupations (List[ndarray])

• aux_basis_name (str)

• linear_dependence (PeriodicLinearDependenceSummary | None)

• n_aux (int)

• gdf_cderi_pairs (int)

• xc_lattice_cutoff_bohr (float)

• backend (str)

• exchange_q0 (str | None)

• rsgdf_tail_ke_cutoff (float | None)

• rsgdf_ke_cutoff (float)

• gradient (ndarray | None)

• density_lattice_mesh (Tuple[int, int, int] | None)

• density_lattice_reserved_peak_bytes (int)

• density_lattice (vibeqc._vibeqc_core.LatticeMatrixSet | None)

• restart_basis (object)

• restart_lattice (object)

• guess_selection (object)

• restart_kpoints (object)

• restart_weights (object)

• fit_cache (object)

Return type:

None

Methods

__init__(energy, e_electronic, e_nuclear, ...)

Attributes

aux_basis_name
backend
density_lattice
density_lattice_mesh
density_lattice_reserved_peak_bytes
e_coulomb
e_dft_plus_u
e_hf_exchange
e_xc
energy_per_cell_ha
entropy
exchange_q0	The exchange q=0 convention this result ran (BvK-ewald when the BvK-supercell Madelung shift was applied to K); None when the route declares none, and the runner's manifest then falls back to the requested exchange_exxdiv label.
fermi_level
fit_cache	RSGDFFitCache when the driver ran with retain_fit_cache=True and took the classic RSGDF multi-k path; None otherwise (the reason is in the progress log).
fock_mixing
free_energy
functional
gdf_cderi_pairs	Number of (k_i, k_j) fit tensors in the density fit the SCF contracted, counted on the cache the driver built rather than re-derived from its routing: n_k for a Coulomb-only fit, up to n_k**2 with fitted exchange, 1 for the single Γ fit of the Γ delegates, and 0 when no fit was built (no closed-shell k-mesh route since #415 removed its EWALD_3D J/K branch).
gradient
guess_selection
level_shift
level_shift_warmup_cycles
linear_dependence
n_aux
restart_basis
restart_kpoints
restart_lattice
restart_weights
rsgdf_ke_cutoff	The BASE rsgdf reciprocal mesh (Ha) actually used, so a consumer's *_executed field can be a real read rather than a copy of its own request (GitLab IID 307; see studies/aiccm-2026/run_case_cmp.py).
rsgdf_tail_ke_cutoff	RSGDF high-|G| tail cutoff (Ha) actually APPLIED, or None for base-mesh-only (GitLab IID 307).
smearing_temperature
xc_lattice_cutoff_bohr	Lattice cutoff (bohr) of the XC density image domain this KS run evaluated, grown past lattice_opts.cutoff_bohr to a converged bound under the default rcut_strategy (#465); 0 for HF and the chi XC path.
energy
e_electronic
e_nuclear
n_iter
converged
mo_energies
mo_coeffs
fock
overlap
hcore
density
kpoints_cart
kpoint_weights
scf_trace
occupations