vibeqc.PeriodicRHFGDFResult¶

class vibeqc.PeriodicRHFGDFResult(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, density, fock, overlap, scf_trace=<factory>, hcore=<factory>, aux_basis_name='', n_aux=0, n_fit=0, linear_dep_threshold=1e-09, gdf_algorithm='bare', e_xc=0.0, e_coulomb=0.0, e_hf_exchange=0.0, functional='', 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>, backend='native-gamma-gdf', restart_basis=None, restart_lattice=None, guess_selection=None, restart_kpoints=None, restart_weights=None, exchange_q0='molecular-limit', fock_build=None, next_density=None, density_fixed_point_residual=None, evaluated_build_history=<factory>)[source]¶

Bases: object

Result of run_rhf_periodic_gamma_gdf().

The backend field indicates the actual J/K mechanism:

"native-gamma-gdf" – true density fitting via Lpq (2D systems; 3D molecular-limit cells whose GDF cutoff includes only the home cell).
the k-mesh engine’s backend ("native-multi-k-gdf-..." or "native-gamma-gdf-via-k-gdf") – a public compact 3D call, run as run_krhf_periodic_gdf at (1, 1, 1) (#468).
"ewald-jk-fallback" – Ewald-3D J + real-space K (an explicit private finite-torus request; see vibeqc.pbc_gdf for the compensated-cell GDF path).

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
n_iter (int)
converged (bool)
mo_energies (ndarray)
mo_coeffs (ndarray)
density (ndarray)
fock (ndarray)
overlap (ndarray)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
hcore (ndarray)
aux_basis_name (str)
n_aux (int)
n_fit (int)
linear_dep_threshold (float)
gdf_algorithm (str)
e_xc (float)
e_coulomb (float)
e_hf_exchange (float)
functional (str)
fock_mixing (float)
level_shift (float)
level_shift_warmup_cycles (int)
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations (ndarray)
backend (str)
restart_basis (object)
restart_lattice (object)
guess_selection (object)
restart_kpoints (object)
restart_weights (object)
exchange_q0 (str)
fock_build (FockBuild | None)
next_density (ndarray | None)
density_fixed_point_residual (float | None)
evaluated_build_history (list[dict])

__init__(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, density, fock, overlap, scf_trace=<factory>, hcore=<factory>, aux_basis_name='', n_aux=0, n_fit=0, linear_dep_threshold=1e-09, gdf_algorithm='bare', e_xc=0.0, e_coulomb=0.0, e_hf_exchange=0.0, functional='', 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>, backend='native-gamma-gdf', restart_basis=None, restart_lattice=None, guess_selection=None, restart_kpoints=None, restart_weights=None, exchange_q0='molecular-limit', fock_build=None, next_density=None, density_fixed_point_residual=None, evaluated_build_history=<factory>)¶

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
n_iter (int)
converged (bool)
mo_energies (ndarray)
mo_coeffs (ndarray)
density (ndarray)
fock (ndarray)
overlap (ndarray)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
hcore (ndarray)
aux_basis_name (str)
n_aux (int)
n_fit (int)
linear_dep_threshold (float)
gdf_algorithm (str)
e_xc (float)
e_coulomb (float)
e_hf_exchange (float)
functional (str)
fock_mixing (float)
level_shift (float)
level_shift_warmup_cycles (int)
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations (ndarray)
backend (str)
restart_basis (object)
restart_lattice (object)
guess_selection (object)
restart_kpoints (object)
restart_weights (object)
exchange_q0 (str)
fock_build (FockBuild | None)
next_density (ndarray | None)
density_fixed_point_residual (float | None)
evaluated_build_history (list[dict])

Return type:

None

Methods

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

Attributes

`aux_basis_name`
`backend`
`density_fixed_point_residual`
`e_coulomb`
`e_hf_exchange`
`e_xc`
`entropy`
`exchange_q0`
`fermi_level`
`fock_build`
`fock_mixing`
`free_energy`
`functional`
`gdf_algorithm`
`guess_selection`
`level_shift`
`level_shift_warmup_cycles`
`linear_dep_threshold`
`n_aux`
`n_fit`
`next_density`
`restart_basis`
`restart_kpoints`
`restart_lattice`
`restart_weights`
`run_fields`
`smearing_temperature`
`energy`
`e_electronic`
`e_nuclear`
`n_iter`
`converged`
`mo_energies`
`mo_coeffs`
`density`
`fock`
`overlap`
`scf_trace`
`hcore`
`occupations`
`evaluated_build_history`

energy: float¶

e_electronic: float¶

e_nuclear: float¶

n_iter: int¶

converged: bool¶

mo_energies: ndarray¶

mo_coeffs: ndarray¶

density: ndarray¶

fock: ndarray¶

overlap: ndarray¶

scf_trace: List[vibeqc._vibeqc_core.SCFIteration]¶

hcore: ndarray¶

aux_basis_name: str = ''¶

n_aux: int = 0¶

n_fit: int = 0¶

linear_dep_threshold: float = 1e-09¶

gdf_algorithm: str = 'bare'¶

e_xc: float = 0.0¶

e_coulomb: float = 0.0¶

e_hf_exchange: float = 0.0¶

functional: str = ''¶

fock_mixing: float = 0.0¶

level_shift: float = 0.0¶

level_shift_warmup_cycles: int = 0¶

smearing_temperature: float = 0.0¶

fermi_level: float = 0.0¶

entropy: float = 0.0¶

free_energy: float = 0.0¶

occupations: ndarray¶

backend: str = 'native-gamma-gdf'¶

restart_basis: object = None¶

restart_lattice: object = None¶

guess_selection: object = None¶

restart_kpoints: object = None¶

restart_weights: object = None¶

exchange_q0: str = 'molecular-limit'¶

fock_build: FockBuild | None = None¶

next_density: ndarray | None = None¶

density_fixed_point_residual: float | None = None¶

evaluated_build_history: list[dict]¶

property run_fields¶