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')[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 (1D/2D systems; 3D molecular-limit cells whose GDF cutoff includes only the home cell).
"ewald-jk-fallback" — Ewald-3D J + real-space K (3D systems with image cells in the GDF cutoff; 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)

__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')¶

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)

Return type:

None

Methods

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

Attributes

`aux_basis_name`
`backend`
`e_coulomb`
`e_hf_exchange`
`e_xc`
`entropy`
`fermi_level`
`fock_mixing`
`free_energy`
`functional`
`gdf_algorithm`
`level_shift`
`level_shift_warmup_cycles`
`linear_dep_threshold`
`n_aux`
`n_fit`
`smearing_temperature`
`energy`
`e_electronic`
`e_nuclear`
`n_iter`
`converged`
`mo_energies`
`mo_coeffs`
`density`
`fock`
`overlap`
`scf_trace`
`hcore`
`occupations`

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'¶