vibeqc.PeriodicKRHFGDFResult¶

class vibeqc.PeriodicKRHFGDFResult(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, 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='', n_aux=0, backend='native-multi-k-gdf')[source]¶

Bases: object

Result of run_krhf_periodic_gdf().

All per-k arrays are length-nkpts Python lists holding complex Hermitian (or real, for Γ-only) matrices in AO basis.

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)
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)
n_aux (int)
backend (str)

__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, 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='', n_aux=0, backend='native-multi-k-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)
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)
n_aux (int)
backend (str)

Return type:

None

Methods

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

Attributes

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

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 = None¶

e_xc: float = 0.0¶

e_coulomb: float = 0.0¶

e_hf_exchange: float = 0.0¶

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: List[ndarray]¶

aux_basis_name: str = ''¶

n_aux: int = 0¶

backend: str = 'native-multi-k-gdf'¶

property energy_per_cell_ha: float¶