vibeqc.PeriodicRHFMultiKEwaldResult¶

class vibeqc.PeriodicRHFMultiKEwaldResult(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0), smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations=<factory>, used_kpoint_symmetry_unfolding=False, effective_lattice_opts=None, restart_basis=None, restart_lattice=None, guess_selection=None, restart_mesh=None, restart_kpoints=None, restart_weights=None, density_k=None, exchange_q0='BvK-ewald')[source]¶

Bases: object

Result of run_rhf_periodic_multi_k_ewald3d().

Per-cell quantities (energy, e_electronic, e_nuclear) and per-k matrices (mo_energies, mo_coeffs, fock, overlap, hcore) alongside the converged real-space density D_real.

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 (vibeqc._vibeqc_core.LatticeMatrixSet)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations (List[ndarray])
used_kpoint_symmetry_unfolding (bool)
effective_lattice_opts (vibeqc._vibeqc_core.LatticeSumOptions | None)
restart_basis (object)
restart_lattice (object)
guess_selection (object)
restart_mesh (object)
restart_kpoints (object)
restart_weights (object)
density_k (List[ndarray] | None)
exchange_q0 (str)

__init__(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0), smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations=<factory>, used_kpoint_symmetry_unfolding=False, effective_lattice_opts=None, restart_basis=None, restart_lattice=None, guess_selection=None, restart_mesh=None, restart_kpoints=None, restart_weights=None, density_k=None, exchange_q0='BvK-ewald')¶

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 (vibeqc._vibeqc_core.LatticeMatrixSet)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations (List[ndarray])
used_kpoint_symmetry_unfolding (bool)
effective_lattice_opts (vibeqc._vibeqc_core.LatticeSumOptions | None)
restart_basis (object)
restart_lattice (object)
guess_selection (object)
restart_mesh (object)
restart_kpoints (object)
restart_weights (object)
density_k (List[ndarray] | None)
exchange_q0 (str)

Return type:

None

Methods

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

Attributes

`density_k`
`effective_lattice_opts`
`entropy`
`exchange_q0`
`fermi_level`
`free_energy`
`grid_shape`
`guess_selection`
`omega`
`restart_basis`
`restart_kpoints`
`restart_lattice`
`restart_mesh`
`restart_weights`
`smearing_temperature`
`used_kpoint_symmetry_unfolding`
`energy`
`e_electronic`
`e_nuclear`
`n_iter`
`converged`
`mo_energies`
`mo_coeffs`
`fock`
`overlap`
`hcore`
`density`
`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: vibeqc._vibeqc_core.LatticeMatrixSet¶

scf_trace: List[vibeqc._vibeqc_core.SCFIteration]¶

omega: float = 0.0¶

grid_shape: Tuple[int, int, int] = (0, 0, 0)¶

smearing_temperature: float = 0.0¶

fermi_level: float = 0.0¶

entropy: float = 0.0¶

free_energy: float = 0.0¶

occupations: List[ndarray]¶

used_kpoint_symmetry_unfolding: bool = False¶

effective_lattice_opts: vibeqc._vibeqc_core.LatticeSumOptions | None = None¶

restart_basis: object = None¶

restart_lattice: object = None¶

guess_selection: object = None¶

restart_mesh: object = None¶

restart_kpoints: object = None¶

restart_weights: object = None¶

density_k: List[ndarray] | None = None¶

exchange_q0: str = 'BvK-ewald'¶