vibeqc.PeriodicUHFEwaldResult¶

class vibeqc.PeriodicUHFEwaldResult(energy, e_electronic, e_nuclear, n_iter, converged, s_squared, s_squared_ideal, mo_energies_alpha, mo_coeffs_alpha, density_alpha, fock_alpha, mo_energies_beta, mo_coeffs_beta, density_beta, fock_beta, overlap, scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0), occupations_alpha=<factory>, occupations_beta=<factory>, restart_basis=None, restart_lattice=None, guess_selection=None, restart_kpoints=None, restart_weights=None, exchange_q0='molecular-limit', fock_build=None, next_density_alpha=None, next_density_beta=None, density_fixed_point_residual=None, evaluated_build_history=<factory>)[source]¶

Bases: object

Result of run_uhf_periodic_gamma_ewald3d().

Mirrors the molecular UHFResult shape with a separate a/b block, plus Ewald bookkeeping (omega, grid_shape). All matrices are at Γ (no Bloch sums).

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
n_iter (int)
converged (bool)
s_squared (float)
s_squared_ideal (float)
mo_energies_alpha (ndarray)
mo_coeffs_alpha (ndarray)
density_alpha (ndarray)
fock_alpha (ndarray)
mo_energies_beta (ndarray)
mo_coeffs_beta (ndarray)
density_beta (ndarray)
fock_beta (ndarray)
overlap (ndarray)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])
occupations_alpha (ndarray)
occupations_beta (ndarray)
restart_basis (object)
restart_lattice (object)
guess_selection (object)
restart_kpoints (object)
restart_weights (object)
exchange_q0 (str)
fock_build (FockBuild | None)
next_density_alpha (ndarray | None)
next_density_beta (ndarray | None)
density_fixed_point_residual (float | None)
evaluated_build_history (list[dict])

__init__(energy, e_electronic, e_nuclear, n_iter, converged, s_squared, s_squared_ideal, mo_energies_alpha, mo_coeffs_alpha, density_alpha, fock_alpha, mo_energies_beta, mo_coeffs_beta, density_beta, fock_beta, overlap, scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0), occupations_alpha=<factory>, occupations_beta=<factory>, restart_basis=None, restart_lattice=None, guess_selection=None, restart_kpoints=None, restart_weights=None, exchange_q0='molecular-limit', fock_build=None, next_density_alpha=None, next_density_beta=None, density_fixed_point_residual=None, evaluated_build_history=<factory>)¶

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
n_iter (int)
converged (bool)
s_squared (float)
s_squared_ideal (float)
mo_energies_alpha (ndarray)
mo_coeffs_alpha (ndarray)
density_alpha (ndarray)
fock_alpha (ndarray)
mo_energies_beta (ndarray)
mo_coeffs_beta (ndarray)
density_beta (ndarray)
fock_beta (ndarray)
overlap (ndarray)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])
occupations_alpha (ndarray)
occupations_beta (ndarray)
restart_basis (object)
restart_lattice (object)
guess_selection (object)
restart_kpoints (object)
restart_weights (object)
exchange_q0 (str)
fock_build (FockBuild | None)
next_density_alpha (ndarray | None)
next_density_beta (ndarray | None)
density_fixed_point_residual (float | None)
evaluated_build_history (list[dict])

Return type:

None

Methods

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

Attributes

`density_fixed_point_residual`
`exchange_q0`
`fock_build`
`grid_shape`
`guess_selection`
`next_density_alpha`
`next_density_beta`
`omega`
`restart_basis`
`restart_kpoints`
`restart_lattice`
`restart_weights`
`run_fields`
`energy`
`e_electronic`
`e_nuclear`
`n_iter`
`converged`
`s_squared`
`s_squared_ideal`
`mo_energies_alpha`
`mo_coeffs_alpha`
`density_alpha`
`fock_alpha`
`mo_energies_beta`
`mo_coeffs_beta`
`density_beta`
`fock_beta`
`overlap`
`scf_trace`
`occupations_alpha`
`occupations_beta`
`evaluated_build_history`

energy: float¶

e_electronic: float¶

e_nuclear: float¶

n_iter: int¶

converged: bool¶

s_squared: float¶

s_squared_ideal: float¶

mo_energies_alpha: ndarray¶

mo_coeffs_alpha: ndarray¶

density_alpha: ndarray¶

fock_alpha: ndarray¶

mo_energies_beta: ndarray¶

mo_coeffs_beta: ndarray¶

density_beta: ndarray¶

fock_beta: ndarray¶

overlap: ndarray¶

scf_trace: List[vibeqc._vibeqc_core.SCFIteration]¶

omega: float = 0.0¶

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

occupations_alpha: ndarray¶

occupations_beta: ndarray¶

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_alpha: ndarray | None = None¶

next_density_beta: ndarray | None = None¶

density_fixed_point_residual: float | None = None¶

evaluated_build_history: list[dict]¶

property run_fields¶