vibeqc.PeriodicRKSEwaldResult¶

class vibeqc.PeriodicRKSEwaldResult(energy, e_electronic, e_nuclear, e_xc, e_coulomb, e_hf_exchange, n_iter, converged, mo_energies, mo_coeffs, density, fock, overlap, functional='', scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0), restart_basis=None, restart_lattice=None, guess_selection=None, restart_kpoints=None, restart_weights=None, exchange_q0='molecular-limit', fock_build=None, occupations=None, next_density=None, density_fixed_point_residual=None, evaluated_build_history=<factory>)[source]¶

Bases: object

Result of run_rks_periodic_gamma_ewald3d().

Structurally parallel to PeriodicKSResult (the C++ DIRECT_TRUNCATED RKS result) but carries Ewald-specific bookkeeping (omega, grid_shape) and a separate XC-energy field. All matrices are at Γ (no Bloch sums).

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
e_xc (float)
e_coulomb (float)
e_hf_exchange (float)
n_iter (int)
converged (bool)
mo_energies (ndarray)
mo_coeffs (ndarray)
density (ndarray)
fock (ndarray)
overlap (ndarray)
functional (str)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])
restart_basis (object)
restart_lattice (object)
guess_selection (object)
restart_kpoints (object)
restart_weights (object)
exchange_q0 (str)
fock_build (FockBuild | None)
occupations (ndarray | None)
next_density (ndarray | None)
density_fixed_point_residual (float | None)
evaluated_build_history (list[dict])

__init__(energy, e_electronic, e_nuclear, e_xc, e_coulomb, e_hf_exchange, n_iter, converged, mo_energies, mo_coeffs, density, fock, overlap, functional='', scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0), restart_basis=None, restart_lattice=None, guess_selection=None, restart_kpoints=None, restart_weights=None, exchange_q0='molecular-limit', fock_build=None, occupations=None, next_density=None, density_fixed_point_residual=None, evaluated_build_history=<factory>)¶

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
e_xc (float)
e_coulomb (float)
e_hf_exchange (float)
n_iter (int)
converged (bool)
mo_energies (ndarray)
mo_coeffs (ndarray)
density (ndarray)
fock (ndarray)
overlap (ndarray)
functional (str)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])
restart_basis (object)
restart_lattice (object)
guess_selection (object)
restart_kpoints (object)
restart_weights (object)
exchange_q0 (str)
fock_build (FockBuild | None)
occupations (ndarray | 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

`density_fixed_point_residual`
`exchange_q0`
`fock_build`
`functional`
`grid_shape`
`guess_selection`
`next_density`
`occupations`
`omega`
`restart_basis`
`restart_kpoints`
`restart_lattice`
`restart_weights`
`run_fields`
`energy`
`e_electronic`
`e_nuclear`
`e_xc`
`e_coulomb`
`e_hf_exchange`
`n_iter`
`converged`
`mo_energies`
`mo_coeffs`
`density`
`fock`
`overlap`
`scf_trace`
`evaluated_build_history`

energy: float¶

e_electronic: float¶

e_nuclear: float¶

e_xc: float¶

e_coulomb: float¶

e_hf_exchange: float¶

n_iter: int¶

converged: bool¶

mo_energies: ndarray¶

mo_coeffs: ndarray¶

density: ndarray¶

fock: ndarray¶

overlap: ndarray¶

functional: str = ''¶

scf_trace: List[vibeqc._vibeqc_core.SCFIteration]¶

omega: float = 0.0¶

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

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¶

occupations: ndarray | None = None¶

next_density: ndarray | None = None¶

density_fixed_point_residual: float | None = None¶

evaluated_build_history: list[dict]¶

property run_fields¶