vibeqc.PeriodicUKSMultiKEwaldResult

class vibeqc.PeriodicUKSMultiKEwaldResult(energy, e_electronic, e_nuclear, e_xc, e_coulomb, e_hf_exchange, n_iter, converged, s_squared, s_squared_ideal, mo_energies_alpha, mo_coeffs_alpha, fock_alpha, density_alpha, mo_energies_beta, mo_coeffs_beta, fock_beta, density_beta, overlap, hcore, functional='', scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0), smearing_temperature=0.0, fermi_level_alpha=0.0, fermi_level_beta=0.0, bz_integration=None, entropy=0.0, free_energy=0.0, used_kpoint_symmetry_unfolding=False, effective_lattice_opts=None, occupations_alpha=<factory>, occupations_beta=<factory>, restart_basis=None, restart_lattice=None, guess_selection=None, restart_mesh=None, restart_kpoints=None, restart_weights=None, density_alpha_k=None, density_beta_k=None, ecp_operator=None, ecp_total_ncore=0, ecp_derivative_source=None)

Bases: object

Result of run_uks_periodic_multi_k_ewald3d().

Parameters:

• energy (float)

• e_electronic (float)

• e_nuclear (float)

• e_xc (float)

• e_coulomb (float)

• e_hf_exchange (float)

• n_iter (int)

• converged (bool)

• s_squared (float)

• s_squared_ideal (float)

• mo_energies_alpha (List[np.ndarray])

• mo_coeffs_alpha (List[np.ndarray])

• fock_alpha (List[np.ndarray])

• density_alpha (LatticeMatrixSet)

• mo_energies_beta (List[np.ndarray])

• mo_coeffs_beta (List[np.ndarray])

• fock_beta (List[np.ndarray])

• density_beta (LatticeMatrixSet)

• overlap (List[np.ndarray])

• hcore (List[np.ndarray])

• functional (str)

• scf_trace (List[SCFIteration])

• omega (float)

• grid_shape (Tuple[int, int, int])

• smearing_temperature (float)

• fermi_level_alpha (float)

• fermi_level_beta (float)

• bz_integration (Optional[str])

• entropy (float)

• free_energy (float)

• used_kpoint_symmetry_unfolding (bool)

• effective_lattice_opts (Optional[LatticeSumOptions])

• occupations_alpha (List[np.ndarray])

• occupations_beta (List[np.ndarray])

• restart_basis (object)

• restart_lattice (object)

• guess_selection (object)

• restart_mesh (object)

• restart_kpoints (object)

• restart_weights (object)

• density_alpha_k (Optional[List[np.ndarray]])

• density_beta_k (Optional[List[np.ndarray]])

• ecp_operator (Optional[bool])

• ecp_total_ncore (int)

• ecp_derivative_source (Optional[SourceProvenance])

__init__(energy, e_electronic, e_nuclear, e_xc, e_coulomb, e_hf_exchange, n_iter, converged, s_squared, s_squared_ideal, mo_energies_alpha, mo_coeffs_alpha, fock_alpha, density_alpha, mo_energies_beta, mo_coeffs_beta, fock_beta, density_beta, overlap, hcore, functional='', scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0), smearing_temperature=0.0, fermi_level_alpha=0.0, fermi_level_beta=0.0, bz_integration=None, entropy=0.0, free_energy=0.0, used_kpoint_symmetry_unfolding=False, effective_lattice_opts=None, occupations_alpha=<factory>, occupations_beta=<factory>, restart_basis=None, restart_lattice=None, guess_selection=None, restart_mesh=None, restart_kpoints=None, restart_weights=None, density_alpha_k=None, density_beta_k=None, ecp_operator=None, ecp_total_ncore=0, ecp_derivative_source=None)

Parameters:

• energy (float)

• e_electronic (float)

• e_nuclear (float)

• e_xc (float)

• e_coulomb (float)

• e_hf_exchange (float)

• n_iter (int)

• converged (bool)

• s_squared (float)

• s_squared_ideal (float)

• mo_energies_alpha (List[np.ndarray])

• mo_coeffs_alpha (List[np.ndarray])

• fock_alpha (List[np.ndarray])

• density_alpha (LatticeMatrixSet)

• mo_energies_beta (List[np.ndarray])

• mo_coeffs_beta (List[np.ndarray])

• fock_beta (List[np.ndarray])

• density_beta (LatticeMatrixSet)

• overlap (List[np.ndarray])

• hcore (List[np.ndarray])

• functional (str)

• scf_trace (List[SCFIteration])

• omega (float)

• grid_shape (Tuple[int, int, int])

• smearing_temperature (float)

• fermi_level_alpha (float)

• fermi_level_beta (float)

• bz_integration (Optional[str])

• entropy (float)

• free_energy (float)

• used_kpoint_symmetry_unfolding (bool)

• effective_lattice_opts (Optional[LatticeSumOptions])

• occupations_alpha (List[np.ndarray])

• occupations_beta (List[np.ndarray])

• restart_basis (object)

• restart_lattice (object)

• guess_selection (object)

• restart_mesh (object)

• restart_kpoints (object)

• restart_weights (object)

• density_alpha_k (Optional[List[np.ndarray]])

• density_beta_k (Optional[List[np.ndarray]])

• ecp_operator (Optional[bool])

• ecp_total_ncore (int)

• ecp_derivative_source (Optional[SourceProvenance])

Return type:

None

Methods

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

Attributes

bz_integration
density_alpha_k
density_beta_k
ecp_derivative_source
ecp_operator
ecp_total_ncore
effective_lattice_opts
entropy
fermi_level_alpha
fermi_level_beta
free_energy
functional
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
e_xc
e_coulomb
e_hf_exchange
n_iter
converged
s_squared
s_squared_ideal
mo_energies_alpha
mo_coeffs_alpha
fock_alpha
density_alpha
mo_energies_beta
mo_coeffs_beta
fock_beta
density_beta
overlap
hcore
scf_trace
occupations_alpha
occupations_beta

energy: float

e_electronic: float

e_nuclear: float

e_xc: float

e_coulomb: float

e_hf_exchange: float

n_iter: int

converged: bool

s_squared: float

s_squared_ideal: float

mo_energies_alpha: List[np.ndarray]

mo_coeffs_alpha: List[np.ndarray]

fock_alpha: List[np.ndarray]

density_alpha: LatticeMatrixSet

mo_energies_beta: List[np.ndarray]

mo_coeffs_beta: List[np.ndarray]

fock_beta: List[np.ndarray]

density_beta: LatticeMatrixSet

overlap: List[np.ndarray]

hcore: List[np.ndarray]

functional: str = ''

scf_trace: List[SCFIteration]

omega: float = 0.0

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

smearing_temperature: float = 0.0

fermi_level_alpha: float = 0.0

fermi_level_beta: float = 0.0

bz_integration: str | None = None

entropy: float = 0.0

free_energy: float = 0.0

used_kpoint_symmetry_unfolding: bool = False

effective_lattice_opts: LatticeSumOptions | None = None

occupations_alpha: List[np.ndarray]

occupations_beta: List[np.ndarray]

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_alpha_k: List[np.ndarray] | None = None

density_beta_k: List[np.ndarray] | None = None

ecp_operator: bool | None = None

ecp_total_ncore: int = 0

ecp_derivative_source: SourceProvenance | None = None