vibeqc.PeriodicUHFMultiKEwaldResult¶

class vibeqc.PeriodicUHFMultiKEwaldResult(energy, e_electronic, e_nuclear, 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=<factory>, omega=0.0, grid_shape=(0, 0, 0), smearing_temperature=0.0, fermi_level_alpha=0.0, fermi_level_beta=0.0, entropy=0.0, free_energy=0.0, 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, exchange_q0='BvK-ewald')[source]¶

Bases: object

Result of run_uhf_periodic_multi_k_ewald3d().

Per-cell quantities (energy, e_electronic, e_nuclear) plus per-k matrices for each spin (mo_energies_alpha, mo_coeffs_alpha, fock_alpha, mo_energies_beta, …) and the converged real-space densities density_alpha, density_beta (each a LatticeMatrixSet). Reports s_squared evaluated at the home-cell (Γ-block) MOs.

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
n_iter (int)
converged (bool)
s_squared (float)
s_squared_ideal (float)
mo_energies_alpha (List[ndarray])
mo_coeffs_alpha (List[ndarray])
fock_alpha (List[ndarray])
density_alpha (vibeqc._vibeqc_core.LatticeMatrixSet)
mo_energies_beta (List[ndarray])
mo_coeffs_beta (List[ndarray])
fock_beta (List[ndarray])
density_beta (vibeqc._vibeqc_core.LatticeMatrixSet)
overlap (List[ndarray])
hcore (List[ndarray])
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])
smearing_temperature (float)
fermi_level_alpha (float)
fermi_level_beta (float)
entropy (float)
free_energy (float)
occupations_alpha (List[ndarray])
occupations_beta (List[ndarray])
restart_basis (object)
restart_lattice (object)
guess_selection (object)
restart_mesh (object)
restart_kpoints (object)
restart_weights (object)
density_alpha_k (List[ndarray] | None)
density_beta_k (List[ndarray] | None)
exchange_q0 (str)

__init__(energy, e_electronic, e_nuclear, 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=<factory>, omega=0.0, grid_shape=(0, 0, 0), smearing_temperature=0.0, fermi_level_alpha=0.0, fermi_level_beta=0.0, entropy=0.0, free_energy=0.0, 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, exchange_q0='BvK-ewald')¶

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
n_iter (int)
converged (bool)
s_squared (float)
s_squared_ideal (float)
mo_energies_alpha (List[ndarray])
mo_coeffs_alpha (List[ndarray])
fock_alpha (List[ndarray])
density_alpha (vibeqc._vibeqc_core.LatticeMatrixSet)
mo_energies_beta (List[ndarray])
mo_coeffs_beta (List[ndarray])
fock_beta (List[ndarray])
density_beta (vibeqc._vibeqc_core.LatticeMatrixSet)
overlap (List[ndarray])
hcore (List[ndarray])
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])
smearing_temperature (float)
fermi_level_alpha (float)
fermi_level_beta (float)
entropy (float)
free_energy (float)
occupations_alpha (List[ndarray])
occupations_beta (List[ndarray])
restart_basis (object)
restart_lattice (object)
guess_selection (object)
restart_mesh (object)
restart_kpoints (object)
restart_weights (object)
density_alpha_k (List[ndarray] | None)
density_beta_k (List[ndarray] | None)
exchange_q0 (str)

Return type:

None

Methods

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

Attributes

`density_alpha_k`
`density_beta_k`
`entropy`
`exchange_q0`
`fermi_level_alpha`
`fermi_level_beta`
`free_energy`
`grid_shape`
`guess_selection`
`omega`
`restart_basis`
`restart_kpoints`
`restart_lattice`
`restart_mesh`
`restart_weights`
`smearing_temperature`
`energy`
`e_electronic`
`e_nuclear`
`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¶

n_iter: int¶

converged: bool¶

s_squared: float¶

s_squared_ideal: float¶

mo_energies_alpha: List[ndarray]¶

mo_coeffs_alpha: List[ndarray]¶

fock_alpha: List[ndarray]¶

density_alpha: vibeqc._vibeqc_core.LatticeMatrixSet¶

mo_energies_beta: List[ndarray]¶

mo_coeffs_beta: List[ndarray]¶

fock_beta: List[ndarray]¶

density_beta: vibeqc._vibeqc_core.LatticeMatrixSet¶

overlap: List[ndarray]¶

hcore: List[ndarray]¶

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_alpha: float = 0.0¶

fermi_level_beta: float = 0.0¶

entropy: float = 0.0¶

free_energy: float = 0.0¶

occupations_alpha: List[ndarray]¶

occupations_beta: List[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[ndarray] | None = None¶

density_beta_k: List[ndarray] | None = None¶

exchange_q0: str = 'BvK-ewald'¶