vibeqc.PeriodicUKSEwaldResult¶

class vibeqc.PeriodicUKSEwaldResult(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, density_alpha, fock_alpha, mo_energies_beta, mo_coeffs_beta, density_beta, fock_beta, overlap, functional='', scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0))[source]¶

Bases: object

Result of run_uks_periodic_gamma_ewald3d().

Spin-resolved counterpart of PeriodicRKSEwaldResult with UHF-style s_squared diagnostic. All matrices are at Γ.

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 (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)
functional (str)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])

__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, density_alpha, fock_alpha, mo_energies_beta, mo_coeffs_beta, density_beta, fock_beta, overlap, functional='', scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0))¶

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 (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)
functional (str)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])

Return type:

None

Methods

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

Attributes

`functional`
`grid_shape`
`omega`
`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`
`density_alpha`
`fock_alpha`
`mo_energies_beta`
`mo_coeffs_beta`
`density_beta`
`fock_beta`
`overlap`
`scf_trace`

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: 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¶

functional: str = ''¶

scf_trace: List[vibeqc._vibeqc_core.SCFIteration]¶

omega: float = 0.0¶

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