vibeqc.PeriodicRHFEwaldResult¶

class vibeqc.PeriodicRHFEwaldResult(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, density, fock, overlap, scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0))[source]¶

Bases: object

Result of run_rhf_periodic_gamma_ewald3d().

Structurally parallel to PeriodicRHFResult but carries Ewald-specific bookkeeping (omega, grid_shape) so callers can reproduce the calculation or sweep parameters. All matrices are at Γ-point (no Bloch sums).

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
n_iter (int)
converged (bool)
mo_energies (ndarray)
mo_coeffs (ndarray)
density (ndarray)
fock (ndarray)
overlap (ndarray)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])

__init__(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, density, fock, overlap, scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0))¶

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
n_iter (int)
converged (bool)
mo_energies (ndarray)
mo_coeffs (ndarray)
density (ndarray)
fock (ndarray)
overlap (ndarray)
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

`grid_shape`
`omega`
`energy`
`e_electronic`
`e_nuclear`
`n_iter`
`converged`
`mo_energies`
`mo_coeffs`
`density`
`fock`
`overlap`
`scf_trace`

energy: float¶

e_electronic: float¶

e_nuclear: float¶

n_iter: int¶

converged: bool¶

mo_energies: ndarray¶

mo_coeffs: ndarray¶

density: ndarray¶

fock: ndarray¶

overlap: ndarray¶

scf_trace: List[vibeqc._vibeqc_core.SCFIteration]¶

omega: float = 0.0¶

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