vibeqc.PeriodicRKSMultiKEwaldResult¶

class vibeqc.PeriodicRKSMultiKEwaldResult(energy, e_electronic, e_nuclear, e_xc, e_coulomb, e_hf_exchange, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, scf_trace=<factory>, functional='', omega=0.0, grid_shape=(0, 0, 0), smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations=<factory>)[source]¶

Bases: object

Result of run_rks_periodic_multi_k_ewald3d().

Per-cell scalars (energy, e_electronic, e_xc, e_coulomb, e_hf_exchange, e_nuclear) and per-k matrices (mo_energies, mo_coeffs, fock, overlap, hcore) alongside the converged real- space density D_real. Layout mirrors the multi-k RHF Ewald result with KS-specific energy decomposition fields added.

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 (List[ndarray])
mo_coeffs (List[ndarray])
fock (List[ndarray])
overlap (List[ndarray])
hcore (List[ndarray])
density (vibeqc._vibeqc_core.LatticeMatrixSet)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
functional (str)
omega (float)
grid_shape (Tuple[int, int, int])
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations (List[ndarray])

__init__(energy, e_electronic, e_nuclear, e_xc, e_coulomb, e_hf_exchange, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, scf_trace=<factory>, functional='', omega=0.0, grid_shape=(0, 0, 0), smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations=<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 (List[ndarray])
mo_coeffs (List[ndarray])
fock (List[ndarray])
overlap (List[ndarray])
hcore (List[ndarray])
density (vibeqc._vibeqc_core.LatticeMatrixSet)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
functional (str)
omega (float)
grid_shape (Tuple[int, int, int])
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations (List[ndarray])

Return type:

None

Methods

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

Attributes

`entropy`
`fermi_level`
`free_energy`
`functional`
`grid_shape`
`omega`
`smearing_temperature`
`energy`
`e_electronic`
`e_nuclear`
`e_xc`
`e_coulomb`
`e_hf_exchange`
`n_iter`
`converged`
`mo_energies`
`mo_coeffs`
`fock`
`overlap`
`hcore`
`density`
`scf_trace`
`occupations`