vibeqc.PeriodicRHFMultiKEwaldResult¶

class vibeqc.PeriodicRHFMultiKEwaldResult(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, scf_trace=<factory>, 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>, used_kpoint_symmetry_unfolding=False, effective_lattice_opts=None)[source]¶

Bases: object

Result of run_rhf_periodic_multi_k_ewald3d().

Per-cell quantities (energy, e_electronic, e_nuclear) and per-k matrices (mo_energies, mo_coeffs, fock, overlap, hcore) alongside the converged real-space density D_real.

Parameters:

energy (float)
e_electronic (float)
e_nuclear (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])
omega (float)
grid_shape (Tuple[int, int, int])
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations (List[ndarray])
used_kpoint_symmetry_unfolding (bool)
effective_lattice_opts (vibeqc._vibeqc_core.LatticeSumOptions | None)

__init__(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, scf_trace=<factory>, 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>, used_kpoint_symmetry_unfolding=False, effective_lattice_opts=None)¶

Parameters:

energy (float)
e_electronic (float)
e_nuclear (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])
omega (float)
grid_shape (Tuple[int, int, int])
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations (List[ndarray])
used_kpoint_symmetry_unfolding (bool)
effective_lattice_opts (vibeqc._vibeqc_core.LatticeSumOptions | None)

Return type:

None

Methods

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

Attributes

`effective_lattice_opts`
`entropy`
`fermi_level`
`free_energy`
`grid_shape`
`omega`
`smearing_temperature`
`used_kpoint_symmetry_unfolding`
`energy`
`e_electronic`
`e_nuclear`
`n_iter`
`converged`
`mo_energies`
`mo_coeffs`
`fock`
`overlap`
`hcore`
`density`
`scf_trace`
`occupations`