vibeqc.PBCBipoleRKSResult¶

class vibeqc.PBCBipoleRKSResult(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>, e_ext_el_spheropole=None, ewald_alpha_bohr_inv=None, energy_components=<factory>, functional='')[source]¶

Bases: object

Result of run_pbc_bipole_rks().

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])
e_ext_el_spheropole (float | None)
ewald_alpha_bohr_inv (float | None)
energy_components (List[PBCBipoleEnergyComponents])
functional (str)

__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>, e_ext_el_spheropole=None, ewald_alpha_bohr_inv=None, energy_components=<factory>, functional='')¶

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])
e_ext_el_spheropole (float | None)
ewald_alpha_bohr_inv (float | None)
energy_components (List[PBCBipoleEnergyComponents])
functional (str)

Return type:

None

Methods

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

Attributes

`e_ext_el_spheropole`
`ewald_alpha_bohr_inv`
`functional`
`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`
`energy_components`