vibeqc.PBCBipoleRHFResult¶

class vibeqc.PBCBipoleRHFResult(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, e_ext_el_spheropole=None, scf_trace=<factory>, ewald_alpha_bohr_inv=None, e_dft_plus_u=0.0, energy_components=<factory>, exchange_ewald_split=False, exchange_exxdiv=None)[source]¶

Bases: object

Result of run_pbc_bipole_rhf().

Per-cell energy / e_electronic / e_nuclear and per-k matrices (mo_energies, mo_coeffs, fock, overlap, hcore) alongside the converged real-space density. For 3D BIPOLE runs, ewald_alpha_bohr_inv records the single alpha used by V_ne / E_nn / optional J_LR.

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)
e_ext_el_spheropole (float | None)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
ewald_alpha_bohr_inv (float | None)
e_dft_plus_u (float)
energy_components (List[PBCBipoleEnergyComponents])
exchange_ewald_split (bool)
exchange_exxdiv (str | None)

__init__(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, e_ext_el_spheropole=None, scf_trace=<factory>, ewald_alpha_bohr_inv=None, e_dft_plus_u=0.0, energy_components=<factory>, exchange_ewald_split=False, exchange_exxdiv=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)
e_ext_el_spheropole (float | None)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
ewald_alpha_bohr_inv (float | None)
e_dft_plus_u (float)
energy_components (List[PBCBipoleEnergyComponents])
exchange_ewald_split (bool)
exchange_exxdiv (str | None)

Return type:

None

Methods

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

Attributes

`e_dft_plus_u`
`e_ext_el_spheropole`
`ewald_alpha_bohr_inv`
`exchange_ewald_split`
`exchange_exxdiv`
`energy`
`e_electronic`
`e_nuclear`
`n_iter`
`converged`
`mo_energies`
`mo_coeffs`
`fock`
`overlap`
`hcore`
`density`
`scf_trace`
`energy_components`