vibeqc.PBCBipoleUKSResult¶

class vibeqc.PBCBipoleUKSResult(energy, e_electronic, e_nuclear, e_xc, e_coulomb, e_hf_exchange, n_iter, converged, s_squared, s_squared_ideal, mo_energies_alpha, mo_coeffs_alpha, fock_alpha, density_alpha, mo_energies_beta, mo_coeffs_beta, fock_beta, density_beta, overlap, hcore, scf_trace=<factory>, e_ext_el_spheropole=None, ewald_alpha_bohr_inv=None, e_dft_plus_u=0.0, energy_components=<factory>, exchange_ewald_split=False, exchange_exxdiv=None, basin_warning=None, functional='', smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations_alpha=<factory>, occupations_beta=<factory>)[source]¶

Bases: object

Result of run_pbc_bipole_uks().

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
e_xc (float)
e_coulomb (float)
e_hf_exchange (float)
n_iter (int)
converged (bool)
s_squared (float)
s_squared_ideal (float)
mo_energies_alpha (List[ndarray])
mo_coeffs_alpha (List[ndarray])
fock_alpha (List[ndarray])
density_alpha (vibeqc._vibeqc_core.LatticeMatrixSet)
mo_energies_beta (List[ndarray])
mo_coeffs_beta (List[ndarray])
fock_beta (List[ndarray])
density_beta (vibeqc._vibeqc_core.LatticeMatrixSet)
overlap (List[ndarray])
hcore (List[ndarray])
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
e_ext_el_spheropole (float | None)
ewald_alpha_bohr_inv (float | None)
e_dft_plus_u (float)
energy_components (List[PBCBipoleEnergyComponents])
exchange_ewald_split (bool)
exchange_exxdiv (str | None)
basin_warning (str | None)
functional (str)
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations_alpha (List[ndarray])
occupations_beta (List[ndarray])

__init__(energy, e_electronic, e_nuclear, e_xc, e_coulomb, e_hf_exchange, n_iter, converged, s_squared, s_squared_ideal, mo_energies_alpha, mo_coeffs_alpha, fock_alpha, density_alpha, mo_energies_beta, mo_coeffs_beta, fock_beta, density_beta, overlap, hcore, scf_trace=<factory>, e_ext_el_spheropole=None, ewald_alpha_bohr_inv=None, e_dft_plus_u=0.0, energy_components=<factory>, exchange_ewald_split=False, exchange_exxdiv=None, basin_warning=None, functional='', smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations_alpha=<factory>, occupations_beta=<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)
s_squared (float)
s_squared_ideal (float)
mo_energies_alpha (List[ndarray])
mo_coeffs_alpha (List[ndarray])
fock_alpha (List[ndarray])
density_alpha (vibeqc._vibeqc_core.LatticeMatrixSet)
mo_energies_beta (List[ndarray])
mo_coeffs_beta (List[ndarray])
fock_beta (List[ndarray])
density_beta (vibeqc._vibeqc_core.LatticeMatrixSet)
overlap (List[ndarray])
hcore (List[ndarray])
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
e_ext_el_spheropole (float | None)
ewald_alpha_bohr_inv (float | None)
e_dft_plus_u (float)
energy_components (List[PBCBipoleEnergyComponents])
exchange_ewald_split (bool)
exchange_exxdiv (str | None)
basin_warning (str | None)
functional (str)
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations_alpha (List[ndarray])
occupations_beta (List[ndarray])

Return type:

None

Methods

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

Attributes

`basin_warning`
`e_dft_plus_u`
`e_ext_el_spheropole`
`entropy`
`ewald_alpha_bohr_inv`
`exchange_ewald_split`
`exchange_exxdiv`
`fermi_level`
`free_energy`
`functional`
`smearing_temperature`
`energy`
`e_electronic`
`e_nuclear`
`e_xc`
`e_coulomb`
`e_hf_exchange`
`n_iter`
`converged`
`s_squared`
`s_squared_ideal`
`mo_energies_alpha`
`mo_coeffs_alpha`
`fock_alpha`
`density_alpha`
`mo_energies_beta`
`mo_coeffs_beta`
`fock_beta`
`density_beta`
`overlap`
`hcore`
`scf_trace`
`energy_components`
`occupations_alpha`
`occupations_beta`

energy: float¶

e_electronic: float¶

e_nuclear: float¶

e_xc: float¶

e_coulomb: float¶

e_hf_exchange: float¶

n_iter: int¶

converged: bool¶

s_squared: float¶

s_squared_ideal: float¶

mo_energies_alpha: List[ndarray]¶

mo_coeffs_alpha: List[ndarray]¶

fock_alpha: List[ndarray]¶

density_alpha: vibeqc._vibeqc_core.LatticeMatrixSet¶

mo_energies_beta: List[ndarray]¶

mo_coeffs_beta: List[ndarray]¶

fock_beta: List[ndarray]¶

density_beta: vibeqc._vibeqc_core.LatticeMatrixSet¶

overlap: List[ndarray]¶

hcore: List[ndarray]¶

scf_trace: List[vibeqc._vibeqc_core.SCFIteration]¶

e_ext_el_spheropole: float | None = None¶

ewald_alpha_bohr_inv: float | None = None¶

e_dft_plus_u: float = 0.0¶

energy_components: List[PBCBipoleEnergyComponents]¶

exchange_ewald_split: bool = False¶

exchange_exxdiv: str | None = None¶

basin_warning: str | None = None¶

functional: str = ''¶

smearing_temperature: float = 0.0¶

fermi_level: float = 0.0¶

entropy: float = 0.0¶

free_energy: float = 0.0¶

occupations_alpha: List[ndarray]¶

occupations_beta: List[ndarray]¶