vibeqc.PBCBipoleUHFResult¶

class vibeqc.PBCBipoleUHFResult(energy, e_electronic, e_nuclear, 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, runtime_backend='pbc-bipole', scf_trace=<factory>, e_ext_el_spheropole=None, ewald_alpha_bohr_inv=None, sr_image_extent_bohr=None, pair_resolved_fock_domain=False, physical_fock_symmetry_reduced_builds=0, physical_fock_symmetry_full_builds=0, physical_fock_symmetry_residual_builds=0, e_dft_plus_u=0.0, energy_components=<factory>, exchange_ewald_split=False, exchange_exxdiv=None, basin_warning=None, smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations_alpha=<factory>, occupations_beta=<factory>, kpoints_cart=None, kpoint_weights=None, fock_mixing=0.0, overlap_fold_drift=None, exact_zone_bohr=None, fermi_level_alpha=None, fermi_level_beta=None, restart_basis=None, restart_lattice=None, guess_selection=None, restart_mesh=None, restart_kpoints=None, restart_weights=None, ewald_precision=1e-08, resolved_domain=None, executed_support=None, final_spin_electron_counts=None, final_grad_norm=None, final_raw_fock_rebuilt=False, termination_reason='not_assessed', stability_status='not-assessed', chi_scf_acceptance=<factory>)[source]¶

Bases: object

Result of run_pbc_bipole_uhf().

Parameters:

energy (float)
e_electronic (float)
e_nuclear (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])
runtime_backend (str)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
e_ext_el_spheropole (float | None)
ewald_alpha_bohr_inv (float | None)
sr_image_extent_bohr (float | None)
pair_resolved_fock_domain (bool)
physical_fock_symmetry_reduced_builds (int)
physical_fock_symmetry_full_builds (int)
physical_fock_symmetry_residual_builds (int)
e_dft_plus_u (float)
energy_components (List[PBCBipoleEnergyComponents])
exchange_ewald_split (bool)
exchange_exxdiv (str | None)
basin_warning (str | None)
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations_alpha (List[ndarray])
occupations_beta (List[ndarray])
kpoints_cart (ndarray | None)
kpoint_weights (ndarray | None)
fock_mixing (float)
overlap_fold_drift (float | None)
exact_zone_bohr (float | None)
fermi_level_alpha (float | None)
fermi_level_beta (float | None)
restart_basis (object)
restart_lattice (object)
guess_selection (object)
restart_mesh (object)
restart_kpoints (object)
restart_weights (object)
ewald_precision (float)
resolved_domain (object)
executed_support (object)
final_spin_electron_counts (Tuple[float, float] | None)
final_grad_norm (float | None)
final_raw_fock_rebuilt (bool)
termination_reason (str)
stability_status (str)
chi_scf_acceptance (dict)

__init__(energy, e_electronic, e_nuclear, 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, runtime_backend='pbc-bipole', scf_trace=<factory>, e_ext_el_spheropole=None, ewald_alpha_bohr_inv=None, sr_image_extent_bohr=None, pair_resolved_fock_domain=False, physical_fock_symmetry_reduced_builds=0, physical_fock_symmetry_full_builds=0, physical_fock_symmetry_residual_builds=0, e_dft_plus_u=0.0, energy_components=<factory>, exchange_ewald_split=False, exchange_exxdiv=None, basin_warning=None, smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations_alpha=<factory>, occupations_beta=<factory>, kpoints_cart=None, kpoint_weights=None, fock_mixing=0.0, overlap_fold_drift=None, exact_zone_bohr=None, fermi_level_alpha=None, fermi_level_beta=None, restart_basis=None, restart_lattice=None, guess_selection=None, restart_mesh=None, restart_kpoints=None, restart_weights=None, ewald_precision=1e-08, resolved_domain=None, executed_support=None, final_spin_electron_counts=None, final_grad_norm=None, final_raw_fock_rebuilt=False, termination_reason='not_assessed', stability_status='not-assessed', chi_scf_acceptance=<factory>)¶

Parameters:

energy (float)
e_electronic (float)
e_nuclear (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])
runtime_backend (str)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
e_ext_el_spheropole (float | None)
ewald_alpha_bohr_inv (float | None)
sr_image_extent_bohr (float | None)
pair_resolved_fock_domain (bool)
physical_fock_symmetry_reduced_builds (int)
physical_fock_symmetry_full_builds (int)
physical_fock_symmetry_residual_builds (int)
e_dft_plus_u (float)
energy_components (List[PBCBipoleEnergyComponents])
exchange_ewald_split (bool)
exchange_exxdiv (str | None)
basin_warning (str | None)
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations_alpha (List[ndarray])
occupations_beta (List[ndarray])
kpoints_cart (ndarray | None)
kpoint_weights (ndarray | None)
fock_mixing (float)
overlap_fold_drift (float | None)
exact_zone_bohr (float | None)
fermi_level_alpha (float | None)
fermi_level_beta (float | None)
restart_basis (object)
restart_lattice (object)
guess_selection (object)
restart_mesh (object)
restart_kpoints (object)
restart_weights (object)
ewald_precision (float)
resolved_domain (object)
executed_support (object)
final_spin_electron_counts (Tuple[float, float] | None)
final_grad_norm (float | None)
final_raw_fock_rebuilt (bool)
termination_reason (str)
stability_status (str)
chi_scf_acceptance (dict)

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`
`ewald_precision`
`exact_zone_bohr`
`exchange_ewald_split`
`exchange_exxdiv`
`executed_support`
`fermi_level`
`fermi_level_alpha`
`fermi_level_beta`
`final_grad_norm`
`final_raw_fock_rebuilt`
`final_spin_electron_counts`
`fock_mixing`
`free_energy`
`guess_selection`
`kpoint_weights`
`kpoints_cart`
`overlap_fold_drift`
`pair_resolved_fock_domain`
`physical_fock_symmetry_full_builds`
`physical_fock_symmetry_reduced_builds`
`physical_fock_symmetry_residual_builds`
`resolved_domain`
`restart_basis`
`restart_kpoints`
`restart_lattice`
`restart_mesh`
`restart_weights`
`runtime_backend`
`smearing_temperature`
`sr_image_extent_bohr`
`stability_status`
`termination_reason`
`energy`
`e_electronic`
`e_nuclear`
`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`
`chi_scf_acceptance`

energy: float¶

e_electronic: float¶

e_nuclear: 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]¶

runtime_backend: str = 'pbc-bipole'¶

scf_trace: List[vibeqc._vibeqc_core.SCFIteration]¶

e_ext_el_spheropole: float | None = None¶

ewald_alpha_bohr_inv: float | None = None¶

sr_image_extent_bohr: float | None = None¶

pair_resolved_fock_domain: bool = False¶

physical_fock_symmetry_reduced_builds: int = 0¶

physical_fock_symmetry_full_builds: int = 0¶

physical_fock_symmetry_residual_builds: int = 0¶

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¶

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]¶

kpoints_cart: ndarray | None = None¶

kpoint_weights: ndarray | None = None¶

fock_mixing: float = 0.0¶

overlap_fold_drift: float | None = None¶

exact_zone_bohr: float | None = None¶

fermi_level_alpha: float | None = None¶

fermi_level_beta: float | None = None¶

restart_basis: object = None¶

restart_lattice: object = None¶

guess_selection: object = None¶

restart_mesh: object = None¶

restart_kpoints: object = None¶

restart_weights: object = None¶

ewald_precision: float = 1e-08¶

resolved_domain: object = None¶

executed_support: object = None¶

final_spin_electron_counts: Tuple[float, float] | None = None¶

final_grad_norm: float | None = None¶

final_raw_fock_rebuilt: bool = False¶

termination_reason: str = 'not_assessed'¶

stability_status: str = 'not-assessed'¶

chi_scf_acceptance: dict¶