vibeqc.PBCBipoleRHFResult

class vibeqc.PBCBipoleRHFResult(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, runtime_backend='pbc-bipole', e_ext_el_spheropole=None, scf_trace=<factory>, ewald_alpha_bohr_inv=None, sr_image_extent_bohr=None, pair_resolved_fock_domain=False, e_dft_plus_u=0.0, energy_components=<factory>, exchange_ewald_split=False, exchange_exxdiv=None, fock_mixing=0.0, kpoints_cart=None, kpoint_weights=None, overlap_fold_drift=None, exact_zone_bohr=None, output_cell_farming_execution=None, n_electrons=0, occupations=<factory>, initial_density_energy_components=None)

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. The last energy_components and scf_trace rows are refreshed after the terminal diagonalisation so they describe that returned density; initial_density_energy_components preserves the first density evaluation separately (CRYSTAL CYC0 for a legacy-gauge SAD run). 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)

• runtime_backend (str)

• e_ext_el_spheropole (float | None)

• scf_trace (List[vibeqc._vibeqc_core.SCFIteration])

• ewald_alpha_bohr_inv (float | None)

• sr_image_extent_bohr (float | None)

• pair_resolved_fock_domain (bool)

• e_dft_plus_u (float)

• energy_components (List[PBCBipoleEnergyComponents])

• exchange_ewald_split (bool)

• exchange_exxdiv (str | None)

• fock_mixing (float)

• kpoints_cart (ndarray | None)

• kpoint_weights (ndarray | None)

• overlap_fold_drift (float | None)

• exact_zone_bohr (float | None)

• output_cell_farming_execution (BipoleOutputCellFarmingExecution | None)

• n_electrons (int)

• occupations (List[ndarray])

• initial_density_energy_components (PBCBipoleEnergyComponents | None)

__init__(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, runtime_backend='pbc-bipole', e_ext_el_spheropole=None, scf_trace=<factory>, ewald_alpha_bohr_inv=None, sr_image_extent_bohr=None, pair_resolved_fock_domain=False, e_dft_plus_u=0.0, energy_components=<factory>, exchange_ewald_split=False, exchange_exxdiv=None, fock_mixing=0.0, kpoints_cart=None, kpoint_weights=None, overlap_fold_drift=None, exact_zone_bohr=None, output_cell_farming_execution=None, n_electrons=0, occupations=<factory>, initial_density_energy_components=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)

• runtime_backend (str)

• e_ext_el_spheropole (float | None)

• scf_trace (List[vibeqc._vibeqc_core.SCFIteration])

• ewald_alpha_bohr_inv (float | None)

• sr_image_extent_bohr (float | None)

• pair_resolved_fock_domain (bool)

• e_dft_plus_u (float)

• energy_components (List[PBCBipoleEnergyComponents])

• exchange_ewald_split (bool)

• exchange_exxdiv (str | None)

• fock_mixing (float)

• kpoints_cart (ndarray | None)

• kpoint_weights (ndarray | None)

• overlap_fold_drift (float | None)

• exact_zone_bohr (float | None)

• output_cell_farming_execution (BipoleOutputCellFarmingExecution | None)

• n_electrons (int)

• occupations (List[ndarray])

• initial_density_energy_components (PBCBipoleEnergyComponents | None)

Return type:

None

Methods

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

Attributes

e_dft_plus_u
e_ext_el_spheropole
ewald_alpha_bohr_inv
exact_zone_bohr
exchange_ewald_split
exchange_exxdiv
fock_mixing
initial_density_energy_components
kpoint_weights
kpoints_cart
n_electrons
output_cell_farming_execution
overlap_fold_drift
pair_resolved_fock_domain
runtime_backend
sr_image_extent_bohr
energy
e_electronic
e_nuclear
n_iter
converged
mo_energies
mo_coeffs
fock
overlap
hcore
density
scf_trace
energy_components
occupations

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

runtime_backend: str = 'pbc-bipole'

e_ext_el_spheropole: float | None = None

scf_trace: List[vibeqc._vibeqc_core.SCFIteration]

ewald_alpha_bohr_inv: float | None = None

sr_image_extent_bohr: float | None = None

pair_resolved_fock_domain: bool = False

e_dft_plus_u: float = 0.0

energy_components: List[PBCBipoleEnergyComponents]

exchange_ewald_split: bool = False

exchange_exxdiv: str | None = None

fock_mixing: float = 0.0

kpoints_cart: ndarray | None = None

kpoint_weights: ndarray | None = None

overlap_fold_drift: float | None = None

exact_zone_bohr: float | None = None

output_cell_farming_execution: BipoleOutputCellFarmingExecution | None = None

n_electrons: int = 0

occupations: List[ndarray]

initial_density_energy_components: PBCBipoleEnergyComponents | None = None