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, 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, e_dft_plus_u=0.0, energy_components=<factory>, functional='', smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations=<factory>, exchange_ewald_split=False, exchange_exxdiv=None, basin_warning=None, kpoints_cart=None, kpoint_weights=None, fock_mixing=0.0, screened_exchange_execution=None, overlap_fold_drift=None, exact_zone_bohr=None, output_cell_farming_execution=None)

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)

• 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)

• e_dft_plus_u (float)

• energy_components (List[PBCBipoleEnergyComponents])

• functional (str)

• smearing_temperature (float)

• fermi_level (float)

• entropy (float)

• free_energy (float)

• occupations (List[ndarray])

• exchange_ewald_split (bool)

• exchange_exxdiv (str | None)

• basin_warning (str | None)

• kpoints_cart (ndarray | None)

• kpoint_weights (ndarray | None)

• fock_mixing (float)

• screened_exchange_execution (BipoleScreenedExchangeExecution | None)

• overlap_fold_drift (float | None)

• exact_zone_bohr (float | None)

• output_cell_farming_execution (BipoleOutputCellFarmingExecution | None)

__init__(energy, e_electronic, e_nuclear, e_xc, e_coulomb, e_hf_exchange, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, 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, e_dft_plus_u=0.0, energy_components=<factory>, functional='', smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations=<factory>, exchange_ewald_split=False, exchange_exxdiv=None, basin_warning=None, kpoints_cart=None, kpoint_weights=None, fock_mixing=0.0, screened_exchange_execution=None, overlap_fold_drift=None, exact_zone_bohr=None, output_cell_farming_execution=None)

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)

• 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)

• e_dft_plus_u (float)

• energy_components (List[PBCBipoleEnergyComponents])

• functional (str)

• smearing_temperature (float)

• fermi_level (float)

• entropy (float)

• free_energy (float)

• occupations (List[ndarray])

• exchange_ewald_split (bool)

• exchange_exxdiv (str | None)

• basin_warning (str | None)

• kpoints_cart (ndarray | None)

• kpoint_weights (ndarray | None)

• fock_mixing (float)

• screened_exchange_execution (BipoleScreenedExchangeExecution | None)

• overlap_fold_drift (float | None)

• exact_zone_bohr (float | None)

• output_cell_farming_execution (BipoleOutputCellFarmingExecution | None)

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
exact_zone_bohr
exchange_ewald_split
exchange_exxdiv
fermi_level
fock_mixing
free_energy
functional
kpoint_weights
kpoints_cart
output_cell_farming_execution
overlap_fold_drift
pair_resolved_fock_domain
runtime_backend
screened_exchange_execution
smearing_temperature
sr_image_extent_bohr
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
occupations

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

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

e_dft_plus_u: float = 0.0

energy_components: List[PBCBipoleEnergyComponents]

functional: str = ''

smearing_temperature: float = 0.0

fermi_level: float = 0.0

entropy: float = 0.0

free_energy: float = 0.0

occupations: List[ndarray]

exchange_ewald_split: bool = False

exchange_exxdiv: str | None = None

basin_warning: str | None = None

kpoints_cart: ndarray | None = None

kpoint_weights: ndarray | None = None

fock_mixing: float = 0.0

screened_exchange_execution: BipoleScreenedExchangeExecution | None = None

overlap_fold_drift: float | None = None

exact_zone_bohr: float | None = None

output_cell_farming_execution: BipoleOutputCellFarmingExecution | None = None