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, 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>, 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, 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, chi_scf_acceptance=None, chi_xc_metadata=None, accepted_density_k=None, xc_grid_electrons=None, xc_grid_electron_error=None, xc_periodic_density_bras=False, e_hf_exchange_components=<factory>)[source]¶

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)
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])
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)
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)
chi_scf_acceptance (object)
chi_xc_metadata (object)
accepted_density_k (object)
xc_grid_electrons (float | None)
xc_grid_electron_error (float | None)
xc_periodic_density_bras (bool)
e_hf_exchange_components (dict[str, float])

__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, 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>, 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, 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, chi_scf_acceptance=None, chi_xc_metadata=None, accepted_density_k=None, xc_grid_electrons=None, xc_grid_electron_error=None, xc_periodic_density_bras=False, e_hf_exchange_components=<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)
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)
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])
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)
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)
chi_scf_acceptance (object)
chi_xc_metadata (object)
accepted_density_k (object)
xc_grid_electrons (float | None)
xc_grid_electron_error (float | None)
xc_periodic_density_bras (bool)
e_hf_exchange_components (dict[str, float])

Return type:

None

Methods

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

Attributes

`accepted_density_k`
`basin_warning`
`chi_scf_acceptance`
`chi_xc_metadata`
`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`
`fock_mixing`
`free_energy`
`functional`
`guess_selection`
`kpoint_weights`
`kpoints_cart`
`output_cell_farming_execution`
`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`
`screened_exchange_execution`
`smearing_temperature`
`sr_image_extent_bohr`
`xc_grid_electron_error`
`xc_grid_electrons`
`xc_periodic_density_bras`
`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`
`e_hf_exchange_components`

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¶

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]¶

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¶

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¶

chi_scf_acceptance: object = None¶

chi_xc_metadata: object = None¶

accepted_density_k: object = None¶

xc_grid_electrons: float | None = None¶

xc_grid_electron_error: float | None = None¶

xc_periodic_density_bras: bool = False¶

e_hf_exchange_components: dict[str, float]¶