vibeqc.PeriodicKRKSGDFResult¶

class vibeqc.PeriodicKRKSGDFResult(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, kpoints_cart, kpoint_weights, scf_trace=<factory>, functional=None, e_xc=0.0, e_coulomb=0.0, e_hf_exchange=0.0, e_dft_plus_u=0.0, fock_mixing=0.0, level_shift=0.0, level_shift_warmup_cycles=0, smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations=<factory>, aux_basis_name='', linear_dependence=None, n_aux=0, backend='native-multi-k-gdf', rsgdf_tail_ke_cutoff=None, rsgdf_ke_cutoff=200.0, gradient=None)[source]¶

Bases: PeriodicKRHFGDFResult

Result of run_krks_periodic_gdf().

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 (List[ndarray])
kpoints_cart (ndarray)
kpoint_weights (ndarray)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
functional (str | None)
e_xc (float)
e_coulomb (float)
e_hf_exchange (float)
e_dft_plus_u (float)
fock_mixing (float)
level_shift (float)
level_shift_warmup_cycles (int)
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations (List[ndarray])
aux_basis_name (str)
linear_dependence (PeriodicLinearDependenceSummary | None)
n_aux (int)
backend (str)
rsgdf_tail_ke_cutoff (float | None)
rsgdf_ke_cutoff (float)
gradient (ndarray | None)

__init__(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, kpoints_cart, kpoint_weights, scf_trace=<factory>, functional=None, e_xc=0.0, e_coulomb=0.0, e_hf_exchange=0.0, e_dft_plus_u=0.0, fock_mixing=0.0, level_shift=0.0, level_shift_warmup_cycles=0, smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations=<factory>, aux_basis_name='', linear_dependence=None, n_aux=0, backend='native-multi-k-gdf', rsgdf_tail_ke_cutoff=None, rsgdf_ke_cutoff=200.0, gradient=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 (List[ndarray])
kpoints_cart (ndarray)
kpoint_weights (ndarray)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
functional (str | None)
e_xc (float)
e_coulomb (float)
e_hf_exchange (float)
e_dft_plus_u (float)
fock_mixing (float)
level_shift (float)
level_shift_warmup_cycles (int)
smearing_temperature (float)
fermi_level (float)
entropy (float)
free_energy (float)
occupations (List[ndarray])
aux_basis_name (str)
linear_dependence (PeriodicLinearDependenceSummary | None)
n_aux (int)
backend (str)
rsgdf_tail_ke_cutoff (float | None)
rsgdf_ke_cutoff (float)
gradient (ndarray | None)

Return type:

None

Methods

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

Attributes

`aux_basis_name`
`backend`
`e_coulomb`
`e_dft_plus_u`
`e_hf_exchange`
`e_xc`
`energy_per_cell_ha`
`entropy`
`fermi_level`
`fock_mixing`
`free_energy`
`functional`
`gradient`
`level_shift`
`level_shift_warmup_cycles`
`linear_dependence`
`n_aux`
`rsgdf_ke_cutoff`	The BASE rsgdf reciprocal mesh (Ha) actually used, so a consumer's `*_executed` field can be a real read rather than a copy of its own request (GitLab IID 307; see aiccm-2026/run_case_cmp.py).
`rsgdf_tail_ke_cutoff`	RSGDF high-`\|G\|` tail cutoff (Ha) actually APPLIED, or `None` for base-mesh-only (GitLab IID 307).
`smearing_temperature`
`energy`
`e_electronic`
`e_nuclear`
`n_iter`
`converged`
`mo_energies`
`mo_coeffs`
`fock`
`overlap`
`hcore`
`density`
`kpoints_cart`
`kpoint_weights`
`scf_trace`
`occupations`