vibeqc.CCSDOptions

class vibeqc.CCSDOptions(*args, **kwargs)

Bases: CCSDOptions

Python-friendly CCSD option struct with aux-basis autodetection.

Parameters:

• density_fit (bool)

• aux_basis (Optional[str])

• max_iter (int)

• conv_tol_energy (float)

• conv_tol_residual (float)

• diis_subspace_size (int)

• n_frozen_core (Optional[int])

• compute_triples (bool)

• triples (Optional[object])

• triples_memory_mode (str)

• cc_variant (str)

• fno (bool)

• fno_occ_threshold (float)

• fno_keep_fraction (Optional[float])

• fno_delta_mp2 (bool)

• brueckner_max_iter (int)

• brueckner_tol (float)

• brueckner_damping (float)

__init__(*, density_fit=True, aux_basis=None, max_iter=100, conv_tol_energy=1e-08, conv_tol_residual=1e-07, diis_subspace_size=6, n_frozen_core=None, compute_triples=True, triples=None, triples_memory_mode='fast', cc_variant='ccsd', fno=False, fno_occ_threshold=1e-05, fno_keep_fraction=None, fno_delta_mp2=True, brueckner_max_iter=20, brueckner_tol=1e-06, brueckner_damping=0.5)

Parameters:

• density_fit (bool)

• aux_basis (str | None)

• max_iter (int)

• conv_tol_energy (float)

• conv_tol_residual (float)

• diis_subspace_size (int)

• n_frozen_core (int | None)

• compute_triples (bool)

• triples (object | None)

• triples_memory_mode (str)

• cc_variant (str)

• fno (bool)

• fno_occ_threshold (float)

• fno_keep_fraction (float | None)

• fno_delta_mp2 (bool)

• brueckner_max_iter (int)

• brueckner_tol (float)

• brueckner_damping (float)

Methods

__init__(*[, density_fit, aux_basis, ...])
resolve_aux_basis(orbital_basis_name)	If aux_basis is empty, auto-detect from the orbital basis name.

Attributes

triples

Human-readable triples selector.

property triples: str

Human-readable triples selector.

resolve_aux_basis(orbital_basis_name)

If aux_basis is empty, auto-detect from the orbital basis name.

Parameters:

orbital_basis_name (str)

Return type:

None