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 (int)

• compute_triples (bool)

• triples (Optional[object])

• triples_memory_mode (str)

__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=0, compute_triples=True, triples=None, triples_memory_mode='fast')

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)

• compute_triples (bool)

• triples (object | None)

• triples_memory_mode (str)

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

"none" or "(t)".

property triples: str

"none" or "(t)".

Type:

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