Struct CC::Options

Nested Relationships

This struct is a nested type of Class CC.

Struct Documentation

struct Options

Configuration options for CC class.

Public Members

Ansatz ansatz = Ansatz::T

type of CC ansatz. see CC::Ansatz

std::optional<bool> skip_singles = std::nullopt

if true, singles amplitudes are excluded from \( \hat{T} \) and \( \hat{\Lambda} \); if not specified, defaults to true for orbital-optimized ansätze (oT, oU) and false otherwise. Must be true for orbital-optimized ansätze.

bool screen = true

if true, uses Operator level screening before applying WickTheorem. This propagates to all ref_av() calls

bool use_topology = true

if true, uses topological optimizations in WickTheorem

std::optional<size_t> hbar_comm_rank = std::nullopt

maximum order of nested commutators in H̄; must be specified if unitary ansatz is used

std::optional<size_t> pertbar_comm_rank = std::nullopt

maximum order of nested commutators in the similarity transformed perturbation operator; must be specified if unitary ansatz is used in perturbed amplitude derivation