Function sequant::mbpt::add_ao_basis(std::shared_ptr<IndexBasisRegistry>&, IndexSpace::QuantumNumbers, bool, bool, IndexBasis::instance_type)

• Defined in File convention.cpp

Function Documentation

void sequant::mbpt::add_ao_basis(std::shared_ptr<IndexBasisRegistry> &ibr, IndexSpace::QuantumNumbers spin_any, bool vbs, bool abs, IndexBasis::instance_type instance)

Deprecated:

the VBS and ABS AO bases are the layout of the program’s basis registry, which registers them itself; this registers MPQC’s layout from the labels of SeQuant’s single-reference conventions: the OBS AO basis μ spans p, or m with vbs; with vbs the VBS AO basis Α spans e and Γ = μ + Α spans their union; with abs the ABS AO basis σ spans α', ρ = μ + σ spans the union of the OBS and α', and with vbs also Ρ = Γ + σ spans the union of all three. Every space a basis spans must be registered. An integer third argument still selects this overload (add_ao_basis(ibr, spin_any, 1) is vbs); an instance cannot be given to add_ao_basis(ibr, spin_any).

Parameters:

• vbs – if true, have separate virtual basis

• abs – if true, have an auxiliary (F12) basis

• instance – the basis instance of the AO bases