Function uw12::utils::freeze_core

• Defined in File utils.hpp

Function Documentation

inline auto uw12::utils::freeze_core(const Orbitals &orbitals, const std::vector<size_t> &n_active)

Freeze core orbitals of an Orbitals object

Freeze the core orbitals out of an Orbitals object by removing these orbitals from the object.

Parameters

• orbitals – Orbitals object containing core and valence orbitals

• n_active – Number of active (spin) orbitals in each spin channel

Returns

Active Orbitals