Function uw12::setup_orbitals

• Defined in File libuw12.hpp

Function Documentation

Orbitals uw12::setup_orbitals(const double *C, size_t n_ao, size_t n_orb, size_t n_spin)

Setup orbitals from memory

Parameters

• C – Ptr to orbital coefficients of size n_ao * (2 * n_orb)

• n_ao – Number of atomic orbitals

• n_orb – Number of molecular orbitals provided (per spin channel

• n_spin – Number of spin channels

Returns

Orbitals