Function uw12::setup_abs_projectors

• Defined in File libuw12.hpp

Function Documentation

ABSProjectors uw12::setup_abs_projectors(const double *S, size_t n_ao, size_t n_ri)

Setup the projectors for the ABS+ RI method

Parameters

• S – Ptr to overlap matrix \((\mu | \nu)\) for the combined ao and auxilliary RI space array of size (n_ao + n_ri) * (n_ao + n_ri)

• n_ao – Number of atomic orbitals

• n_ri – Number of auxilliary RI orbitals

Returns

ABSProjectors