Struct ABSProjectors

• Defined in File libuw12.hpp

Struct Documentation

struct ABSProjectors

Structure containing the submatrices of the inverse overlap of the combined ao and ri space

Contains the four sub-matrices \([S^{-1}]_{\mu\nu}\), \([S^{-1}]_{\mu\sigma}\), \([S^{-1}]_{\rho\nu}\), \([S^{-1}]_{\rho\sigma}\) for \(\rho\sigma\) in ao and \(\mu\nu\) in ri used in the Auxiliary Basis Set + (ABS+) scheme. Along with the eigenvalues and eigenvectors of \(S_{\mu\nu}\).

A Struct which contains the four projectors corresponding to each ABS+ subset

Public Members

linalg::Mat s_inv_ri_ri

RI-RI projector.

linalg::Mat s_inv_ri_ao

RI-AO projector.

linalg::Mat s_inv_ao_ri

AO-RI projector.

linalg::Mat s_inv_ao_ao

AO-AO projector.