Function uw12::four_el::calculate_tab

• Defined in File four_electron_utils.hpp

Function Documentation

utils::MatVec uw12::four_el::calculate_tab(const integrals::Integrals &W, const integrals::Integrals &V)

Calculate matrices \(t_{AB}^{\sigma}\) given by:

\[t_{AB} = \sum_{j k} (A | w_{12} | k j) (j k | r_{12}^{-1} | B) \]

for (active) occupied orbitals \(j\), occupied orbitals \(k\), and (eigen) density-fitting indices \(A, B\).

Parameters

• W – Integrals for \(w_{12}\)

• V – Integrals for \(r_{12}^{-1}\)

Returns

Matrices \(t_{AB}^{\sigma}\)