quemb.molbe.helper.get_veff

quemb.molbe.helper.get_veff(eri_, dm, S, TA, hf_veff)

Calculate the effective HF potential (Veff) for a given density matrix and electron repulsion integrals.

This function computes the effective potential by transforming the density matrix, computing the Coulomb (J) and exchange (K) integrals.

Parameters:

• eri (ndarray) – Electron repulsion integrals.

• dm (ndarray) – Density matrix. 2D array.

• S (ndarray) – Overlap matrix.

• TA (ndarray) – Transformation matrix.

• hf_veff (ndarray) – Hartree-Fock effective potential for the full system.

Returns:

Effective HF potential in the embedding basis.

Return type:

ndarray