forte2.dsrg.utils#
Module Contents#
- forte2.dsrg.utils.compute_t1_block#
- forte2.dsrg.utils.compute_t2_block#
- forte2.dsrg.utils.renormalize_V_block#
- forte2.dsrg.utils.renormalize_3index#
- forte2.dsrg.utils.antisymmetrize_2body(T, indices)#
- forte2.dsrg.utils.cas_energy_given_RDMs(E_core, H_cas, V_cas, gamma1, gamma2)#
Return the CAS energy.
\[E_{\mathrm{CAS}} = E_{\mathrm{core}} + \sum_{uv} \langle u | \hat{h} | v \rangle \gamma_v^u + \frac{1}{2} \sum_{uvxy} \langle uv | \hat{g} | xy \rangle \gamma_{xy}^{uv}\]- Parameters:
- E_corefloat
The core energy.
- H_casnp.ndarray
The one-electron integrals in the CAS.
- V_casnp.ndarray
The two-electron integrals in the CAS (not antisymmetrized).
- gamma1np.ndarray
The 1-RDM of the CAS reference.
- gamma2np.ndarray
The 2-RDM of the CAS reference.
- Returns:
- float
The CAS energy.