vibeqc.solvers.diagonal_matrix_element_unrestricted

vibeqc.solvers.diagonal_matrix_element_unrestricted(alpha_occ, beta_occ, h1e, h2e_phys)[source]

⟨D|H|D⟩ for an unrestricted determinant.

E_D = Σ_{i∈α} h_{ii} + Σ_{i∈β} h_{ii}

  • ½ Σ_{i∈α} Σ_{j∈α} (g_{ijij} − g_{ijji})

  • ½ Σ_{i∈β} Σ_{j∈β} (g_{ijij} − g_{ijji})

  • Σ_{i∈α} Σ_{j∈β} g_{ijij}

Parameters:
Return type:

float