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 = S_{iina} h_{ii} + S_{iinb} h_{ii} 1/2 S_{iina} S_{jina} (g_{ijij} - g_{ijji}) 1/2 S_{iinb} S_{jinb} (g_{ijij} - g_{ijji}) S_{iina} S_{jinb} g_{ijij} Parameters: alpha_occ (tuple[int, ...]) beta_occ (tuple[int, ...]) h1e (ndarray) h2e_phys (ndarray) Return type: float