=================== Hartree-Fock Module =================== From the 140 molecules of the G2 set, only LiO, ONa don't converge well. Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Integrals_Bielec `_ * `MOGuess `_ Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Integrals_Bielec `_ * `MOGuess `_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `ao_bi_elec_integral_alpha `_ Alpha Fock matrix in AO basis set `ao_bi_elec_integral_beta `_ Alpha Fock matrix in AO basis set `create_guess `_ Create an MO guess if no MOs are present in the EZFIO directory `damping_scf `_ Undocumented `diagonal_fock_matrix_mo `_ Diagonal Fock matrix in the MO basis `diagonal_fock_matrix_mo_sum `_ diagonal element of the fock matrix calculated as the sum over all the interactions with all the electrons in the RHF determinant diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij `eigenvectors_fock_matrix_mo `_ Diagonal Fock matrix in the MO basis `fock_matrix_alpha_ao `_ Alpha Fock matrix in AO basis set `fock_matrix_alpha_mo `_ Fock matrix on the MO basis `fock_matrix_ao `_ Fock matrix in AO basis set `fock_matrix_beta_ao `_ Alpha Fock matrix in AO basis set `fock_matrix_beta_mo `_ Fock matrix on the MO basis `fock_matrix_diag_mo `_ Fock matrix on the MO basis. For open shells, the ROHF Fock Matrix is .br | F-K | F + K/2 | F | |---------------------------------| | F + K/2 | F | F - K/2 | |---------------------------------| | F | F - K/2 | F + K | .br F = 1/2 (Fa + Fb) .br K = Fb - Fa .br `fock_matrix_mo `_ Fock matrix on the MO basis. For open shells, the ROHF Fock Matrix is .br | F-K | F + K/2 | F | |---------------------------------| | F + K/2 | F | F - K/2 | |---------------------------------| | F | F - K/2 | F + K | .br F = 1/2 (Fa + Fb) .br K = Fb - Fa .br `fock_mo_to_ao `_ Undocumented `guess `_ Undocumented `hf_density_matrix_ao `_ S^-1 Density matrix in the AO basis S^-1 `hf_density_matrix_ao_alpha `_ S^-1 x Alpha density matrix in the AO basis x S^-1 `hf_density_matrix_ao_beta `_ S^-1 Beta density matrix in the AO basis x S^-1 `hf_energy `_ Hartree-Fock energy `huckel_guess `_ Build the MOs using the extended Huckel model `mo_guess_type `_ Initial MO guess. Can be [ Huckel | HCore ] `n_it_scf_max `_ Maximum number of SCF iterations `run `_ Run SCF calculation `scf `_ Produce `Hartree_Fock` MO orbital output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: hartree_fock.energy optional: mo_basis.mo_coef `thresh_scf `_ Threshold on the convergence of the Hartree Fock energy