=================== 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 `_ * `Bitmask `_ 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 a 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 `eigenvalues_fock_matrix_ao `_ Eigenvalues and eigenvectors of the Fock matrix over the AO basis `eigenvectors_fock_matrix_ao `_ Eigenvalues and eigenvectors of the Fock matrix over the AO basis `eigenvectors_fock_matrix_mo `_ Diagonal Fock matrix in the MO basis `extrapolate_fock_matrix `_ Compute the extrapolated Fock matrix using the DIIS procedure `fock_matrix_ao `_ Fock matrix in AO basis set `fock_matrix_ao_alpha `_ Alpha Fock matrix in AO basis set `fock_matrix_ao_beta `_ Alpha Fock matrix in AO basis set `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_matrix_mo_alpha `_ Fock matrix on the MO basis `fock_matrix_mo_beta `_ Fock matrix on the MO basis `fps_spf_matrix_ao `_ Commutator FPS - SPF `fps_spf_matrix_mo `_ Commutator FPS - SPF in MO basis `guess `_ Undocumented `hf_density_matrix_ao `_ S^{-1}.P.S^{-1} where P = C.C^t `hf_density_matrix_ao_alpha `_ S^{-1}.P_alpha.S^{-1} `hf_density_matrix_ao_beta `_ S^{-1}.P_beta.S^{-1} `hf_energy `_ Hartree-Fock energy `huckel_guess `_ Build the MOs using the extended Huckel model `level_shift `_ Energy shift on the virtual MOs to improve SCF convergence `localize_mos `_ Undocumented `max_dim_diis `_ Maximum size of the DIIS extrapolation procedure `mo_guess_type `_ Initial MO guess. Can be [ Huckel | HCore ] `n_it_scf_max `_ Maximum number of SCF iterations `no_oa_or_av_opt `_ If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure `roothaan_hall_scf `_ Roothaan-Hall algorithm for SCF Hartree-Fock calculation `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 `scf_algorithm `_ Type of SCF algorithm used. Possible choices are [ Simple | DIIS] `thresh_scf `_ Threshold on the convergence of the Hartree Fock energy. `threshold_diis `_ Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used. `threshold_diis_nonzero `_ If threshold_DIIS is zero, choose sqrt(thresh_scf)