mirror of
https://github.com/LCPQ/quantum_package
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.. | ||
damping_SCF.irp.f | ||
diagonalize_fock.irp.f | ||
DIIS.irp.f | ||
EZFIO.cfg | ||
Fock_matrix.irp.f | ||
HF_density_matrix_ao.irp.f | ||
Huckel_guess.irp.f | ||
huckel.irp.f | ||
localize_mos.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
README.rst | ||
Roothaan_Hall_SCF.irp.f | ||
SCF_old.irp.f | ||
SCF.irp.f | ||
tree_dependency.png |
=================== 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_ * `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_ Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_ * `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L102>`_ Alpha Fock matrix in AO basis set `ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L103>`_ Alpha Fock matrix in AO basis set `create_guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L13>`_ Create a MO guess if no MOs are present in the EZFIO directory `damping_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/damping_SCF.irp.f#L1>`_ Undocumented `diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L1>`_ Diagonal Fock matrix in the MO basis `diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L105>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L73>`_ Eigenvalues and eigenvectors of the Fock matrix over the AO basis `eigenvectors_fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L74>`_ Eigenvalues and eigenvectors of the Fock matrix over the AO basis `eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L2>`_ Diagonal Fock matrix in the MO basis `extrapolate_fock_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f#L146>`_ Compute the extrapolated Fock matrix using the DIIS procedure `fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L317>`_ Fock matrix in AO basis set `fock_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L84>`_ Alpha Fock matrix in AO basis set `fock_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L85>`_ Alpha Fock matrix in AO basis set `fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L2>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L1>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L261>`_ Fock matrix on the MO basis `fock_matrix_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L280>`_ Fock matrix on the MO basis `fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L378>`_ Undocumented `fps_spf_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L15>`_ Commutator FPS - SPF `fps_spf_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L63>`_ Commutator FPS - SPF in MO basis `guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Huckel_guess.irp.f#L1>`_ Undocumented `hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_ S^-1 Density matrix in the AO basis S^-1 `hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_ S^-1 x Alpha density matrix in the AO basis x S^-1 `hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_ S^-1 Beta density matrix in the AO basis x S^-1 `hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L298>`_ Hartree-Fock energy `huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/huckel.irp.f#L1>`_ Build the MOs using the extended Huckel model `level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L44>`_ Energy shift on the virtual MOs to improve SCF convergence `localize_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/localize_mos.irp.f#L1>`_ Undocumented `max_dim_diis <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L6>`_ Maximum size of the DIIS extrapolation procedure `mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L82>`_ Initial MO guess. Can be [ Huckel | HCore ] `n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L139>`_ Maximum number of SCF iterations `no_oa_or_av_opt <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L120>`_ If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure `roothaan_hall_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f#L1>`_ Roothaan-Hall algorithm for SCF Hartree-Fock calculation `run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L37>`_ Run SCF calculation `scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L1>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L101>`_ Type of SCF algorithm used. Possible choices are [ Simple | DIIS] `thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L158>`_ Threshold on the convergence of the Hartree Fock energy. `threshold_diis <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L63>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L1>`_ If threshold_DIIS is zero, choose sqrt(thresh_scf) `threshold_overlap_ao_eigenvalues <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L25>`_ Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis `x_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L140>`_ Matrix X = S^{-1/2} obtained by SVD