mirror of
https://github.com/LCPQ/quantum_package
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176 lines
6.2 KiB
ReStructuredText
176 lines
6.2 KiB
ReStructuredText
===================
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Hartree-Fock Module
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===================
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From the 140 molecules of the G2 set, only LiO, ONa don't converge well.
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
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* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
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* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L103>`_
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Alpha Fock matrix in AO basis set
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`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L104>`_
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Alpha Fock matrix in AO basis set
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`create_guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L13>`_
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Create an MO guess if no MOs are present in the EZFIO directory
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`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/damping_SCF.irp.f#L1>`_
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Undocumented
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`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
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Diagonal Fock matrix in the MO basis
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`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L95>`_
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diagonal element of the fock matrix calculated as the sum over all the interactions
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with all the electrons in the RHF determinant
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diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
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`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
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Diagonal Fock matrix in the MO basis
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`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L84>`_
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Alpha Fock matrix in AO basis set
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`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L268>`_
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Fock matrix on the MO basis
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`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L326>`_
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Fock matrix in AO basis set
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`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L85>`_
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Alpha Fock matrix in AO basis set
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`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L288>`_
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Fock matrix on the MO basis
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`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L2>`_
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Fock matrix on the MO basis.
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For open shells, the ROHF Fock Matrix is
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.br
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| F-K | F + K/2 | F |
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|---------------------------------|
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| F + K/2 | F | F - K/2 |
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|---------------------------------|
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| F | F - K/2 | F + K |
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.br
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F = 1/2 (Fa + Fb)
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.br
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K = Fb - Fa
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.br
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`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L1>`_
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Fock matrix on the MO basis.
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For open shells, the ROHF Fock Matrix is
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.br
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| F-K | F + K/2 | F |
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|---------------------------------|
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| F + K/2 | F | F - K/2 |
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|---------------------------------|
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| F | F - K/2 | F + K |
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.br
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F = 1/2 (Fa + Fb)
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.br
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K = Fb - Fa
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.br
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`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L388>`_
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Undocumented
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`guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Huckel_guess.irp.f#L1>`_
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Undocumented
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`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
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S^-1 Density matrix in the AO basis S^-1
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`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
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S^-1 x Alpha density matrix in the AO basis x S^-1
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`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
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S^-1 Beta density matrix in the AO basis x S^-1
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`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L307>`_
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Hartree-Fock energy
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`huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/huckel.irp.f#L1>`_
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Build the MOs using the extended Huckel model
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`level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L25>`_
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Energy shift on the virtual MOs to improve SCF convergence
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`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L6>`_
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Initial MO guess. Can be [ Huckel | HCore ]
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`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L63>`_
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Maximum number of SCF iterations
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`no_oa_or_av_opt <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L82>`_
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If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
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`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L38>`_
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Run SCF calculation
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`scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L1>`_
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Produce `Hartree_Fock` MO orbital
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output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
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output: hartree_fock.energy
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optional: mo_basis.mo_coef
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`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L44>`_
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Threshold on the convergence of the Hartree Fock energy
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