mirror of
https://github.com/LCPQ/quantum_package
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911 lines
31 KiB
ReStructuredText
911 lines
31 KiB
ReStructuredText
======
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FOBOCI
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======
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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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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
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* `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
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* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
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* `CISD <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD>`_
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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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`all_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L90>`_
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Undocumented
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`all_1h_1p_routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L477>`_
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Undocumented
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`all_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L171>`_
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Undocumented
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`all_2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L251>`_
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Undocumented
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`all_but_1h_1p_routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L510>`_
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Undocumented
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`all_single <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L1>`_
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Undocumented
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`all_single_for_1h <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L189>`_
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Undocumented
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`all_single_for_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L74>`_
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Undocumented
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`all_single_no_1h_or_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L331>`_
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Undocumented
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`all_single_no_1h_or_1p_or_2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L404>`_
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Undocumented
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`all_single_split <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L1>`_
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Undocumented
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`all_single_split_for_1h <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L364>`_
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Undocumented
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`all_single_split_for_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L424>`_
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Undocumented
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`check_symetry <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L594>`_
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Undocumented
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`check_symetry_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L612>`_
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Undocumented
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`collect_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L122>`_
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Collect all the couple holes/particles of the important LMCT
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hole_particle(i,1) = ith hole
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hole_particle(i,2) = ith particle
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n_couples is the number of important excitations
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`collect_lmct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L3>`_
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Collect all the couple holes/particles of the important LMCT
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hole_particle(i,1) = ith hole
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hole_particle(i,2) = ith particle
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n_couples is the number of important excitations
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`collect_lmct_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L75>`_
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Collect all the couple holes/particles of the important LMCT
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hole_particle(i,1) = ith hole
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hole_particle(i,2) = ith particle
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n_couples is the number of important excitations
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`collect_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L39>`_
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Collect all the couple holes/particles of the important LMCT
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hole_particle(i,1) = ith hole
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hole_particle(i,2) = ith particle
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n_couples is the number of important excitations
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`corr_energy_1h1p_spin_flip_per_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L384>`_
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Undocumented
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`corr_energy_1h2p_per_orb_aa <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L271>`_
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Undocumented
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`corr_energy_1h2p_per_orb_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L269>`_
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Undocumented
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`corr_energy_1h2p_per_orb_bb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L272>`_
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Undocumented
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`corr_energy_1h2p_two_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L270>`_
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Undocumented
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`corr_energy_2h1p_ab_bb_per_2_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L151>`_
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Undocumented
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`corr_energy_2h1p_for_1h1p_a <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L152>`_
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Undocumented
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`corr_energy_2h1p_for_1h1p_b <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L153>`_
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Undocumented
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`corr_energy_2h1p_for_1h1p_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L154>`_
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Undocumented
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`corr_energy_2h1p_per_orb_aa <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L156>`_
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Undocumented
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`corr_energy_2h1p_per_orb_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L155>`_
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Undocumented
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`corr_energy_2h1p_per_orb_bb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L157>`_
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Undocumented
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`corr_energy_2h2p_ab_2_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L2>`_
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Undocumented
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`corr_energy_2h2p_bb_2_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L3>`_
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Undocumented
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`corr_energy_2h2p_for_1h1p_a <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L4>`_
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Undocumented
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`corr_energy_2h2p_for_1h1p_b <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L5>`_
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Undocumented
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`corr_energy_2h2p_for_1h1p_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L6>`_
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Undocumented
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`corr_energy_2h2p_per_orb_aa <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L7>`_
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Undocumented
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`corr_energy_2h2p_per_orb_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L1>`_
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Undocumented
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`corr_energy_2h2p_per_orb_bb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L8>`_
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Undocumented
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`create_restart_1h_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/create_1h_or_1p.irp.f#L149>`_
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Undocumented
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`create_restart_and_1h <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/create_1h_or_1p.irp.f#L1>`_
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Undocumented
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`create_restart_and_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/create_1h_or_1p.irp.f#L76>`_
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Undocumented
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`density_matrix_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L706>`_
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CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not)
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.br
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dets_in : bitmasks corresponding to determinants
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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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Initial guess vectors are not necessarily orthonormal
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`diag_dressed_2h2p_hamiltonian_and_update_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L824>`_
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Undocumented
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`diag_dressed_matrix_and_set_to_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L253>`_
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Undocumented
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`diag_inactive_virt_and_update_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/diag_fock_inactiv_virt.irp.f#L1>`_
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Undocumented
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`diag_inactive_virt_new_and_update_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/diag_fock_inactiv_virt.irp.f#L38>`_
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Undocumented
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`do_all_2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L74>`_
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if true, you do all 2p type excitation on the LMCT
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`do_it_perturbative <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L6>`_
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if true, when a given 1h or 1p determinant is not selected because of its perturbation estimate, then if its coefficient is lower than threshold_perturbative, it is acounted in the FOBOCI differential density matrices
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`dress_diag_elem_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L706>`_
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Undocumented
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`dress_diag_elem_2h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L654>`_
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Undocumented
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`dress_diag_elem_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L759>`_
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Undocumented
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`dress_h_matrix_from_psi_det_input <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L141>`_
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Undocumented
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`dressing_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L1>`_
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CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not)
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.br
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dets_in : bitmasks corresponding to determinants
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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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Initial guess vectors are not necessarily orthonormal
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`dressing_1h1p_by_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L191>`_
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CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not)
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.br
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dets_in : bitmasks corresponding to determinants
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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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Initial guess vectors are not necessarily orthonormal
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`dressing_1h1p_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L370>`_
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CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not)
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.br
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dets_in : bitmasks corresponding to determinants
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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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Initial guess vectors are not necessarily orthonormal
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`dressing_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L278>`_
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if true, you do dress with 2h2p excitations each FOBOCI matrix
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`fill_h_apply_buffer_no_selection_first_order_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L355>`_
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Fill the H_apply buffer with determiants for CISD
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`foboci_lmct_mlct_old_thr <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L2>`_
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Undocumented
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`foboci_lmct_mlct_old_thr_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L339>`_
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Undocumented
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`foboci_lmct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L267>`_
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Undocumented
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`foboci_mlct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L193>`_
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Undocumented
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`foboscf <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/fobo_scf.irp.f#L1>`_
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Undocumented
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`give_n_1h1p_and_n_1h2p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L573>`_
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Undocumented
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`give_n_1h1p_and_n_2h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L283>`_
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Undocumented
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`give_n_ref_1h_1p_and_n_1h2p_1h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L370>`_
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Undocumented
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`give_n_ref_1h_1p_and_n_2h1p_1h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L335>`_
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Undocumented
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`give_wf_n_ref_1h_1p_and_n_1h2p_1h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L488>`_
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Undocumented
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`give_wf_n_ref_1h_1p_and_n_2h1p_1h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L405>`_
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Undocumented
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h_apply_all_but_1h_and_1p
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_all_but_1h_and_1p_diexc
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Undocumented
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h_apply_all_but_1h_and_1p_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_all_but_1h_and_1p_diexcp
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Undocumented
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h_apply_all_but_1h_and_1p_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_dressed_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/H_apply_dressed_autonom.irp.f#L430>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_dressed_pert_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/H_apply_dressed_autonom.irp.f#L1>`_
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`h_apply_dressed_pert_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/H_apply_dressed_autonom.irp.f#L264>`_
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_just_1h_1p
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_just_1h_1p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_just_1h_1p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_just_1h_1p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_just_1h_1p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_just_mono
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_just_mono_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_just_mono_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_just_mono_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_just_mono_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_just_mono_no_1h_no_1p
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_just_mono_no_1h_no_1p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_just_mono_no_1h_no_1p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_just_mono_no_1h_no_1p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_just_mono_no_1h_no_1p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_just_mono_no_1h_no_1p_no_2p
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_just_mono_no_1h_no_1p_no_2p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_just_mono_no_1h_no_1p_no_2p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_just_mono_no_1h_no_1p_no_2p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_just_mono_no_1h_no_1p_no_2p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_only_1h2p
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_only_1h2p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_only_1h2p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_only_1h2p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_only_1h2p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_only_2h2p
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_only_2h2p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_only_2h2p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_only_2h2p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_only_2h2p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_only_2p
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_only_2p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_only_2p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_only_2p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_only_2p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`initialize_density_matrix_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L262>`_
|
|
Undocumented
|
|
|
|
|
|
`is_a_good_candidate <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L75>`_
|
|
Undocumented
|
|
|
|
|
|
`make_s2_eigenfunction_first_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L403>`_
|
|
Undocumented
|
|
|
|
|
|
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L72>`_
|
|
Undocumented
|
|
|
|
|
|
`n_det_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L4>`_
|
|
Read the wave function
|
|
|
|
|
|
`new_approach <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/new_approach.irp.f#L2>`_
|
|
Undocumented
|
|
|
|
|
|
`norm_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L3>`_
|
|
Alpha and beta one-body density matrix for the generators restart
|
|
|
|
|
|
`one_body_dm_mo_alpha_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L126>`_
|
|
Alpha and beta one-body density matrix that will be used for the 1h1p approach
|
|
|
|
|
|
`one_body_dm_mo_alpha_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L1>`_
|
|
Alpha and beta one-body density matrix for the generators restart
|
|
|
|
|
|
`one_body_dm_mo_alpha_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L118>`_
|
|
Alpha and beta one-body density matrix that will be used for the OSOCI approach
|
|
|
|
|
|
`one_body_dm_mo_beta_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L127>`_
|
|
Alpha and beta one-body density matrix that will be used for the 1h1p approach
|
|
|
|
|
|
`one_body_dm_mo_beta_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L2>`_
|
|
Alpha and beta one-body density matrix for the generators restart
|
|
|
|
|
|
`one_body_dm_mo_beta_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L119>`_
|
|
Alpha and beta one-body density matrix that will be used for the OSOCI approach
|
|
|
|
|
|
`one_body_dm_mo_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L101>`_
|
|
One-body density matrix for the generators_restart
|
|
|
|
|
|
`one_body_spin_density_mo_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L109>`_
|
|
rho(alpha) - rho(beta)
|
|
|
|
|
|
`osoci_program <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_reunion.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`provide_all_the_rest <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_reunion.irp.f#L8>`_
|
|
Undocumented
|
|
|
|
|
|
`provide_matrix_dressing <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`provide_matrix_dressing_for_extra_1h_or_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L124>`_
|
|
Undocumented
|
|
|
|
|
|
`provide_matrix_dressing_general <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L194>`_
|
|
Undocumented
|
|
|
|
|
|
`provide_properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L646>`_
|
|
Undocumented
|
|
|
|
|
|
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L74>`_
|
|
Undocumented
|
|
|
|
|
|
`psi_coef_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L25>`_
|
|
read wf
|
|
.br
|
|
|
|
|
|
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L73>`_
|
|
Undocumented
|
|
|
|
|
|
`psi_det_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L23>`_
|
|
read wf
|
|
.br
|
|
|
|
|
|
`read_dm_from_lmct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L600>`_
|
|
Undocumented
|
|
|
|
|
|
`read_dm_from_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L617>`_
|
|
Undocumented
|
|
|
|
|
|
`ref_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L24>`_
|
|
read wf
|
|
.br
|
|
|
|
|
|
`rescale_density_matrix_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L268>`_
|
|
Undocumented
|
|
|
|
|
|
`routine_fobo_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/fobo_scf.irp.f#L24>`_
|
|
Undocumented
|
|
|
|
|
|
`run_prepare <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/fobo_scf.irp.f#L16>`_
|
|
Undocumented
|
|
|
|
|
|
`save_fock_inactiv_virt_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/save_fock_diag_inactiv_virt.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`save_osoci_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L287>`_
|
|
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
|
|
|
|
|
`sc2_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L639>`_
|
|
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
|
|
.br
|
|
dets_in : bitmasks corresponding to determinants
|
|
.br
|
|
u_in : guess coefficients on the various states. Overwritten
|
|
on exit
|
|
.br
|
|
dim_in : leftmost dimension of u_in
|
|
.br
|
|
sze : Number of determinants
|
|
.br
|
|
N_st : Number of eigenstates
|
|
.br
|
|
Initial guess vectors are not necessarily orthonormal
|
|
|
|
|
|
`sc2_1h1p_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L579>`_
|
|
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
|
|
.br
|
|
dets_in : bitmasks corresponding to determinants
|
|
.br
|
|
u_in : guess coefficients on the various states. Overwritten
|
|
on exit
|
|
.br
|
|
dim_in : leftmost dimension of u_in
|
|
.br
|
|
sze : Number of determinants
|
|
.br
|
|
N_st : Number of eigenstates
|
|
.br
|
|
Initial guess vectors are not necessarily orthonormal
|
|
|
|
|
|
`second_order_h <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L108>`_
|
|
if true, you do the FOBOCI calculation using second order intermediate Hamiltonian
|
|
|
|
|
|
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L64>`_
|
|
Memo to skip useless selectors
|
|
|
|
|
|
`selected_fobo_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L176>`_
|
|
if true, for each CI step you will run a CIPSI calculation that stops at pt2_max
|
|
|
|
|
|
`set_1h1p_to_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L380>`_
|
|
Undocumented
|
|
|
|
|
|
`set_generators_as_input_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L24>`_
|
|
subroutines that sets psi_det_generators to
|
|
the current psi_det
|
|
|
|
|
|
`set_generators_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L113>`_
|
|
subroutines that sets psi_det_generators to
|
|
the current psi_det
|
|
|
|
|
|
`set_generators_to_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L1>`_
|
|
subroutines that sets psi_det_generators to
|
|
the current psi_det
|
|
|
|
|
|
`set_intermediate_normalization_lmct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`set_intermediate_normalization_mlct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L100>`_
|
|
Undocumented
|
|
|
|
|
|
`set_lmct_mlct_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L271>`_
|
|
Undocumented
|
|
|
|
|
|
`set_lmct_mlct_to_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L323>`_
|
|
Undocumented
|
|
|
|
|
|
`set_lmct_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L159>`_
|
|
Undocumented
|
|
|
|
|
|
`set_mlct_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L215>`_
|
|
Undocumented
|
|
|
|
|
|
`set_osoci_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L463>`_
|
|
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
|
|
|
|
|
`set_psi_det_as_input_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L49>`_
|
|
subroutines that sets psi_det_generators to
|
|
the current psi_det
|
|
|
|
|
|
`set_psi_det_to_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L80>`_
|
|
subroutines that sets psi_det_generators to
|
|
the current psi_det
|
|
|
|
|
|
`set_psi_det_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L136>`_
|
|
subroutines that sets psi_det_generators to
|
|
the current psi_det
|
|
|
|
|
|
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L56>`_
|
|
Size of the select_max array
|
|
|
|
|
|
`speed_up_convergence_foboscf <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L244>`_
|
|
if true, the threshold of the FOBO-SCF algorithms are increased with the iterations
|
|
|
|
|
|
`split_wf_generators_and_1h1p_and_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L757>`_
|
|
Undocumented
|
|
|
|
|
|
`split_wf_generators_and_1h1p_and_2h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L621>`_
|
|
Undocumented
|
|
|
|
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`standard_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L2>`_
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Undocumented
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`test <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/new_new_approach.irp.f#L9>`_
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Undocumented
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`test_new_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/new_new_approach.irp.f#L1>`_
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Undocumented
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`threshold_fobo_dm <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L142>`_
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threshold to eliminate small density matrix elements in the fobo procedure
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`threshold_lmct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L210>`_
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threshold to select the pertinent LMCT excitations at second order
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`threshold_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L40>`_
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threshold to select the pertinent MLCT excitations at second order
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`threshold_perturbative <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L312>`_
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when do_it_perturbative is True, threshold_perturbative select if a given determinant ia selected or not for beign taken into account in the FOBO-SCF treatment. In practive, if the coefficient is larger then threshold_perturbative it means that it not selected as the perturbation should not be too importan. A value of 0.01 is in general OK.
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`total_corr_e_1h1p_spin_flip <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L385>`_
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Undocumented
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`total_corr_e_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L273>`_
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Undocumented
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`total_corr_e_2h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L158>`_
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Undocumented
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`total_corr_e_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L9>`_
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Undocumented
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`update_density_matrix_alpha_osoci_read <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L242>`_
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one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha)
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one_body_dm_mo_beta_osoci =! one_body_dm_mo_beta_osoci +( Delta rho beta)
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`update_density_matrix_beta_osoci_read <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L223>`_
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one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha)
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one_body_dm_mo_beta_osoci =! one_body_dm_mo_beta_osoci +( Delta rho beta)
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`update_density_matrix_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L205>`_
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one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha)
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one_body_dm_mo_beta_osoci =! one_body_dm_mo_beta_osoci +( Delta rho beta)
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`update_dressing_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routine_new_approach.irp.f#L1>`_
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Undocumented
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`update_matrix_dressing_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L86>`_
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Undocumented
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`update_one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L628>`_
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Undocumented
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