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452 lines
21 KiB
ReStructuredText
452 lines
21 KiB
ReStructuredText
====================
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CISD_selected Module
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====================
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/cisd_selection.irp.f#L1>`_
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Undocumented
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`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f#L13>`_
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Undocumented
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`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5931>`_
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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_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5405>`_
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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_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5734>`_
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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_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5159>`_
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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_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4633>`_
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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_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4962>`_
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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_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3615>`_
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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_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4387>`_
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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_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3861>`_
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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_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4190>`_
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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_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3089>`_
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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_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3418>`_
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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_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2843>`_
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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_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2317>`_
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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_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2646>`_
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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_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2071>`_
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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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1545>`_
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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_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1874>`_
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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_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1299>`_
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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_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L773>`_
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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_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1102>`_
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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_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L527>`_
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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_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1>`_
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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_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L330>`_
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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_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6703>`_
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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_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6177>`_
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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_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6506>`_
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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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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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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/src/Perturbation>`_
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* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
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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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* `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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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L537>`_
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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_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L3>`_
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Undocumented
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`h_apply_cisd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L119>`_
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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_cisd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L96>`_
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Undocumented
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`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L387>`_
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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_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f#L13>`_
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Undocumented
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`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1594>`_
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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_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L923>`_
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Undocumented
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`h_apply_cisd_selection_delta_rho_one_point_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1063>`_
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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_cisd_selection_delta_rho_one_point_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1028>`_
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Undocumented
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`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1392>`_
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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_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L674>`_
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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_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3>`_
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Undocumented
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`h_apply_cisd_selection_dipole_moment_z_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L143>`_
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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_cisd_selection_dipole_moment_z_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L108>`_
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Undocumented
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`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L472>`_
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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_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2514>`_
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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_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3434>`_
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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_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2763>`_
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Undocumented
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`h_apply_cisd_selection_epstein_nesbet_2x2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2903>`_
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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_cisd_selection_epstein_nesbet_2x2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2868>`_
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Undocumented
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`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3232>`_
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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_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1843>`_
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Undocumented
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`h_apply_cisd_selection_epstein_nesbet_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1983>`_
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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_cisd_selection_epstein_nesbet_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1948>`_
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Undocumented
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`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2312>`_
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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_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L8034>`_
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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_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7363>`_
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Undocumented
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`h_apply_cisd_selection_epstein_nesbet_sc2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7503>`_
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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_cisd_selection_epstein_nesbet_sc2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7468>`_
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Undocumented
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`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7832>`_
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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_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7114>`_
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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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6443>`_
|
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Undocumented
|
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|
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|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6583>`_
|
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Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
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|
|
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`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6548>`_
|
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Undocumented
|
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|
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|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6912>`_
|
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Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
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|
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`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6194>`_
|
|
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_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5523>`_
|
|
Undocumented
|
|
|
|
|
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5663>`_
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5628>`_
|
|
Undocumented
|
|
|
|
|
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5992>`_
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4354>`_
|
|
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_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3683>`_
|
|
Undocumented
|
|
|
|
|
|
`h_apply_cisd_selection_h_core_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3823>`_
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`h_apply_cisd_selection_h_core_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3788>`_
|
|
Undocumented
|
|
|
|
|
|
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4152>`_
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5274>`_
|
|
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_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4603>`_
|
|
Undocumented
|
|
|
|
|
|
`h_apply_cisd_selection_moller_plesset_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4743>`_
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`h_apply_cisd_selection_moller_plesset_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4708>`_
|
|
Undocumented
|
|
|
|
|
|
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5072>`_
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|