2014-05-25 01:18:41 +02:00
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CISD
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====
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This is a test directory which builds a CISD by setting the follwoing rules:
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* The only generator determinant is the Hartee-Fock (single-reference method)
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* All generated determinants are included in the wave function (no perturbative
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selection)
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These rules are set in the ``H_apply.irp.f`` file.
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2014-05-13 13:57:58 +02:00
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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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2015-06-04 12:15:54 +02:00
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.. by the `update_README.py` script.
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2014-05-13 13:57:58 +02:00
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2015-06-04 12:15:54 +02:00
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.. image:: tree_dependency.png
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2015-05-12 10:39:49 +02:00
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2015-04-13 10:44:49 +02:00
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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2014-05-24 02:39:18 +02:00
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* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
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2014-05-13 13:57:58 +02:00
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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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2015-06-04 12:15:54 +02:00
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.. by the `update_README.py` script.
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2014-05-13 13:57:58 +02:00
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2015-07-20 14:19:11 +02:00
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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L414>`_
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2015-06-04 12:15:54 +02:00
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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/src/CISD/H_apply.irp.f_shell_8#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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L269>`_
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2015-06-04 12:15:54 +02:00
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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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2014-05-13 13:57:58 +02:00
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2015-06-29 10:35:29 +02:00
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`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L13>`_
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Undocumented
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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5931>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5405>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5734>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6703>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6177>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6506>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1299>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2071>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1545>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1874>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L773>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1102>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4387>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3861>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4190>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3615>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3089>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3418>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2843>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2317>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2646>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L527>`_
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2015-06-29 10:35:29 +02:00
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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/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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L330>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5159>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4633>`_
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2015-06-29 10:35:29 +02:00
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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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2015-07-20 14:19:11 +02:00
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`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4962>`_
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2015-06-29 10:35:29 +02:00
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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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