==================== CISD_selected Module ==================== Documentation ============= .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. `cisd `_ Undocumented `h_apply_cisd_selection `_ Undocumented `h_apply_cisd_selection_delta_rho_one_point `_ 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_delta_rho_one_point_diexc `_ 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_delta_rho_one_point_monoexc `_ 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_dipole_moment_z `_ 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_dipole_moment_z_diexc `_ 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_dipole_moment_z_monoexc `_ 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_epstein_nesbet `_ 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_2x2 `_ 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_2x2_diexc `_ 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_2x2_monoexc `_ 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_epstein_nesbet_diexc `_ 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_monoexc `_ 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_epstein_nesbet_sc2 `_ 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_diexc `_ 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_monoexc `_ 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_epstein_nesbet_sc2_no_projected `_ 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_no_projected_diexc `_ 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_no_projected_monoexc `_ 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_epstein_nesbet_sc2_projected `_ 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 `_ 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_monoexc `_ 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 `_ 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 `_ 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_monoexc `_ 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 `_ 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 `_ 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_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. .. image:: tree_dependency.png * `Perturbation `_ * `CISD `_ Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Perturbation `_ * `CISD `_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `cisd `_ Undocumented h_apply_cisd 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_diexc Undocumented h_apply_cisd_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_cisd_diexcp Undocumented h_apply_cisd_monoexc 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 `_ Undocumented h_apply_cisd_selection_delta_rho_one_point 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_delta_rho_one_point_diexc Undocumented h_apply_cisd_selection_delta_rho_one_point_diexcorg 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_delta_rho_one_point_diexcp Undocumented h_apply_cisd_selection_delta_rho_one_point_monoexc 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_dipole_moment_z 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_dipole_moment_z_diexc Undocumented h_apply_cisd_selection_dipole_moment_z_diexcorg 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_dipole_moment_z_diexcp Undocumented h_apply_cisd_selection_dipole_moment_z_monoexc 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_epstein_nesbet 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_2x2 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_2x2_diexc Undocumented h_apply_cisd_selection_epstein_nesbet_2x2_diexcorg 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_2x2_diexcp Undocumented h_apply_cisd_selection_epstein_nesbet_2x2_monoexc 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_epstein_nesbet_diexc Undocumented h_apply_cisd_selection_epstein_nesbet_diexcorg 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_diexcp Undocumented h_apply_cisd_selection_epstein_nesbet_monoexc 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_epstein_nesbet_sc2 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_diexc Undocumented h_apply_cisd_selection_epstein_nesbet_sc2_diexcorg 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_diexcp Undocumented h_apply_cisd_selection_epstein_nesbet_sc2_monoexc 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_epstein_nesbet_sc2_no_projected 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_no_projected_diexc Undocumented h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcorg 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_no_projected_diexcp Undocumented h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc 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_epstein_nesbet_sc2_projected 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 Undocumented h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcorg 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 Undocumented h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc 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 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 Undocumented h_apply_cisd_selection_h_core_diexcorg 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 Undocumented h_apply_cisd_selection_h_core_monoexc 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 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 Undocumented h_apply_cisd_selection_moller_plesset_diexcorg 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 Undocumented h_apply_cisd_selection_moller_plesset_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.