CID ==== This is a test directory which builds a CID by setting the follwoing rules: * The only generator determinant is the Hartee-Fock (single-reference method) * All generated determinants are included in the wave function (no perturbative selection) These rules are set in the ``H_apply.irp.f`` file. Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. .. image:: tree_dependency.png * `Selectors_full `_ * `SingleRefMethod `_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. `cid `_ Undocumented `h_apply_cid `_ 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_cid_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_cid_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 `_ 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 .. by the `update_README.py` script. .. image:: tree_dependency.png * `Selectors_full `_ * `SingleRefMethod `_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `cid `_ Undocumented h_apply_cid 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_cid_diexc Undocumented h_apply_cid_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_cid_diexcp Undocumented h_apply_cid_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.